2-[(E,3E)-3-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane]

C48H45N2+ — CID 58771702

About 2-[(E,3E)-3-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane]

2-[(E,3E)-3-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane] (PubChem CID 58771702) has the molecular formula C48H45N2+ and a molecular weight of 649.90 g/mol. Its IUPAC name is 2-[(E,3E)-3-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane].

Molecular Properties

• Compound Name: 2-[(E,3E)-3-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane]
• PubChem CID: 58771702
• Molecular Formula: C48H45N2+
• Molecular Weight: 649.90 g/mol
• Exact Mass: 649.36
• IUPAC Name: 2-[(E,3E)-3-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane]
• SMILES: CN1/C(=C/C=C/C2=[N+](C)c3c(ccc4ccccc34)C23CCCCC3)C(Cc2ccccc2)(Cc2ccccc2)c2c1ccc1ccccc21
• InChI: InChI=1S/C48H45N2/c1-49-42-30-28-37-21-10-12-23-39(37)45(42)48(33-35-17-6-3-7-18-35,34-36-19-8-4-9-20-36)44(49)26-16-25-43-47(31-14-5-15-32-47)41-29-27-38-22-11-13-24-40(38)46(41)50(43)2/h3-4,6-13,16-30H,5,14-15,31-34H2,1-2H3/q+1
• InChIKey: BYMKIORAYGKHGT-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.90
LogP ≤ 5	11.24
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 2-[(E,3E)-3-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane]?

The IUPAC name of 2-[(E,3E)-3-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane] (CID 58771702) is 2-[(E,3E)-3-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane].

What is the SMILES notation for 2-[(E,3E)-3-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane]?

The canonical SMILES for 2-[(E,3E)-3-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane] is CN1/C(=C/C=C/C2=[N+](C)c3c(ccc4ccccc34)C23CCCCC3)C(Cc2ccccc2)(Cc2ccccc2)c2c1ccc1ccccc21.

What is the InChIKey of 2-[(E,3E)-3-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane]?

The InChIKey is BYMKIORAYGKHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45N2/c1-49-42-30-28-37-21-10-12-23-39(37)45(42)48(33-35-17-6-3-7-18-35,34-36-19-8-4-9-20-36)44(49)26-16-25-43-47(31-14-5-15-32-47)41-29-27-38-22-11-13-24-40(38)46(41)50(43)2/h3-4,6-13,16-30H,5,14-15,31-34H2,1-2H3/q+1.

What are the key properties of 2-[(E,3E)-3-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane]?

2-[(E,3E)-3-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane] has a molecular weight of 649.90 g/mol, XLogP of 11.24, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E,3E)-3-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methylspiro[benzo[g]indol-1-ium-3,1'-cyclohexane] is sourced from PubChem (CID 58771702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).