Structure

1,1,4,4-Tetraphenyl-1,3-butadiene

CAS
1450-63-1
Catalog Number
ACM1450631-1
Category
Organic & Printed Electronics
Molecular Weight
358.48
Molecular Formula
C28H22

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Specification

Synonyms
TPB
IUPAC Name
1,4,4-triphenylbuta-1,3-dienylbenzene
Canonical SMILES
C1=CC=C(C=C1)C(=CC=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C28H22/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-22H
InChI Key
KLCLIOISYBHYDZ-UHFFFAOYSA-N
Boiling Point
201 °C
Melting Point
201 °C
Appearance
White powder
Storage
room temp
Assay
≥99%
Complexity
412
Condition To Avoid
Light Sensitive
Covalently-Bonded Unit Count
1
EC Number
215-914-7
Exact Mass
358.172151g/mol
Formal Charge
0
Hazard Statements
H315 : Causes skin irritation.H319 : Causes serious eye irritation.
H-Bond Acceptor
0
H-Bond Donor
0
Heavy Atom Count
28
MDL Number
MFCD00004766
Monoisotopic Mass
358.172151g/mol
NSC Number
12572
Packaging
5 g in glass bottle
Precautionary Statements
P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves/ eye protection/ face protection.P337 + P313 : If eye irritation persists: Get medical advice/ attention.P305 + P351 + P338 : IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.P302 + P352 : IF ON SKIN: Wash with plenty of soap and water.P332 + P313 : If skin irritation occurs: Get medical advice/ attention.P362 : Take off contaminated clothing and wash before reuse.
Quality Level
100
Rotatable Bond Count
5
Signal Word
Warning
XLogP3
8.6
What is the molecular formula of 1,1,4,4-Tetraphenyl-1,3-butadiene?

The molecular formula is C28H22.

What is the molecular weight of 1,1,4,4-Tetraphenyl-1,3-butadiene?

The molecular weight is 358.5 g/mol.

What is the IUPAC name of 1,1,4,4-Tetraphenyl-1,3-butadiene?

The IUPAC name is 1,4,4-triphenylbuta-1,3-dienylbenzene.

What is the InChI of 1,1,4,4-Tetraphenyl-1,3-butadiene?

The InChI is InChI=1S/C28H22/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-22H.

What is the InChIKey of 1,1,4,4-Tetraphenyl-1,3-butadiene?

The InChIKey is KLCLIOISYBHYDZ-UHFFFAOYSA-N.

What is the canonical SMILES of 1,1,4,4-Tetraphenyl-1,3-butadiene?

The canonical SMILES is C1=CC=C(C=C1)C(=CC=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.

What is the CAS number of 1,1,4,4-Tetraphenyl-1,3-butadiene?

The CAS number is 1450-63-1.

What is the XLogP3-AA value of 1,1,4,4-Tetraphenyl-1,3-butadiene?

The XLogP3-AA value is 8.6.

How many rotatable bonds does 1,1,4,4-Tetraphenyl-1,3-butadiene have?

It has 5 rotatable bonds.

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