3-[(Z)-2-(9-dibenzothiophen-2-yl-6-phenylcarbazol-3-yl)ethenyl]-6,9-diphenylcarbazole

C56H36N2S — CID 89402541

About 3-[(Z)-2-(9-dibenzothiophen-2-yl-6-phenylcarbazol-3-yl)ethenyl]-6,9-diphenylcarbazole

3-[(Z)-2-(9-dibenzothiophen-2-yl-6-phenylcarbazol-3-yl)ethenyl]-6,9-diphenylcarbazole (PubChem CID 89402541) has the molecular formula C56H36N2S and a molecular weight of 768.99 g/mol. Its IUPAC name is 3-[(Z)-2-(9-dibenzothiophen-2-yl-6-phenylcarbazol-3-yl)ethenyl]-6,9-diphenylcarbazole.

Molecular Properties

• Compound Name: 3-[(Z)-2-(9-dibenzothiophen-2-yl-6-phenylcarbazol-3-yl)ethenyl]-6,9-diphenylcarbazole
• PubChem CID: 89402541
• Molecular Formula: C56H36N2S
• Molecular Weight: 768.99 g/mol
• Exact Mass: 768.26
• IUPAC Name: 3-[(Z)-2-(9-dibenzothiophen-2-yl-6-phenylcarbazol-3-yl)ethenyl]-6,9-diphenylcarbazole
• SMILES: C(=C\c1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1ccc2sc3ccccc3c2c1)\c1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1ccccc1
• InChI: InChI=1S/C56H36N2S/c1-4-12-39(13-5-1)41-24-29-53-48(34-41)46-32-37(22-27-51(46)57(53)43-16-8-3-9-17-43)20-21-38-23-28-52-47(33-38)49-35-42(40-14-6-2-7-15-40)25-30-54(49)58(52)44-26-31-56-50(36-44)45-18-10-11-19-55(45)59-56/h1-36H/b21-20-
• InChIKey: BMETZASXBCYCKV-MRCUWXFGSA-N
• XLogP: 15.75
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.99
LogP ≤ 5	15.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-(9-dibenzothiophen-2-yl-6-phenylcarbazol-3-yl)ethenyl]-6,9-diphenylcarbazole?

The IUPAC name of 3-[(Z)-2-(9-dibenzothiophen-2-yl-6-phenylcarbazol-3-yl)ethenyl]-6,9-diphenylcarbazole (CID 89402541) is 3-[(Z)-2-(9-dibenzothiophen-2-yl-6-phenylcarbazol-3-yl)ethenyl]-6,9-diphenylcarbazole.

What is the SMILES notation for 3-[(Z)-2-(9-dibenzothiophen-2-yl-6-phenylcarbazol-3-yl)ethenyl]-6,9-diphenylcarbazole?

The canonical SMILES for 3-[(Z)-2-(9-dibenzothiophen-2-yl-6-phenylcarbazol-3-yl)ethenyl]-6,9-diphenylcarbazole is C(=C\c1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1ccc2sc3ccccc3c2c1)\c1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1ccccc1.

What is the InChIKey of 3-[(Z)-2-(9-dibenzothiophen-2-yl-6-phenylcarbazol-3-yl)ethenyl]-6,9-diphenylcarbazole?

The InChIKey is BMETZASXBCYCKV-MRCUWXFGSA-N. The full InChI is InChI=1S/C56H36N2S/c1-4-12-39(13-5-1)41-24-29-53-48(34-41)46-32-37(22-27-51(46)57(53)43-16-8-3-9-17-43)20-21-38-23-28-52-47(33-38)49-35-42(40-14-6-2-7-15-40)25-30-54(49)58(52)44-26-31-56-50(36-44)45-18-10-11-19-55(45)59-56/h1-36H/b21-20-.

What are the key properties of 3-[(Z)-2-(9-dibenzothiophen-2-yl-6-phenylcarbazol-3-yl)ethenyl]-6,9-diphenylcarbazole?

3-[(Z)-2-(9-dibenzothiophen-2-yl-6-phenylcarbazol-3-yl)ethenyl]-6,9-diphenylcarbazole has a molecular weight of 768.99 g/mol, XLogP of 15.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-2-(9-dibenzothiophen-2-yl-6-phenylcarbazol-3-yl)ethenyl]-6,9-diphenylcarbazole is sourced from PubChem (CID 89402541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).