2-[(1E,3E,5E,7E,9E)-4,6-dimethyl-9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]

C47H51N2+ — CID 58434266

IUPAC2-[(1E,3E,5E,7E,9E)-4,6-dimethyl-9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]
SMILESCC(=C\C=C\C1=[N+](C)c2ccc3ccccc3c2C12CCCCC2)/C=C(C)/C=C/C=C1/N(C)c2ccc3ccccc3c2C12CCCCC2
InChIInChI=1S/C47H51N2/c1-34(17-15-23-42-46(29-11-5-12-30-46)44-38-21-9-7-19-36(38)25-27-40(44)48(42)3)33-35(2)18-16-24-43-47(31-13-6-14-32-47)45-39-22-10-8-20-37(39)26-28-41(45)49(43)4/h7-10,15-28,33H,5-6,11-14,29-32H2,1-4H3/q+1
InChIKeyDOPJYNDVGTXGJJ-UHFFFAOYSA-N
MW643.94 g/mol
LogP12.16
Rot. Bonds5

About 2-[(1E,3E,5E,7E,9E)-4,6-dimethyl-9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]

2-[(1E,3E,5E,7E,9E)-4,6-dimethyl-9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane] (PubChem CID 58434266) has the molecular formula C47H51N2+ and a molecular weight of 643.94 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7E,9E)-4,6-dimethyl-9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane].

Molecular Properties

Compound Name2-[(1E,3E,5E,7E,9E)-4,6-dimethyl-9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]
PubChem CID58434266
Molecular FormulaC47H51N2+
Molecular Weight643.94 g/mol
Exact Mass643.40
IUPAC Name2-[(1E,3E,5E,7E,9E)-4,6-dimethyl-9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]
SMILESCC(=C\C=C\C1=[N+](C)c2ccc3ccccc3c2C12CCCCC2)/C=C(C)/C=C/C=C1/N(C)c2ccc3ccccc3c2C12CCCCC2
InChIInChI=1S/C47H51N2/c1-34(17-15-23-42-46(29-11-5-12-30-46)44-38-21-9-7-19-36(38)25-27-40(44)48(42)3)33-35(2)18-16-24-43-47(31-13-6-14-32-47)45-39-22-10-8-20-37(39)26-28-41(45)49(43)4/h7-10,15-28,33H,5-6,11-14,29-32H2,1-4H3/q+1
InChIKeyDOPJYNDVGTXGJJ-UHFFFAOYSA-N
XLogP12.16
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.94
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(1E,3E,5E,7E,9E)-4,6-dimethyl-9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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
2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]
CID 72531130
3-[1,3-dimethyl-2-[3-(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane]-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]propanoic acid
CID 72526399
1,1-dibenzyl-2-[9-(1,1-dibenzyl-3-methylbenzo[e]indol-3-ium-2-yl)-6-ethyl-4-methylnona-2,4,6,8-tetraenylidene]-3-methylbenzo[e]indole
CID 76785084
2-[4,6-dibromo-9-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,1,3-trimethylbenzo[e]indole
CID 76785060
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
2-[5-[1,3-dimethyl-3-(pyridin-2-ylmethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclopentane]
CID 76593861
3-propyl-2-[(1E,3E,5E,7E,9E)-9-(3-propylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]spiro[benzo[e]indol-3-ium-1,1'-cyclohexane]
CID 58434312
2-[(E,3E)-3-[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]
CID 59006042
(2E)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole chloride
CID 167312755
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E,7E,9E)-4,6-dimethyl-9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]?
The IUPAC name of 2-[(1E,3E,5E,7E,9E)-4,6-dimethyl-9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane] (CID 58434266) is 2-[(1E,3E,5E,7E,9E)-4,6-dimethyl-9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane].
What is the SMILES notation for 2-[(1E,3E,5E,7E,9E)-4,6-dimethyl-9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]?
The canonical SMILES for 2-[(1E,3E,5E,7E,9E)-4,6-dimethyl-9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane] is CC(=C\C=C\C1=[N+](C)c2ccc3ccccc3c2C12CCCCC2)/C=C(C)/C=C/C=C1/N(C)c2ccc3ccccc3c2C12CCCCC2.
What is the InChIKey of 2-[(1E,3E,5E,7E,9E)-4,6-dimethyl-9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]?
The InChIKey is DOPJYNDVGTXGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51N2/c1-34(17-15-23-42-46(29-11-5-12-30-46)44-38-21-9-7-19-36(38)25-27-40(44)48(42)3)33-35(2)18-16-24-43-47(31-13-6-14-32-47)45-39-22-10-8-20-37(39)26-28-41(45)49(43)4/h7-10,15-28,33H,5-6,11-14,29-32H2,1-4H3/q+1.
What are the key properties of 2-[(1E,3E,5E,7E,9E)-4,6-dimethyl-9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]?
2-[(1E,3E,5E,7E,9E)-4,6-dimethyl-9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane] has a molecular weight of 643.94 g/mol, XLogP of 12.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5E,7E,9E)-4,6-dimethyl-9-(3-methylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]-3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane] is sourced from PubChem (CID 58434266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).