2-dibenzothiophen-4-yl-6-(9-phenylcarbazol-2-yl)-9-[(3E,5E)-6-(6-phenyl-2-pyridinyl)hepta-1,3,5-trien-4-yl]carbazole

C60H41N3S — CID 126637260

About 2-dibenzothiophen-4-yl-6-(9-phenylcarbazol-2-yl)-9-[(3E,5E)-6-(6-phenyl-2-pyridinyl)hepta-1,3,5-trien-4-yl]carbazole

2-dibenzothiophen-4-yl-6-(9-phenylcarbazol-2-yl)-9-[(3E,5E)-6-(6-phenyl-2-pyridinyl)hepta-1,3,5-trien-4-yl]carbazole (PubChem CID 126637260) has the molecular formula C60H41N3S and a molecular weight of 836.08 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-6-(9-phenylcarbazol-2-yl)-9-[(3E,5E)-6-(6-phenyl-2-pyridinyl)hepta-1,3,5-trien-4-yl]carbazole.

Molecular Properties

• Compound Name: 2-dibenzothiophen-4-yl-6-(9-phenylcarbazol-2-yl)-9-[(3E,5E)-6-(6-phenyl-2-pyridinyl)hepta-1,3,5-trien-4-yl]carbazole
• PubChem CID: 126637260
• Molecular Formula: C60H41N3S
• Molecular Weight: 836.08 g/mol
• Exact Mass: 835.30
• IUPAC Name: 2-dibenzothiophen-4-yl-6-(9-phenylcarbazol-2-yl)-9-[(3E,5E)-6-(6-phenyl-2-pyridinyl)hepta-1,3,5-trien-4-yl]carbazole
• SMILES: C=C/C=C(\C=C(/C)c1cccc(-c2ccccc2)n1)n1c2ccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc2c2ccc(-c3cccc4c3sc3ccccc34)cc21
• InChI: InChI=1S/C60H41N3S/c1-3-16-45(35-39(2)53-25-15-26-54(61-53)40-17-6-4-7-18-40)63-56-34-31-41(42-29-32-48-47-21-10-12-27-55(47)62(57(48)37-42)44-19-8-5-9-20-44)36-52(56)49-33-30-43(38-58(49)63)46-23-14-24-51-50-22-11-13-28-59(50)64-60(46)51/h3-38H,1H2,2H3/b39-35+,45-16+
• InChIKey: VBHWRYBNOYTMED-HRGNQBIGSA-N
• XLogP: 16.79
• TPSA: 22.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.08
LogP ≤ 5	16.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-6-(9-phenylcarbazol-2-yl)-9-[(3E,5E)-6-(6-phenyl-2-pyridinyl)hepta-1,3,5-trien-4-yl]carbazole?

The IUPAC name of 2-dibenzothiophen-4-yl-6-(9-phenylcarbazol-2-yl)-9-[(3E,5E)-6-(6-phenyl-2-pyridinyl)hepta-1,3,5-trien-4-yl]carbazole (CID 126637260) is 2-dibenzothiophen-4-yl-6-(9-phenylcarbazol-2-yl)-9-[(3E,5E)-6-(6-phenyl-2-pyridinyl)hepta-1,3,5-trien-4-yl]carbazole.

What is the SMILES notation for 2-dibenzothiophen-4-yl-6-(9-phenylcarbazol-2-yl)-9-[(3E,5E)-6-(6-phenyl-2-pyridinyl)hepta-1,3,5-trien-4-yl]carbazole?

The canonical SMILES for 2-dibenzothiophen-4-yl-6-(9-phenylcarbazol-2-yl)-9-[(3E,5E)-6-(6-phenyl-2-pyridinyl)hepta-1,3,5-trien-4-yl]carbazole is C=C/C=C(\C=C(/C)c1cccc(-c2ccccc2)n1)n1c2ccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc2c2ccc(-c3cccc4c3sc3ccccc34)cc21.

What is the InChIKey of 2-dibenzothiophen-4-yl-6-(9-phenylcarbazol-2-yl)-9-[(3E,5E)-6-(6-phenyl-2-pyridinyl)hepta-1,3,5-trien-4-yl]carbazole?

The InChIKey is VBHWRYBNOYTMED-HRGNQBIGSA-N. The full InChI is InChI=1S/C60H41N3S/c1-3-16-45(35-39(2)53-25-15-26-54(61-53)40-17-6-4-7-18-40)63-56-34-31-41(42-29-32-48-47-21-10-12-27-55(47)62(57(48)37-42)44-19-8-5-9-20-44)36-52(56)49-33-30-43(38-58(49)63)46-23-14-24-51-50-22-11-13-28-59(50)64-60(46)51/h3-38H,1H2,2H3/b39-35+,45-16+.

What are the key properties of 2-dibenzothiophen-4-yl-6-(9-phenylcarbazol-2-yl)-9-[(3E,5E)-6-(6-phenyl-2-pyridinyl)hepta-1,3,5-trien-4-yl]carbazole?

2-dibenzothiophen-4-yl-6-(9-phenylcarbazol-2-yl)-9-[(3E,5E)-6-(6-phenyl-2-pyridinyl)hepta-1,3,5-trien-4-yl]carbazole has a molecular weight of 836.08 g/mol, XLogP of 16.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-4-yl-6-(9-phenylcarbazol-2-yl)-9-[(3E,5E)-6-(6-phenyl-2-pyridinyl)hepta-1,3,5-trien-4-yl]carbazole is sourced from PubChem (CID 126637260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).