3-methyl-2-[9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]spiro[benzo[e]indol-3-ium-1,1'-cyclohexane]

C45H47N2+ — CID 76785159

About 3-methyl-2-[9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]spiro[benzo[e]indol-3-ium-1,1'-cyclohexane]

3-methyl-2-[9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]spiro[benzo[e]indol-3-ium-1,1'-cyclohexane] (PubChem CID 76785159) has the molecular formula C45H47N2+ and a molecular weight of 615.89 g/mol. Its IUPAC name is 3-methyl-2-[9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]spiro[benzo[e]indol-3-ium-1,1'-cyclohexane].

Molecular Properties

• Compound Name: 3-methyl-2-[9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]spiro[benzo[e]indol-3-ium-1,1'-cyclohexane]
• PubChem CID: 76785159
• Molecular Formula: C45H47N2+
• Molecular Weight: 615.89 g/mol
• Exact Mass: 615.37
• IUPAC Name: 3-methyl-2-[9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]spiro[benzo[e]indol-3-ium-1,1'-cyclohexane]
• SMILES: CN1C(=CC=CC=CC=CC=CC2=[N+](C)c3ccc4ccccc4c3C23CCCCC3)C2(CCCCC2)c2c1ccc1ccccc21
• InChI: InChI=1S/C45H47N2/c1-46-38-28-26-34-20-12-14-22-36(34)42(38)44(30-16-8-17-31-44)40(46)24-10-6-4-3-5-7-11-25-41-45(32-18-9-19-33-45)43-37-23-15-13-21-35(37)27-29-39(43)47(41)2/h3-7,10-15,20-29H,8-9,16-19,30-33H2,1-2H3/q+1
• InChIKey: LNNZPMSEGGRPDL-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.89
LogP ≤ 5	11.38
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 3-methyl-2-[9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]spiro[benzo[e]indol-3-ium-1,1'-cyclohexane]?

The IUPAC name of 3-methyl-2-[9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]spiro[benzo[e]indol-3-ium-1,1'-cyclohexane] (CID 76785159) is 3-methyl-2-[9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]spiro[benzo[e]indol-3-ium-1,1'-cyclohexane].

What is the SMILES notation for 3-methyl-2-[9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]spiro[benzo[e]indol-3-ium-1,1'-cyclohexane]?

The canonical SMILES for 3-methyl-2-[9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]spiro[benzo[e]indol-3-ium-1,1'-cyclohexane] is CN1C(=CC=CC=CC=CC=CC2=[N+](C)c3ccc4ccccc4c3C23CCCCC3)C2(CCCCC2)c2c1ccc1ccccc21.

What is the InChIKey of 3-methyl-2-[9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]spiro[benzo[e]indol-3-ium-1,1'-cyclohexane]?

The InChIKey is LNNZPMSEGGRPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N2/c1-46-38-28-26-34-20-12-14-22-36(34)42(38)44(30-16-8-17-31-44)40(46)24-10-6-4-3-5-7-11-25-41-45(32-18-9-19-33-45)43-37-23-15-13-21-35(37)27-29-39(43)47(41)2/h3-7,10-15,20-29H,8-9,16-19,30-33H2,1-2H3/q+1.

What are the key properties of 3-methyl-2-[9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]spiro[benzo[e]indol-3-ium-1,1'-cyclohexane]?

3-methyl-2-[9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]spiro[benzo[e]indol-3-ium-1,1'-cyclohexane] has a molecular weight of 615.89 g/mol, XLogP of 11.38, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]spiro[benzo[e]indol-3-ium-1,1'-cyclohexane] is sourced from PubChem (CID 76785159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).