3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-phenylcarbazole

C90H56N4OS — CID 159781262

About 3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-phenylcarbazole

3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-phenylcarbazole (PubChem CID 159781262) has the molecular formula C90H56N4OS and a molecular weight of 1241.53 g/mol. Its IUPAC name is 3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-phenylcarbazole
• PubChem CID: 159781262
• Molecular Formula: C90H56N4OS
• Molecular Weight: 1241.53 g/mol
• Exact Mass: 1240.42
• IUPAC Name: 3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-phenylcarbazole
• SMILES: c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6c5oc5ccccc56)ccc43)cc2)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc5c4sc4ccccc45)ccc32)cc1
• InChI: InChI=1S/C48H30N2O.C42H26N2S/c1-2-11-31(12-3-1)32-21-25-35(26-22-32)49-42-17-7-4-13-36(42)40-29-33(23-27-44(40)49)34-24-28-45-41(30-34)37-14-5-8-18-43(37)50(45)46-19-10-16-39-38-15-6-9-20-47(38)51-48(39)46;1-2-11-29(12-3-1)43-36-17-7-4-13-30(36)34-25-27(21-23-38(34)43)28-22-24-39-35(26-28)31-14-5-8-18-37(31)44(39)40-19-10-16-33-32-15-6-9-20-41(32)45-42(33)40/h1-30H;1-26H
• InChIKey: NHJSKRLTTUVAGG-UHFFFAOYSA-N
• XLogP: 25.03
• TPSA: 32.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1241.53
LogP ≤ 5	25.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-phenylcarbazole?

The IUPAC name of 3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-phenylcarbazole (CID 159781262) is 3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-phenylcarbazole.

What is the SMILES notation for 3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-phenylcarbazole?

The canonical SMILES for 3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-phenylcarbazole is c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6c5oc5ccccc56)ccc43)cc2)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc5c4sc4ccccc45)ccc32)cc1.

What is the InChIKey of 3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-phenylcarbazole?

The InChIKey is NHJSKRLTTUVAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2O.C42H26N2S/c1-2-11-31(12-3-1)32-21-25-35(26-22-32)49-42-17-7-4-13-36(42)40-29-33(23-27-44(40)49)34-24-28-45-41(30-34)37-14-5-8-18-43(37)50(45)46-19-10-16-39-38-15-6-9-20-47(38)51-48(39)46;1-2-11-29(12-3-1)43-36-17-7-4-13-30(36)34-25-27(21-23-38(34)43)28-22-24-39-35(26-28)31-14-5-8-18-37(31)44(39)40-19-10-16-33-32-15-6-9-20-41(32)45-42(33)40/h1-30H;1-26H.

What are the key properties of 3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-phenylcarbazole?

3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-phenylcarbazole has a molecular weight of 1241.53 g/mol, XLogP of 25.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-phenylcarbazole is sourced from PubChem (CID 159781262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).