2-[2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzothiazole

C85H63N7S — CID 139533364

About 2-[2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzothiazole

2-[2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzothiazole (PubChem CID 139533364) has the molecular formula C85H63N7S and a molecular weight of 1214.55 g/mol. Its IUPAC name is 2-[2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzothiazole
• PubChem CID: 139533364
• Molecular Formula: C85H63N7S
• Molecular Weight: 1214.55 g/mol
• Exact Mass: 1213.49
• IUPAC Name: 2-[2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzothiazole
• SMILES: Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2nc3ccccc3s2)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-n1c2ccc(C)cc2c2cc(C)ccc21
• InChI: InChI=1S/C85H63N7S/c1-48-23-31-69-58(39-48)59-40-49(2)24-32-70(59)89(69)80-78(68-47-67(56-17-11-9-12-18-56)86-84(87-68)57-19-13-10-14-20-57)79(85-88-66-21-15-16-22-77(66)93-85)81(90-71-33-25-50(3)41-60(71)61-42-51(4)26-34-72(61)90)83(92-75-37-29-54(7)45-64(75)65-46-55(8)30-38-76(65)92)82(80)91-73-35-27-52(5)43-62(73)63-44-53(6)28-36-74(63)91/h9-47H,1-8H3
• InChIKey: FGMVLACWNXNUGB-UHFFFAOYSA-N
• XLogP: 22.61
• TPSA: 58.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1214.55
LogP ≤ 5	22.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzothiazole?

The IUPAC name of 2-[2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzothiazole (CID 139533364) is 2-[2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzothiazole?

The canonical SMILES for 2-[2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzothiazole is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2nc3ccccc3s2)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-n1c2ccc(C)cc2c2cc(C)ccc21.

What is the InChIKey of 2-[2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzothiazole?

The InChIKey is FGMVLACWNXNUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H63N7S/c1-48-23-31-69-58(39-48)59-40-49(2)24-32-70(59)89(69)80-78(68-47-67(56-17-11-9-12-18-56)86-84(87-68)57-19-13-10-14-20-57)79(85-88-66-21-15-16-22-77(66)93-85)81(90-71-33-25-50(3)41-60(71)61-42-51(4)26-34-72(61)90)83(92-75-37-29-54(7)45-64(75)65-46-55(8)30-38-76(65)92)82(80)91-73-35-27-52(5)43-62(73)63-44-53(6)28-36-74(63)91/h9-47H,1-8H3.

What are the key properties of 2-[2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzothiazole?

2-[2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzothiazole has a molecular weight of 1214.55 g/mol, XLogP of 22.61, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 139533364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).