1-benzyl-2-[(E,3E)-3-(3,3-dibenzyl-1,5-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium

C48H45N2+ — CID 89142585

About 1-benzyl-2-[(E,3E)-3-(3,3-dibenzyl-1,5-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium

1-benzyl-2-[(E,3E)-3-(3,3-dibenzyl-1,5-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium (PubChem CID 89142585) has the molecular formula C48H45N2+ and a molecular weight of 649.90 g/mol. Its IUPAC name is 1-benzyl-2-[(E,3E)-3-(3,3-dibenzyl-1,5-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium.

Molecular Properties

• Compound Name: 1-benzyl-2-[(E,3E)-3-(3,3-dibenzyl-1,5-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium
• PubChem CID: 89142585
• Molecular Formula: C48H45N2+
• Molecular Weight: 649.90 g/mol
• Exact Mass: 649.36
• IUPAC Name: 1-benzyl-2-[(E,3E)-3-(3,3-dibenzyl-1,5-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium
• SMILES: Cc1ccc2c(c1)C(Cc1ccccc1)(Cc1ccccc1)/C(=C\C=C\C1=[N+](C)c3ccc4ccccc4c3C1(C)Cc1ccccc1)N2C
• InChI: InChI=1S/C48H45N2/c1-35-27-29-42-41(31-35)48(33-37-19-10-6-11-20-37,34-38-21-12-7-13-22-38)45(49(42)3)26-16-25-44-47(2,32-36-17-8-5-9-18-36)46-40-24-15-14-23-39(40)28-30-43(46)50(44)4/h5-31H,32-34H2,1-4H3/q+1
• InChIKey: NBYOSYKFNBPJCK-UHFFFAOYSA-N
• XLogP: 10.69
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.90
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[(E,3E)-3-(3,3-dibenzyl-1,5-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium?

The IUPAC name of 1-benzyl-2-[(E,3E)-3-(3,3-dibenzyl-1,5-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium (CID 89142585) is 1-benzyl-2-[(E,3E)-3-(3,3-dibenzyl-1,5-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium.

What is the SMILES notation for 1-benzyl-2-[(E,3E)-3-(3,3-dibenzyl-1,5-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium?

The canonical SMILES for 1-benzyl-2-[(E,3E)-3-(3,3-dibenzyl-1,5-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium is Cc1ccc2c(c1)C(Cc1ccccc1)(Cc1ccccc1)/C(=C\C=C\C1=[N+](C)c3ccc4ccccc4c3C1(C)Cc1ccccc1)N2C.

What is the InChIKey of 1-benzyl-2-[(E,3E)-3-(3,3-dibenzyl-1,5-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium?

The InChIKey is NBYOSYKFNBPJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45N2/c1-35-27-29-42-41(31-35)48(33-37-19-10-6-11-20-37,34-38-21-12-7-13-22-38)45(49(42)3)26-16-25-44-47(2,32-36-17-8-5-9-18-36)46-40-24-15-14-23-39(40)28-30-43(46)50(44)4/h5-31H,32-34H2,1-4H3/q+1.

What are the key properties of 1-benzyl-2-[(E,3E)-3-(3,3-dibenzyl-1,5-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium?

1-benzyl-2-[(E,3E)-3-(3,3-dibenzyl-1,5-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium has a molecular weight of 649.90 g/mol, XLogP of 10.69, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2-[(E,3E)-3-(3,3-dibenzyl-1,5-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium is sourced from PubChem (CID 89142585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).