9-(benzenesulfonyl)-3,6-bis(2-phenylcarbazol-9-yl)carbazole

C54H35N3O2S — CID 70661051

IUPAC9-(benzenesulfonyl)-3,6-bis(2-phenylcarbazol-9-yl)carbazole
SMILESO=S(=O)(c1ccccc1)n1c2ccc(-n3c4ccccc4c4ccc(-c5ccccc5)cc43)cc2c2cc(-n3c4ccccc4c4ccc(-c5ccccc5)cc43)ccc21
InChIInChI=1S/C54H35N3O2S/c58-60(59,42-18-8-3-9-19-42)57-51-30-26-40(55-49-22-12-10-20-43(49)45-28-24-38(32-53(45)55)36-14-4-1-5-15-36)34-47(51)48-35-41(27-31-52(48)57)56-50-23-13-11-21-44(50)46-29-25-39(33-54(46)56)37-16-6-2-7-17-37/h1-35H
InChIKeyZDNHNUIDORQTHY-UHFFFAOYSA-N
MW789.96 g/mol
LogP13.56
Rot. Bonds6

About 9-(benzenesulfonyl)-3,6-bis(2-phenylcarbazol-9-yl)carbazole

9-(benzenesulfonyl)-3,6-bis(2-phenylcarbazol-9-yl)carbazole (PubChem CID 70661051) has the molecular formula C54H35N3O2S and a molecular weight of 789.96 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-3,6-bis(2-phenylcarbazol-9-yl)carbazole.

Molecular Properties

Compound Name9-(benzenesulfonyl)-3,6-bis(2-phenylcarbazol-9-yl)carbazole
PubChem CID70661051
Molecular FormulaC54H35N3O2S
Molecular Weight789.96 g/mol
Exact Mass789.24
IUPAC Name9-(benzenesulfonyl)-3,6-bis(2-phenylcarbazol-9-yl)carbazole
SMILESO=S(=O)(c1ccccc1)n1c2ccc(-n3c4ccccc4c4ccc(-c5ccccc5)cc43)cc2c2cc(-n3c4ccccc4c4ccc(-c5ccccc5)cc43)ccc21
InChIInChI=1S/C54H35N3O2S/c58-60(59,42-18-8-3-9-19-42)57-51-30-26-40(55-49-22-12-10-20-43(49)45-28-24-38(32-53(45)55)36-14-4-1-5-15-36)34-47(51)48-35-41(27-31-52(48)57)56-50-23-13-11-21-44(50)46-29-25-39(33-54(46)56)37-16-6-2-7-17-37/h1-35H
InChIKeyZDNHNUIDORQTHY-UHFFFAOYSA-N
XLogP13.56
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.96
LogP ≤ 513.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-3,6-bis(2-phenylcarbazol-9-yl)carbazole?
The IUPAC name of 9-(benzenesulfonyl)-3,6-bis(2-phenylcarbazol-9-yl)carbazole (CID 70661051) is 9-(benzenesulfonyl)-3,6-bis(2-phenylcarbazol-9-yl)carbazole.
What is the SMILES notation for 9-(benzenesulfonyl)-3,6-bis(2-phenylcarbazol-9-yl)carbazole?
The canonical SMILES for 9-(benzenesulfonyl)-3,6-bis(2-phenylcarbazol-9-yl)carbazole is O=S(=O)(c1ccccc1)n1c2ccc(-n3c4ccccc4c4ccc(-c5ccccc5)cc43)cc2c2cc(-n3c4ccccc4c4ccc(-c5ccccc5)cc43)ccc21.
What is the InChIKey of 9-(benzenesulfonyl)-3,6-bis(2-phenylcarbazol-9-yl)carbazole?
The InChIKey is ZDNHNUIDORQTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3O2S/c58-60(59,42-18-8-3-9-19-42)57-51-30-26-40(55-49-22-12-10-20-43(49)45-28-24-38(32-53(45)55)36-14-4-1-5-15-36)34-47(51)48-35-41(27-31-52(48)57)56-50-23-13-11-21-44(50)46-29-25-39(33-54(46)56)37-16-6-2-7-17-37/h1-35H.
What are the key properties of 9-(benzenesulfonyl)-3,6-bis(2-phenylcarbazol-9-yl)carbazole?
9-(benzenesulfonyl)-3,6-bis(2-phenylcarbazol-9-yl)carbazole has a molecular weight of 789.96 g/mol, XLogP of 13.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-3,6-bis(2-phenylcarbazol-9-yl)carbazole is sourced from PubChem (CID 70661051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).