2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4-triphenylen-2-ylphenyl)carbazole

C60H36N2S — CID 88878120

About 2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4-triphenylen-2-ylphenyl)carbazole

2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4-triphenylen-2-ylphenyl)carbazole (PubChem CID 88878120) has the molecular formula C60H36N2S and a molecular weight of 817.03 g/mol. Its IUPAC name is 2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4-triphenylen-2-ylphenyl)carbazole.

Molecular Properties

• Compound Name: 2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4-triphenylen-2-ylphenyl)carbazole
• PubChem CID: 88878120
• Molecular Formula: C60H36N2S
• Molecular Weight: 817.03 g/mol
• Exact Mass: 816.26
• IUPAC Name: 2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4-triphenylen-2-ylphenyl)carbazole
• SMILES: c1ccc2c(c1)sc1c(-n3c4ccccc4c4cc(-c5ccc6c7ccccc7n(-c7ccc(-c8ccc9c%10ccccc%10c%10ccccc%10c9c8)cc7)c6c5)ccc43)cccc12
• InChI: InChI=1S/C60H36N2S/c1-2-14-44-42(12-1)43-13-3-4-15-45(43)52-34-38(26-31-46(44)52)37-24-29-41(30-25-37)61-54-20-8-5-16-47(54)49-32-27-40(36-58(49)61)39-28-33-56-53(35-39)48-17-6-9-21-55(48)62(56)57-22-11-19-51-50-18-7-10-23-59(50)63-60(51)57/h1-36H
• InChIKey: JRSMLXRPUYWCHT-UHFFFAOYSA-N
• XLogP: 17.04
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.03
LogP ≤ 5	17.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4-triphenylen-2-ylphenyl)carbazole?

The IUPAC name of 2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4-triphenylen-2-ylphenyl)carbazole (CID 88878120) is 2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4-triphenylen-2-ylphenyl)carbazole.

What is the SMILES notation for 2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4-triphenylen-2-ylphenyl)carbazole?

The canonical SMILES for 2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4-triphenylen-2-ylphenyl)carbazole is c1ccc2c(c1)sc1c(-n3c4ccccc4c4cc(-c5ccc6c7ccccc7n(-c7ccc(-c8ccc9c%10ccccc%10c%10ccccc%10c9c8)cc7)c6c5)ccc43)cccc12.

What is the InChIKey of 2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4-triphenylen-2-ylphenyl)carbazole?

The InChIKey is JRSMLXRPUYWCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N2S/c1-2-14-44-42(12-1)43-13-3-4-15-45(43)52-34-38(26-31-46(44)52)37-24-29-41(30-25-37)61-54-20-8-5-16-47(54)49-32-27-40(36-58(49)61)39-28-33-56-53(35-39)48-17-6-9-21-55(48)62(56)57-22-11-19-51-50-18-7-10-23-59(50)63-60(51)57/h1-36H.

What are the key properties of 2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4-triphenylen-2-ylphenyl)carbazole?

2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4-triphenylen-2-ylphenyl)carbazole has a molecular weight of 817.03 g/mol, XLogP of 17.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4-triphenylen-2-ylphenyl)carbazole is sourced from PubChem (CID 88878120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).