3,6-bis(3,6-ditert-butyl-9H-carbazol-1-yl)-9-(4-methylphenyl)sulfonylcarbazole

C59H61N3O2S — CID 118558103

IUPAC3,6-bis(3,6-ditert-butyl-9H-carbazol-1-yl)-9-(4-methylphenyl)sulfonylcarbazole
SMILESCc1ccc(S(=O)(=O)n2c3ccc(-c4cc(C(C)(C)C)cc5c4[nH]c4ccc(C(C)(C)C)cc45)cc3c3cc(-c4cc(C(C)(C)C)cc5c4[nH]c4ccc(C(C)(C)C)cc45)ccc32)cc1
InChIInChI=1S/C59H61N3O2S/c1-34-14-20-41(21-15-34)65(63,64)62-52-24-16-35(42-30-39(58(8,9)10)32-48-44-28-37(56(2,3)4)18-22-50(44)60-54(42)48)26-46(52)47-27-36(17-25-53(47)62)43-31-40(59(11,12)13)33-49-45-29-38(57(5,6)7)19-23-51(45)61-55(43)49/h14-33,60-61H,1-13H3
InChIKeyWSFPJLRBAIVNDY-UHFFFAOYSA-N
MW876.22 g/mol
LogP16.13
Rot. Bonds4

About 3,6-bis(3,6-ditert-butyl-9H-carbazol-1-yl)-9-(4-methylphenyl)sulfonylcarbazole

3,6-bis(3,6-ditert-butyl-9H-carbazol-1-yl)-9-(4-methylphenyl)sulfonylcarbazole (PubChem CID 118558103) has the molecular formula C59H61N3O2S and a molecular weight of 876.22 g/mol. Its IUPAC name is 3,6-bis(3,6-ditert-butyl-9H-carbazol-1-yl)-9-(4-methylphenyl)sulfonylcarbazole.

Molecular Properties

Compound Name3,6-bis(3,6-ditert-butyl-9H-carbazol-1-yl)-9-(4-methylphenyl)sulfonylcarbazole
PubChem CID118558103
Molecular FormulaC59H61N3O2S
Molecular Weight876.22 g/mol
Exact Mass875.45
IUPAC Name3,6-bis(3,6-ditert-butyl-9H-carbazol-1-yl)-9-(4-methylphenyl)sulfonylcarbazole
SMILESCc1ccc(S(=O)(=O)n2c3ccc(-c4cc(C(C)(C)C)cc5c4[nH]c4ccc(C(C)(C)C)cc45)cc3c3cc(-c4cc(C(C)(C)C)cc5c4[nH]c4ccc(C(C)(C)C)cc45)ccc32)cc1
InChIInChI=1S/C59H61N3O2S/c1-34-14-20-41(21-15-34)65(63,64)62-52-24-16-35(42-30-39(58(8,9)10)32-48-44-28-37(56(2,3)4)18-22-50(44)60-54(42)48)26-46(52)47-27-36(17-25-53(47)62)43-31-40(59(11,12)13)33-49-45-29-38(57(5,6)7)19-23-51(45)61-55(43)49/h14-33,60-61H,1-13H3
InChIKeyWSFPJLRBAIVNDY-UHFFFAOYSA-N
XLogP16.13
TPSA70.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.22
LogP ≤ 516.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(3,6-ditert-butyl-9H-carbazol-1-yl)-9-(4-methylphenyl)sulfonylcarbazole?
The IUPAC name of 3,6-bis(3,6-ditert-butyl-9H-carbazol-1-yl)-9-(4-methylphenyl)sulfonylcarbazole (CID 118558103) is 3,6-bis(3,6-ditert-butyl-9H-carbazol-1-yl)-9-(4-methylphenyl)sulfonylcarbazole.
What is the SMILES notation for 3,6-bis(3,6-ditert-butyl-9H-carbazol-1-yl)-9-(4-methylphenyl)sulfonylcarbazole?
The canonical SMILES for 3,6-bis(3,6-ditert-butyl-9H-carbazol-1-yl)-9-(4-methylphenyl)sulfonylcarbazole is Cc1ccc(S(=O)(=O)n2c3ccc(-c4cc(C(C)(C)C)cc5c4[nH]c4ccc(C(C)(C)C)cc45)cc3c3cc(-c4cc(C(C)(C)C)cc5c4[nH]c4ccc(C(C)(C)C)cc45)ccc32)cc1.
What is the InChIKey of 3,6-bis(3,6-ditert-butyl-9H-carbazol-1-yl)-9-(4-methylphenyl)sulfonylcarbazole?
The InChIKey is WSFPJLRBAIVNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H61N3O2S/c1-34-14-20-41(21-15-34)65(63,64)62-52-24-16-35(42-30-39(58(8,9)10)32-48-44-28-37(56(2,3)4)18-22-50(44)60-54(42)48)26-46(52)47-27-36(17-25-53(47)62)43-31-40(59(11,12)13)33-49-45-29-38(57(5,6)7)19-23-51(45)61-55(43)49/h14-33,60-61H,1-13H3.
What are the key properties of 3,6-bis(3,6-ditert-butyl-9H-carbazol-1-yl)-9-(4-methylphenyl)sulfonylcarbazole?
3,6-bis(3,6-ditert-butyl-9H-carbazol-1-yl)-9-(4-methylphenyl)sulfonylcarbazole has a molecular weight of 876.22 g/mol, XLogP of 16.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(3,6-ditert-butyl-9H-carbazol-1-yl)-9-(4-methylphenyl)sulfonylcarbazole is sourced from PubChem (CID 118558103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).