1-[6-(3,6-diphenyl-9H-carbazol-1-yl)-9H-carbazol-3-yl]-9-(4-methylphenyl)sulfonyl-3,6-diphenylcarbazole

C67H45N3O2S — CID 118535983

IUPAC1-[6-(3,6-diphenyl-9H-carbazol-1-yl)-9H-carbazol-3-yl]-9-(4-methylphenyl)sulfonyl-3,6-diphenylcarbazole
SMILESCc1ccc(S(=O)(=O)n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)cc(-c4ccc5[nH]c6ccc(-c7cc(-c8ccccc8)cc8c7[nH]c7ccc(-c9ccccc9)cc78)cc6c5c4)c32)cc1
InChIInChI=1S/C67H45N3O2S/c1-42-22-28-53(29-23-42)73(71,72)70-65-33-27-48(44-16-8-3-9-17-44)35-59(65)61-41-52(46-20-12-5-13-21-46)39-55(67(61)70)50-26-32-63-57(37-50)56-36-49(25-31-62(56)68-63)54-38-51(45-18-10-4-11-19-45)40-60-58-34-47(43-14-6-2-7-15-43)24-30-64(58)69-66(54)60/h2-41,68-69H,1H3
InChIKeyGCEITGADCPDTHP-UHFFFAOYSA-N
MW956.18 g/mol
LogP17.61
Rot. Bonds8

About 1-[6-(3,6-diphenyl-9H-carbazol-1-yl)-9H-carbazol-3-yl]-9-(4-methylphenyl)sulfonyl-3,6-diphenylcarbazole

1-[6-(3,6-diphenyl-9H-carbazol-1-yl)-9H-carbazol-3-yl]-9-(4-methylphenyl)sulfonyl-3,6-diphenylcarbazole (PubChem CID 118535983) has the molecular formula C67H45N3O2S and a molecular weight of 956.18 g/mol. Its IUPAC name is 1-[6-(3,6-diphenyl-9H-carbazol-1-yl)-9H-carbazol-3-yl]-9-(4-methylphenyl)sulfonyl-3,6-diphenylcarbazole.

Molecular Properties

Compound Name1-[6-(3,6-diphenyl-9H-carbazol-1-yl)-9H-carbazol-3-yl]-9-(4-methylphenyl)sulfonyl-3,6-diphenylcarbazole
PubChem CID118535983
Molecular FormulaC67H45N3O2S
Molecular Weight956.18 g/mol
Exact Mass955.32
IUPAC Name1-[6-(3,6-diphenyl-9H-carbazol-1-yl)-9H-carbazol-3-yl]-9-(4-methylphenyl)sulfonyl-3,6-diphenylcarbazole
SMILESCc1ccc(S(=O)(=O)n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)cc(-c4ccc5[nH]c6ccc(-c7cc(-c8ccccc8)cc8c7[nH]c7ccc(-c9ccccc9)cc78)cc6c5c4)c32)cc1
InChIInChI=1S/C67H45N3O2S/c1-42-22-28-53(29-23-42)73(71,72)70-65-33-27-48(44-16-8-3-9-17-44)35-59(65)61-41-52(46-20-12-5-13-21-46)39-55(67(61)70)50-26-32-63-57(37-50)56-36-49(25-31-62(56)68-63)54-38-51(45-18-10-4-11-19-45)40-60-58-34-47(43-14-6-2-7-15-43)24-30-64(58)69-66(54)60/h2-41,68-69H,1H3
InChIKeyGCEITGADCPDTHP-UHFFFAOYSA-N
XLogP17.61
TPSA70.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.18
LogP ≤ 517.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,6-diphenyl-9H-carbazol-1-yl)-9H-carbazol-3-yl]-9-(4-methylphenyl)sulfonyl-3,6-diphenylcarbazole?
The IUPAC name of 1-[6-(3,6-diphenyl-9H-carbazol-1-yl)-9H-carbazol-3-yl]-9-(4-methylphenyl)sulfonyl-3,6-diphenylcarbazole (CID 118535983) is 1-[6-(3,6-diphenyl-9H-carbazol-1-yl)-9H-carbazol-3-yl]-9-(4-methylphenyl)sulfonyl-3,6-diphenylcarbazole.
What is the SMILES notation for 1-[6-(3,6-diphenyl-9H-carbazol-1-yl)-9H-carbazol-3-yl]-9-(4-methylphenyl)sulfonyl-3,6-diphenylcarbazole?
The canonical SMILES for 1-[6-(3,6-diphenyl-9H-carbazol-1-yl)-9H-carbazol-3-yl]-9-(4-methylphenyl)sulfonyl-3,6-diphenylcarbazole is Cc1ccc(S(=O)(=O)n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)cc(-c4ccc5[nH]c6ccc(-c7cc(-c8ccccc8)cc8c7[nH]c7ccc(-c9ccccc9)cc78)cc6c5c4)c32)cc1.
What is the InChIKey of 1-[6-(3,6-diphenyl-9H-carbazol-1-yl)-9H-carbazol-3-yl]-9-(4-methylphenyl)sulfonyl-3,6-diphenylcarbazole?
The InChIKey is GCEITGADCPDTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H45N3O2S/c1-42-22-28-53(29-23-42)73(71,72)70-65-33-27-48(44-16-8-3-9-17-44)35-59(65)61-41-52(46-20-12-5-13-21-46)39-55(67(61)70)50-26-32-63-57(37-50)56-36-49(25-31-62(56)68-63)54-38-51(45-18-10-4-11-19-45)40-60-58-34-47(43-14-6-2-7-15-43)24-30-64(58)69-66(54)60/h2-41,68-69H,1H3.
What are the key properties of 1-[6-(3,6-diphenyl-9H-carbazol-1-yl)-9H-carbazol-3-yl]-9-(4-methylphenyl)sulfonyl-3,6-diphenylcarbazole?
1-[6-(3,6-diphenyl-9H-carbazol-1-yl)-9H-carbazol-3-yl]-9-(4-methylphenyl)sulfonyl-3,6-diphenylcarbazole has a molecular weight of 956.18 g/mol, XLogP of 17.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,6-diphenyl-9H-carbazol-1-yl)-9H-carbazol-3-yl]-9-(4-methylphenyl)sulfonyl-3,6-diphenylcarbazole is sourced from PubChem (CID 118535983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).