5-[2-(4-dibenzothiophen-2-ylphenyl)-4-(9-phenylcarbazol-3-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole

C63H42N2S — CID 126592258

About 5-[2-(4-dibenzothiophen-2-ylphenyl)-4-(9-phenylcarbazol-3-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole

5-[2-(4-dibenzothiophen-2-ylphenyl)-4-(9-phenylcarbazol-3-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole (PubChem CID 126592258) has the molecular formula C63H42N2S and a molecular weight of 859.11 g/mol. Its IUPAC name is 5-[2-(4-dibenzothiophen-2-ylphenyl)-4-(9-phenylcarbazol-3-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole.

Molecular Properties

• Compound Name: 5-[2-(4-dibenzothiophen-2-ylphenyl)-4-(9-phenylcarbazol-3-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
• PubChem CID: 126592258
• Molecular Formula: C63H42N2S
• Molecular Weight: 859.11 g/mol
• Exact Mass: 858.31
• IUPAC Name: 5-[2-(4-dibenzothiophen-2-ylphenyl)-4-(9-phenylcarbazol-3-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
• SMILES: CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c3cc21
• InChI: InChI=1S/C63H42N2S/c1-63(2)54-20-10-6-16-45(54)50-37-52-47-18-8-12-22-57(47)65(60(52)38-55(50)63)58-31-28-42(43-29-32-59-51(35-43)46-17-7-11-21-56(46)64(59)44-14-4-3-5-15-44)34-49(58)40-26-24-39(25-27-40)41-30-33-62-53(36-41)48-19-9-13-23-61(48)66-62/h3-38H,1-2H3
• InChIKey: NLANYKWNOAGVEO-UHFFFAOYSA-N
• XLogP: 17.56
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.11
LogP ≤ 5	17.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-dibenzothiophen-2-ylphenyl)-4-(9-phenylcarbazol-3-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole?

The IUPAC name of 5-[2-(4-dibenzothiophen-2-ylphenyl)-4-(9-phenylcarbazol-3-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole (CID 126592258) is 5-[2-(4-dibenzothiophen-2-ylphenyl)-4-(9-phenylcarbazol-3-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole.

What is the SMILES notation for 5-[2-(4-dibenzothiophen-2-ylphenyl)-4-(9-phenylcarbazol-3-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole?

The canonical SMILES for 5-[2-(4-dibenzothiophen-2-ylphenyl)-4-(9-phenylcarbazol-3-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c3cc21.

What is the InChIKey of 5-[2-(4-dibenzothiophen-2-ylphenyl)-4-(9-phenylcarbazol-3-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole?

The InChIKey is NLANYKWNOAGVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42N2S/c1-63(2)54-20-10-6-16-45(54)50-37-52-47-18-8-12-22-57(47)65(60(52)38-55(50)63)58-31-28-42(43-29-32-59-51(35-43)46-17-7-11-21-56(46)64(59)44-14-4-3-5-15-44)34-49(58)40-26-24-39(25-27-40)41-30-33-62-53(36-41)48-19-9-13-23-61(48)66-62/h3-38H,1-2H3.

What are the key properties of 5-[2-(4-dibenzothiophen-2-ylphenyl)-4-(9-phenylcarbazol-3-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole?

5-[2-(4-dibenzothiophen-2-ylphenyl)-4-(9-phenylcarbazol-3-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole has a molecular weight of 859.11 g/mol, XLogP of 17.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-dibenzothiophen-2-ylphenyl)-4-(9-phenylcarbazol-3-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole is sourced from PubChem (CID 126592258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).