9-[4-[(E)-2-[4-[4-(benzenesulfonyl)phenyl]phenyl]ethenyl]phenyl]-3,6-dimethoxycarbazole

C40H31NO4S — CID 130339144

IUPAC9-[4-[(E)-2-[4-[4-(benzenesulfonyl)phenyl]phenyl]ethenyl]phenyl]-3,6-dimethoxycarbazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(/C=C/c2ccc(-c3ccc(S(=O)(=O)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C40H31NO4S/c1-44-33-20-24-39-37(26-33)38-27-34(45-2)21-25-40(38)41(39)32-18-12-29(13-19-32)9-8-28-10-14-30(15-11-28)31-16-22-36(23-17-31)46(42,43)35-6-4-3-5-7-35/h3-27H,1-2H3/b9-8+
InChIKeyWMLDOKRAKAHDKQ-CMDGGOBGSA-N
MW621.76 g/mol
LogP9.47
Rot. Bonds8

About 9-[4-[(E)-2-[4-[4-(benzenesulfonyl)phenyl]phenyl]ethenyl]phenyl]-3,6-dimethoxycarbazole

9-[4-[(E)-2-[4-[4-(benzenesulfonyl)phenyl]phenyl]ethenyl]phenyl]-3,6-dimethoxycarbazole (PubChem CID 130339144) has the molecular formula C40H31NO4S and a molecular weight of 621.76 g/mol. Its IUPAC name is 9-[4-[(E)-2-[4-[4-(benzenesulfonyl)phenyl]phenyl]ethenyl]phenyl]-3,6-dimethoxycarbazole.

Molecular Properties

Compound Name9-[4-[(E)-2-[4-[4-(benzenesulfonyl)phenyl]phenyl]ethenyl]phenyl]-3,6-dimethoxycarbazole
PubChem CID130339144
Molecular FormulaC40H31NO4S
Molecular Weight621.76 g/mol
Exact Mass621.20
IUPAC Name9-[4-[(E)-2-[4-[4-(benzenesulfonyl)phenyl]phenyl]ethenyl]phenyl]-3,6-dimethoxycarbazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(/C=C/c2ccc(-c3ccc(S(=O)(=O)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C40H31NO4S/c1-44-33-20-24-39-37(26-33)38-27-34(45-2)21-25-40(38)41(39)32-18-12-29(13-19-32)9-8-28-10-14-30(15-11-28)31-16-22-36(23-17-31)46(42,43)35-6-4-3-5-7-35/h3-27H,1-2H3/b9-8+
InChIKeyWMLDOKRAKAHDKQ-CMDGGOBGSA-N
XLogP9.47
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.76
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-[4-[2-[4-(benzenesulfonyl)phenyl]phenyl]phenyl]-3,6-dimethoxycarbazole
CID 122683133
3-[4-(benzenesulfonyl)phenyl]-9-phenylcarbazole
CID 165401549
9-[4-[4-(benzenesulfonyl)phenyl]phenyl]carbazole
CID 122679743
9-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethenyl]carbazole
CID 54402774
4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfonylphenyl]-N-(4-tert-butylphenyl)aniline;3-carbazol-9-yl-9-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]sulfonylphenyl]carbazole;3,6-ditert-butyl-9-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]sulfonylphenyl]carbazole;9-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]sulfonylphenyl]-3,6-dimethoxycarbazole;3-phenyl-9-[4-[4-(3-phenylcarbazol-9-yl)phenyl]sulfonylphenyl]carbazole
CID 158938394
9-[4-(3,6-dimethoxycarbazol-9-yl)sulfonylphenyl]-3,6-dimethoxycarbazole
CID 146530442
9-[9-[4-[4-[3-(3,6-diphenylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]-3,6-diphenylcarbazole
CID 118033411
5-methoxy-1-(4-methoxyphenyl)-3-(4-nitrophenyl)-2-[(E)-2-phenylethenyl]indole
CID 176905162
9-(4-formylphenyl)-6-[6-[6-methoxy-9-(4-methoxyphenyl)carbazol-3-yl]-9-(4-methoxyphenyl)carbazol-3-yl]carbazole-3-carbaldehyde
CID 148796534
9-[4-(benzenesulfonyl)phenyl]carbazole
CID 132916142
9-[4-(4-methoxyphenyl)phenyl]carbazole
CID 58905910
9-(3-carbazol-9-ylphenyl)carbazole;9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;9-[4-(4-carbazol-9-ylphenyl)sulfonylphenyl]carbazole
CID 161262026

Frequently Asked Questions

What is the IUPAC name of 9-[4-[(E)-2-[4-[4-(benzenesulfonyl)phenyl]phenyl]ethenyl]phenyl]-3,6-dimethoxycarbazole?
The IUPAC name of 9-[4-[(E)-2-[4-[4-(benzenesulfonyl)phenyl]phenyl]ethenyl]phenyl]-3,6-dimethoxycarbazole (CID 130339144) is 9-[4-[(E)-2-[4-[4-(benzenesulfonyl)phenyl]phenyl]ethenyl]phenyl]-3,6-dimethoxycarbazole.
What is the SMILES notation for 9-[4-[(E)-2-[4-[4-(benzenesulfonyl)phenyl]phenyl]ethenyl]phenyl]-3,6-dimethoxycarbazole?
The canonical SMILES for 9-[4-[(E)-2-[4-[4-(benzenesulfonyl)phenyl]phenyl]ethenyl]phenyl]-3,6-dimethoxycarbazole is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(/C=C/c2ccc(-c3ccc(S(=O)(=O)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 9-[4-[(E)-2-[4-[4-(benzenesulfonyl)phenyl]phenyl]ethenyl]phenyl]-3,6-dimethoxycarbazole?
The InChIKey is WMLDOKRAKAHDKQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C40H31NO4S/c1-44-33-20-24-39-37(26-33)38-27-34(45-2)21-25-40(38)41(39)32-18-12-29(13-19-32)9-8-28-10-14-30(15-11-28)31-16-22-36(23-17-31)46(42,43)35-6-4-3-5-7-35/h3-27H,1-2H3/b9-8+.
What are the key properties of 9-[4-[(E)-2-[4-[4-(benzenesulfonyl)phenyl]phenyl]ethenyl]phenyl]-3,6-dimethoxycarbazole?
9-[4-[(E)-2-[4-[4-(benzenesulfonyl)phenyl]phenyl]ethenyl]phenyl]-3,6-dimethoxycarbazole has a molecular weight of 621.76 g/mol, XLogP of 9.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[(E)-2-[4-[4-(benzenesulfonyl)phenyl]phenyl]ethenyl]phenyl]-3,6-dimethoxycarbazole is sourced from PubChem (CID 130339144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).