(2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole

C40H40ClN2+ — CID 44537542

About (2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole

(2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole (PubChem CID 44537542) has the molecular formula C40H40ClN2+ and a molecular weight of 584.23 g/mol. Its IUPAC name is (2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole.

Molecular Properties

• Compound Name: (2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole
• PubChem CID: 44537542
• Molecular Formula: C40H40ClN2+
• Molecular Weight: 584.23 g/mol
• Exact Mass: 583.29
• IUPAC Name: (2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole
• SMILES: CCCCn1/c(=C\C=C2/CCCC(/C=C/C3=[N+](CCCC)c4cccc5cccc3c45)=C2Cl)c2cccc3cccc1c32
• InChI: InChI=1S/C40H40ClN2/c1-3-5-26-42-34(32-18-8-12-28-14-10-20-36(42)38(28)32)24-22-30-16-7-17-31(40(30)41)23-25-35-33-19-9-13-29-15-11-21-37(39(29)33)43(35)27-6-4-2/h8-15,18-25H,3-7,16-17,26-27H2,1-2H3/q+1
• InChIKey: ZRDYGLALSUQYBP-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 7.94 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.23
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole?

The IUPAC name of (2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole (CID 44537542) is (2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole.

What is the SMILES notation for (2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole?

The canonical SMILES for (2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole is CCCCn1/c(=C\C=C2/CCCC(/C=C/C3=[N+](CCCC)c4cccc5cccc3c45)=C2Cl)c2cccc3cccc1c32.

What is the InChIKey of (2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole?

The InChIKey is ZRDYGLALSUQYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40ClN2/c1-3-5-26-42-34(32-18-8-12-28-14-10-20-36(42)38(28)32)24-22-30-16-7-17-31(40(30)41)23-25-35-33-19-9-13-29-15-11-21-37(39(29)33)43(35)27-6-4-2/h8-15,18-25H,3-7,16-17,26-27H2,1-2H3/q+1.

What are the key properties of (2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole?

(2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole has a molecular weight of 584.23 g/mol, XLogP of 10.35, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole is sourced from PubChem (CID 44537542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).