(2E)-3-methyl-2-[(2E,4E,6E,8E)-9-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]spiro[benzo[e]indole-1,1'-cyclopentane]

C41H41N2+ — CID 58434261

About (2E)-3-methyl-2-[(2E,4E,6E,8E)-9-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]spiro[benzo[e]indole-1,1'-cyclopentane]

(2E)-3-methyl-2-[(2E,4E,6E,8E)-9-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]spiro[benzo[e]indole-1,1'-cyclopentane] (PubChem CID 58434261) has the molecular formula C41H41N2+ and a molecular weight of 561.79 g/mol. Its IUPAC name is (2E)-3-methyl-2-[(2E,4E,6E,8E)-9-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]spiro[benzo[e]indole-1,1'-cyclopentane].

Molecular Properties

• Compound Name: (2E)-3-methyl-2-[(2E,4E,6E,8E)-9-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]spiro[benzo[e]indole-1,1'-cyclopentane]
• PubChem CID: 58434261
• Molecular Formula: C41H41N2+
• Molecular Weight: 561.79 g/mol
• Exact Mass: 561.33
• IUPAC Name: (2E)-3-methyl-2-[(2E,4E,6E,8E)-9-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]spiro[benzo[e]indole-1,1'-cyclopentane]
• SMILES: CN1/C(=C/C=C/C=C/C=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C2(CCCC2)c2c1ccc1ccccc21
• InChI: InChI=1S/C41H41N2/c1-40(2)36(42(3)34-26-24-30-18-12-14-20-32(30)38(34)40)22-10-8-6-5-7-9-11-23-37-41(28-16-17-29-41)39-33-21-15-13-19-31(33)25-27-35(39)43(37)4/h5-15,18-27H,16-17,28-29H2,1-4H3/q+1
• InChIKey: PUAYSSSMVODREU-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.79
LogP ≤ 5	10.07
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 (2E)-3-methyl-2-[(2E,4E,6E,8E)-9-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]spiro[benzo[e]indole-1,1'-cyclopentane]?

The IUPAC name of (2E)-3-methyl-2-[(2E,4E,6E,8E)-9-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]spiro[benzo[e]indole-1,1'-cyclopentane] (CID 58434261) is (2E)-3-methyl-2-[(2E,4E,6E,8E)-9-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]spiro[benzo[e]indole-1,1'-cyclopentane].

What is the SMILES notation for (2E)-3-methyl-2-[(2E,4E,6E,8E)-9-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]spiro[benzo[e]indole-1,1'-cyclopentane]?

The canonical SMILES for (2E)-3-methyl-2-[(2E,4E,6E,8E)-9-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]spiro[benzo[e]indole-1,1'-cyclopentane] is CN1/C(=C/C=C/C=C/C=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C2(CCCC2)c2c1ccc1ccccc21.

What is the InChIKey of (2E)-3-methyl-2-[(2E,4E,6E,8E)-9-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]spiro[benzo[e]indole-1,1'-cyclopentane]?

The InChIKey is PUAYSSSMVODREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N2/c1-40(2)36(42(3)34-26-24-30-18-12-14-20-32(30)38(34)40)22-10-8-6-5-7-9-11-23-37-41(28-16-17-29-41)39-33-21-15-13-19-31(33)25-27-35(39)43(37)4/h5-15,18-27H,16-17,28-29H2,1-4H3/q+1.

What are the key properties of (2E)-3-methyl-2-[(2E,4E,6E,8E)-9-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]spiro[benzo[e]indole-1,1'-cyclopentane]?

(2E)-3-methyl-2-[(2E,4E,6E,8E)-9-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]spiro[benzo[e]indole-1,1'-cyclopentane] has a molecular weight of 561.79 g/mol, XLogP of 10.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-methyl-2-[(2E,4E,6E,8E)-9-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]spiro[benzo[e]indole-1,1'-cyclopentane] is sourced from PubChem (CID 58434261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).