9-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]sulfonylphenyl]-3,6-dimethoxycarbazole

C40H32N2O6S — CID 102232347

IUPAC9-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]sulfonylphenyl]-3,6-dimethoxycarbazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(S(=O)(=O)c2ccc(-n3c4ccc(OC)cc4c4cc(OC)ccc43)cc2)cc1
InChIInChI=1S/C40H32N2O6S/c1-45-27-9-17-37-33(21-27)34-22-28(46-2)10-18-38(34)41(37)25-5-13-31(14-6-25)49(43,44)32-15-7-26(8-16-32)42-39-19-11-29(47-3)23-35(39)36-24-30(48-4)12-20-40(36)42/h5-24H,1-4H3
InChIKeyXHCBFPGLHLGABY-UHFFFAOYSA-N
MW668.77 g/mol
LogP8.75
Rot. Bonds8

About 9-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]sulfonylphenyl]-3,6-dimethoxycarbazole

9-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]sulfonylphenyl]-3,6-dimethoxycarbazole (PubChem CID 102232347) has the molecular formula C40H32N2O6S and a molecular weight of 668.77 g/mol. Its IUPAC name is 9-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]sulfonylphenyl]-3,6-dimethoxycarbazole.

Molecular Properties

Compound Name9-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]sulfonylphenyl]-3,6-dimethoxycarbazole
PubChem CID102232347
Molecular FormulaC40H32N2O6S
Molecular Weight668.77 g/mol
Exact Mass668.20
IUPAC Name9-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]sulfonylphenyl]-3,6-dimethoxycarbazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(S(=O)(=O)c2ccc(-n3c4ccc(OC)cc4c4cc(OC)ccc43)cc2)cc1
InChIInChI=1S/C40H32N2O6S/c1-45-27-9-17-37-33(21-27)34-22-28(46-2)10-18-38(34)41(37)25-5-13-31(14-6-25)49(43,44)32-15-7-26(8-16-32)42-39-19-11-29(47-3)23-35(39)36-24-30(48-4)12-20-40(36)42/h5-24H,1-4H3
InChIKeyXHCBFPGLHLGABY-UHFFFAOYSA-N
XLogP8.75
TPSA80.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.77
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]sulfonylphenyl]-3,6-dimethoxycarbazole?
The IUPAC name of 9-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]sulfonylphenyl]-3,6-dimethoxycarbazole (CID 102232347) is 9-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]sulfonylphenyl]-3,6-dimethoxycarbazole.
What is the SMILES notation for 9-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]sulfonylphenyl]-3,6-dimethoxycarbazole?
The canonical SMILES for 9-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]sulfonylphenyl]-3,6-dimethoxycarbazole is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(S(=O)(=O)c2ccc(-n3c4ccc(OC)cc4c4cc(OC)ccc43)cc2)cc1.
What is the InChIKey of 9-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]sulfonylphenyl]-3,6-dimethoxycarbazole?
The InChIKey is XHCBFPGLHLGABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N2O6S/c1-45-27-9-17-37-33(21-27)34-22-28(46-2)10-18-38(34)41(37)25-5-13-31(14-6-25)49(43,44)32-15-7-26(8-16-32)42-39-19-11-29(47-3)23-35(39)36-24-30(48-4)12-20-40(36)42/h5-24H,1-4H3.
What are the key properties of 9-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]sulfonylphenyl]-3,6-dimethoxycarbazole?
9-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]sulfonylphenyl]-3,6-dimethoxycarbazole has a molecular weight of 668.77 g/mol, XLogP of 8.75, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]sulfonylphenyl]-3,6-dimethoxycarbazole is sourced from PubChem (CID 102232347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).