3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfino-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfinic acid;sulfur trioxide

C39H43NO7S3 — CID 161302489

IUPAC3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfino-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfinic acid;sulfur trioxide
SMILESCCc1cc2c(C)cc(S(=O)O)cc2c2c1C/C(=C/C=C/C=C/C1N(CC)c3ccc4ccc(S(=O)O)cc4c3C1(C)C)C2(C)C.O=S(=O)=O
InChIInChI=1S/C39H43NO4S2.O3S/c1-8-25-20-30-24(3)19-29(46(43)44)23-33(30)36-31(25)21-27(38(36,4)5)13-11-10-12-14-35-39(6,7)37-32-22-28(45(41)42)17-15-26(32)16-18-34(37)40(35)9-2;1-4(2)3/h10-20,22-23,35H,8-9,21H2,1-7H3,(H,41,42)(H,43,44);/b11-10+,14-12+,27-13-;
InChIKeyVHUOTLOZCQPJCN-DXLJHQAOSA-N
MW733.97 g/mol
LogP8.08
Rot. Bonds7

About 3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfino-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfinic acid;sulfur trioxide

3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfino-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfinic acid;sulfur trioxide (PubChem CID 161302489) has the molecular formula C39H43NO7S3 and a molecular weight of 733.97 g/mol. Its IUPAC name is 3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfino-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfinic acid;sulfur trioxide.

Molecular Properties

Compound Name3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfino-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfinic acid;sulfur trioxide
PubChem CID161302489
Molecular FormulaC39H43NO7S3
Molecular Weight733.97 g/mol
Exact Mass733.22
IUPAC Name3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfino-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfinic acid;sulfur trioxide
SMILESCCc1cc2c(C)cc(S(=O)O)cc2c2c1C/C(=C/C=C/C=C/C1N(CC)c3ccc4ccc(S(=O)O)cc4c3C1(C)C)C2(C)C.O=S(=O)=O
InChIInChI=1S/C39H43NO4S2.O3S/c1-8-25-20-30-24(3)19-29(46(43)44)23-33(30)36-31(25)21-27(38(36,4)5)13-11-10-12-14-35-39(6,7)37-32-22-28(45(41)42)17-15-26(32)16-18-34(37)40(35)9-2;1-4(2)3/h10-20,22-23,35H,8-9,21H2,1-7H3,(H,41,42)(H,43,44);/b11-10+,14-12+,27-13-;
InChIKeyVHUOTLOZCQPJCN-DXLJHQAOSA-N
XLogP8.08
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.97
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfino-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfinic acid;sulfur trioxide 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

1-(4-Methylphenyl)sulfonyl-2,3-dihydrobenzo[f]indole
CID 101805758
6,8-Dimethyl-1-(4-methylphenyl)sulfonyl-4,5-diphenyl-2,3-dihydrobenzo[g]indole
CID 122201832
1-(4-Methylphenyl)sulfonyl-2,4,5-triphenyl-2,3-dihydrobenzo[g]indole
CID 122201833
4-Methyl-1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole
CID 135067362
1-(4-Methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole
CID 135069994
5-Methyl-1-(4-methylphenyl)sulfonyl-4-phenyl-2,3-dihydrobenzo[g]indole
CID 139186478
4-(4-Methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-diphenyl-2,3-dihydrobenzo[g]indole
CID 155936254
5-Methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propyl-2,3-dihydrobenzo[g]indole
CID 155936256
5-Ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propyl-2,3-dihydrobenzo[g]indole
CID 155936257
1-(4-Methylphenyl)sulfonyl-4-phenyl-2,3-dihydrobenzo[f]indole
CID 164667762
4-Methylbenzenesulfonate;2,3,3-trimethyl-1-(3-methylbutyl)-1,2-dihydrobenzo[e]indol-3-ium
CID 170842015
2-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]ethanesulfonic acid
CID 18731135

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfino-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfinic acid;sulfur trioxide?
The IUPAC name of 3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfino-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfinic acid;sulfur trioxide (CID 161302489) is 3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfino-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfinic acid;sulfur trioxide.
What is the SMILES notation for 3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfino-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfinic acid;sulfur trioxide?
The canonical SMILES for 3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfino-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfinic acid;sulfur trioxide is CCc1cc2c(C)cc(S(=O)O)cc2c2c1C/C(=C/C=C/C=C/C1N(CC)c3ccc4ccc(S(=O)O)cc4c3C1(C)C)C2(C)C.O=S(=O)=O.
What is the InChIKey of 3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfino-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfinic acid;sulfur trioxide?
The InChIKey is VHUOTLOZCQPJCN-DXLJHQAOSA-N. The full InChI is InChI=1S/C39H43NO4S2.O3S/c1-8-25-20-30-24(3)19-29(46(43)44)23-33(30)36-31(25)21-27(38(36,4)5)13-11-10-12-14-35-39(6,7)37-32-22-28(45(41)42)17-15-26(32)16-18-34(37)40(35)9-2;1-4(2)3/h10-20,22-23,35H,8-9,21H2,1-7H3,(H,41,42)(H,43,44);/b11-10+,14-12+,27-13-;.
What are the key properties of 3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfino-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfinic acid;sulfur trioxide?
3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfino-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfinic acid;sulfur trioxide has a molecular weight of 733.97 g/mol, XLogP of 8.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(1E,3E,5Z)-5-(4-ethyl-1,1,6-trimethyl-8-sulfino-3H-cyclopenta[a]naphthalen-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-2H-benzo[e]indole-8-sulfinic acid;sulfur trioxide is sourced from PubChem (CID 161302489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).