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

C63H55N2+ — CID 123543919

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

1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-methylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-methylbenzo[e]indole (PubChem CID 123543919) has the molecular formula C63H55N2+ and a molecular weight of 840.15 g/mol. Its IUPAC name is 1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-methylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-methylbenzo[e]indole.

Molecular Properties

• Compound Name: 1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-methylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-methylbenzo[e]indole
• PubChem CID: 123543919
• Molecular Formula: C63H55N2+
• Molecular Weight: 840.15 g/mol
• Exact Mass: 839.44
• IUPAC Name: 1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-methylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-methylbenzo[e]indole
• SMILES: CN1C(=CC=C/C=C/C=C\C=C\C2=[N+](C)c3ccc4ccccc4c3C2(Cc2ccccc2)Cc2ccccc2)C(Cc2ccccc2)(Cc2ccccc2)c2c1ccc1ccccc21
• InChI: InChI=1S/C63H55N2/c1-64-56-42-40-52-34-22-24-36-54(52)60(56)62(44-48-26-12-8-13-27-48,45-49-28-14-9-15-29-49)58(64)38-20-6-4-3-5-7-21-39-59-63(46-50-30-16-10-17-31-50,47-51-32-18-11-19-33-51)61-55-37-25-23-35-53(55)41-43-57(61)65(59)2/h3-43H,44-47H2,1-2H3/q+1
• InChIKey: QQUKFUOZWBXHOZ-UHFFFAOYSA-N
• XLogP: 14.43
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.15
LogP ≤ 5	14.43
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-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-methylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-methylbenzo[e]indole?

The IUPAC name of 1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-methylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-methylbenzo[e]indole (CID 123543919) is 1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-methylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-methylbenzo[e]indole.

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

The canonical SMILES for 1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-methylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-methylbenzo[e]indole is CN1C(=CC=C/C=C/C=C\C=C\C2=[N+](C)c3ccc4ccccc4c3C2(Cc2ccccc2)Cc2ccccc2)C(Cc2ccccc2)(Cc2ccccc2)c2c1ccc1ccccc21.

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

The InChIKey is QQUKFUOZWBXHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H55N2/c1-64-56-42-40-52-34-22-24-36-54(52)60(56)62(44-48-26-12-8-13-27-48,45-49-28-14-9-15-29-49)58(64)38-20-6-4-3-5-7-21-39-59-63(46-50-30-16-10-17-31-50,47-51-32-18-11-19-33-51)61-55-37-25-23-35-53(55)41-43-57(61)65(59)2/h3-43H,44-47H2,1-2H3/q+1.

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

1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-methylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-methylbenzo[e]indole has a molecular weight of 840.15 g/mol, XLogP of 14.43, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-methylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-methylbenzo[e]indole is sourced from PubChem (CID 123543919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).