1,1-dibenzyl-2-[9-(1,1-dibenzyl-3-methylbenzo[e]indol-3-ium-2-yl)-6-ethyl-4-methylnona-2,4,6,8-tetraenylidene]-3-methylbenzo[e]indole

C66H61N2+ — CID 76785084

About 1,1-dibenzyl-2-[9-(1,1-dibenzyl-3-methylbenzo[e]indol-3-ium-2-yl)-6-ethyl-4-methylnona-2,4,6,8-tetraenylidene]-3-methylbenzo[e]indole

1,1-dibenzyl-2-[9-(1,1-dibenzyl-3-methylbenzo[e]indol-3-ium-2-yl)-6-ethyl-4-methylnona-2,4,6,8-tetraenylidene]-3-methylbenzo[e]indole (PubChem CID 76785084) has the molecular formula C66H61N2+ and a molecular weight of 882.23 g/mol. Its IUPAC name is 1,1-dibenzyl-2-[9-(1,1-dibenzyl-3-methylbenzo[e]indol-3-ium-2-yl)-6-ethyl-4-methylnona-2,4,6,8-tetraenylidene]-3-methylbenzo[e]indole.

Molecular Properties

• Compound Name: 1,1-dibenzyl-2-[9-(1,1-dibenzyl-3-methylbenzo[e]indol-3-ium-2-yl)-6-ethyl-4-methylnona-2,4,6,8-tetraenylidene]-3-methylbenzo[e]indole
• PubChem CID: 76785084
• Molecular Formula: C66H61N2+
• Molecular Weight: 882.23 g/mol
• Exact Mass: 881.48
• IUPAC Name: 1,1-dibenzyl-2-[9-(1,1-dibenzyl-3-methylbenzo[e]indol-3-ium-2-yl)-6-ethyl-4-methylnona-2,4,6,8-tetraenylidene]-3-methylbenzo[e]indole
• SMILES: CCC(C=C(C)C=CC=C1N(C)c2ccc3ccccc3c2C1(Cc1ccccc1)Cc1ccccc1)=CC=CC1=[N+](C)c2ccc3ccccc3c2C1(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C66H61N2/c1-5-50(33-23-39-62-66(47-53-29-14-8-15-30-53,48-54-31-16-9-17-32-54)64-58-37-21-19-35-56(58)41-43-60(64)68(62)4)44-49(2)24-22-38-61-65(45-51-25-10-6-11-26-51,46-52-27-12-7-13-28-52)63-57-36-20-18-34-55(57)40-42-59(63)67(61)3/h6-44H,5,45-48H2,1-4H3/q+1
• InChIKey: ZQUZSNZBAOGKAT-UHFFFAOYSA-N
• XLogP: 15.60
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.23
LogP ≤ 5	15.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1-dibenzyl-2-[9-(1,1-dibenzyl-3-methylbenzo[e]indol-3-ium-2-yl)-6-ethyl-4-methylnona-2,4,6,8-tetraenylidene]-3-methylbenzo[e]indole?

The IUPAC name of 1,1-dibenzyl-2-[9-(1,1-dibenzyl-3-methylbenzo[e]indol-3-ium-2-yl)-6-ethyl-4-methylnona-2,4,6,8-tetraenylidene]-3-methylbenzo[e]indole (CID 76785084) is 1,1-dibenzyl-2-[9-(1,1-dibenzyl-3-methylbenzo[e]indol-3-ium-2-yl)-6-ethyl-4-methylnona-2,4,6,8-tetraenylidene]-3-methylbenzo[e]indole.

What is the SMILES notation for 1,1-dibenzyl-2-[9-(1,1-dibenzyl-3-methylbenzo[e]indol-3-ium-2-yl)-6-ethyl-4-methylnona-2,4,6,8-tetraenylidene]-3-methylbenzo[e]indole?

The canonical SMILES for 1,1-dibenzyl-2-[9-(1,1-dibenzyl-3-methylbenzo[e]indol-3-ium-2-yl)-6-ethyl-4-methylnona-2,4,6,8-tetraenylidene]-3-methylbenzo[e]indole is CCC(C=C(C)C=CC=C1N(C)c2ccc3ccccc3c2C1(Cc1ccccc1)Cc1ccccc1)=CC=CC1=[N+](C)c2ccc3ccccc3c2C1(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of 1,1-dibenzyl-2-[9-(1,1-dibenzyl-3-methylbenzo[e]indol-3-ium-2-yl)-6-ethyl-4-methylnona-2,4,6,8-tetraenylidene]-3-methylbenzo[e]indole?

The InChIKey is ZQUZSNZBAOGKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H61N2/c1-5-50(33-23-39-62-66(47-53-29-14-8-15-30-53,48-54-31-16-9-17-32-54)64-58-37-21-19-35-56(58)41-43-60(64)68(62)4)44-49(2)24-22-38-61-65(45-51-25-10-6-11-26-51,46-52-27-12-7-13-28-52)63-57-36-20-18-34-55(57)40-42-59(63)67(61)3/h6-44H,5,45-48H2,1-4H3/q+1.

What are the key properties of 1,1-dibenzyl-2-[9-(1,1-dibenzyl-3-methylbenzo[e]indol-3-ium-2-yl)-6-ethyl-4-methylnona-2,4,6,8-tetraenylidene]-3-methylbenzo[e]indole?

1,1-dibenzyl-2-[9-(1,1-dibenzyl-3-methylbenzo[e]indol-3-ium-2-yl)-6-ethyl-4-methylnona-2,4,6,8-tetraenylidene]-3-methylbenzo[e]indole has a molecular weight of 882.23 g/mol, XLogP of 15.60, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-dibenzyl-2-[9-(1,1-dibenzyl-3-methylbenzo[e]indol-3-ium-2-yl)-6-ethyl-4-methylnona-2,4,6,8-tetraenylidene]-3-methylbenzo[e]indole is sourced from PubChem (CID 76785084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).