1-Butyl-2-[2-[3-[(1-butyl-6-chloro-benz[cd]indol-2(1 H)-ylidene)ethylidene]-2-chloro-5-methyl-1-cyclohexen-1-yl]ethenyl]-6-chlorobenz[cd]indolium tetrafluoroborate

• CAS: 155614-00-9
• Catalog Number: ACM155614009
• Category: Organic & Printed Electronics
• Molecular Weight: 753.93
• Molecular Formula: C₄₁H₄₀BCl₃F₄N₂
• Synonyms: IR-1050;1-BUTYL-2-[2-[3-[(1-BUTYL-6-CHLORO-BENZ[CD]INDOL-2(1 H)-YLIDENE)ETHYLIDENE]-2-CHLORO-5-METHYL-1-CYCLOHEXEN-1-YL]ETHENYL]-6-CHLOROBENZ[CD]INDOLIUM TETRAFLUOROBORATE;BUTYL((BU-CL-BENZINDOLYLIDENE-ET=)CL-ME- CYCLOHEXENYLETHENYL)CL-BENZINDOLIUMBF4;1-B
• IUPAC Name: (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chloro-5-methylcyclohex-2-en-1-ylidene]ethylidene]-6-chlorobenzo[cd]indole;tetrafluoroborate
• Canonical SMILES: [B-](F)(F)(F)F.CCCCN1C2=C3C(=C(C=C2)Cl)C=CC=C3C1=CC=C4CC(CC(=C4Cl)C=CC5=[N+](C6=C7C5=CC=CC7=C(C=C6)Cl)CCCC)C
• InChI Key: MIQPSXMNDUZFOT-UHFFFAOYSA-N
• H-Bond Acceptor: 6
• H-Bond Donor: 0

Custom Q&A

What is the molecular formula of the compound with PubChem CID 87467564?

The molecular formula of the compound is C41H40BCl3F4N2.

What is the IUPAC name of the compound?

The IUPAC name of the compound is (2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chloro-5-methylcyclohex-2-en-1-ylidene]ethylidene]-6-chlorobenzo[cd]indole;tetrafluoroborate.

What is the molecular weight of the compound?

The molecular weight of the compound is 753.9 g/mol.

How many hydrogen bond acceptors does the compound have?

The compound has 6 hydrogen bond acceptors.

What is the exact mass of the compound?

The exact mass of the compound is 752.228625 g/mol.

How many rotatable bonds does the compound have?

The compound has 9 rotatable bonds.

What is the topological polar surface area of the compound?

The topological polar surface area of the compound is 6.2 Ų.

How many heavy atoms are present in the compound?

There are 51 heavy atoms in the compound.

How many defined bond stereocenters does the compound have?

The compound has 3 defined bond stereocenters.

What is the complexity of the compound?

The complexity of the compound is 1210.