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

C46H45N2+ — CID 46783906

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

1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole (PubChem CID 46783906) has the molecular formula C46H45N2+ and a molecular weight of 625.88 g/mol. Its IUPAC name is 1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole.

Molecular Properties

• Compound Name: 1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole
• PubChem CID: 46783906
• Molecular Formula: C46H45N2+
• Molecular Weight: 625.88 g/mol
• Exact Mass: 625.36
• IUPAC Name: 1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole
• SMILES: CCCCn1c(=CC=C2CCCC(C=CC3=[N+](CCCC)c4cccc5cccc3c45)=C2c2ccccc2)c2cccc3cccc1c32
• InChI: InChI=1S/C46H45N2/c1-3-5-31-47-40(38-23-11-19-34-21-13-25-42(47)45(34)38)29-27-36-17-10-18-37(44(36)33-15-8-7-9-16-33)28-30-41-39-24-12-20-35-22-14-26-43(46(35)39)48(41)32-6-4-2/h7-9,11-16,19-30H,3-6,10,17-18,31-32H2,1-2H3/q+1
• InChIKey: ZRFVJUBLKMYBAH-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 7.94 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.88
LogP ≤ 5	11.31
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 1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole?

The IUPAC name of 1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole (CID 46783906) is 1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole.

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

The canonical SMILES for 1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole is CCCCn1c(=CC=C2CCCC(C=CC3=[N+](CCCC)c4cccc5cccc3c45)=C2c2ccccc2)c2cccc3cccc1c32.

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

The InChIKey is ZRFVJUBLKMYBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45N2/c1-3-5-31-47-40(38-23-11-19-34-21-13-25-42(47)45(34)38)29-27-36-17-10-18-37(44(36)33-15-8-7-9-16-33)28-30-41-39-24-12-20-35-22-14-26-43(46(35)39)48(41)32-6-4-2/h7-9,11-16,19-30H,3-6,10,17-18,31-32H2,1-2H3/q+1.

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

1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole has a molecular weight of 625.88 g/mol, XLogP of 11.31, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole is sourced from PubChem (CID 46783906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).