2-[4-[4-phenyl-6-[8-(9-triphenylen-2-ylcarbazol-3-yl)-[1]benzothiolo[3,2-c]pyridin-1-yl]-2-pyridinyl]phenyl]benzonitrile

C65H38N4S — CID 155327179

About 2-[4-[4-phenyl-6-[8-(9-triphenylen-2-ylcarbazol-3-yl)-[1]benzothiolo[3,2-c]pyridin-1-yl]-2-pyridinyl]phenyl]benzonitrile

2-[4-[4-phenyl-6-[8-(9-triphenylen-2-ylcarbazol-3-yl)-[1]benzothiolo[3,2-c]pyridin-1-yl]-2-pyridinyl]phenyl]benzonitrile (PubChem CID 155327179) has the molecular formula C65H38N4S and a molecular weight of 907.11 g/mol. Its IUPAC name is 2-[4-[4-phenyl-6-[8-(9-triphenylen-2-ylcarbazol-3-yl)-[1]benzothiolo[3,2-c]pyridin-1-yl]-2-pyridinyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[4-phenyl-6-[8-(9-triphenylen-2-ylcarbazol-3-yl)-[1]benzothiolo[3,2-c]pyridin-1-yl]-2-pyridinyl]phenyl]benzonitrile
• PubChem CID: 155327179
• Molecular Formula: C65H38N4S
• Molecular Weight: 907.11 g/mol
• Exact Mass: 906.28
• IUPAC Name: 2-[4-[4-phenyl-6-[8-(9-triphenylen-2-ylcarbazol-3-yl)-[1]benzothiolo[3,2-c]pyridin-1-yl]-2-pyridinyl]phenyl]benzonitrile
• SMILES: N#Cc1ccccc1-c1ccc(-c2cc(-c3ccccc3)cc(-c3nccc4sc5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccc7c8ccccc8c8ccccc8c7c6)cc5c34)n2)cc1
• InChI: InChI=1S/C65H38N4S/c66-39-45-14-4-5-15-48(45)41-22-24-42(25-23-41)58-36-46(40-12-2-1-3-13-40)37-59(68-58)65-64-57-35-44(27-31-62(57)70-63(64)32-33-67-65)43-26-30-61-56(34-43)54-20-10-11-21-60(54)69(61)47-28-29-53-51-18-7-6-16-49(51)50-17-8-9-19-52(50)55(53)38-47/h1-38H
• InChIKey: HOYNOCNAXOMMTM-UHFFFAOYSA-N
• XLogP: 17.61
• TPSA: 54.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.11
LogP ≤ 5	17.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-phenyl-6-[8-(9-triphenylen-2-ylcarbazol-3-yl)-[1]benzothiolo[3,2-c]pyridin-1-yl]-2-pyridinyl]phenyl]benzonitrile?

The IUPAC name of 2-[4-[4-phenyl-6-[8-(9-triphenylen-2-ylcarbazol-3-yl)-[1]benzothiolo[3,2-c]pyridin-1-yl]-2-pyridinyl]phenyl]benzonitrile (CID 155327179) is 2-[4-[4-phenyl-6-[8-(9-triphenylen-2-ylcarbazol-3-yl)-[1]benzothiolo[3,2-c]pyridin-1-yl]-2-pyridinyl]phenyl]benzonitrile.

What is the SMILES notation for 2-[4-[4-phenyl-6-[8-(9-triphenylen-2-ylcarbazol-3-yl)-[1]benzothiolo[3,2-c]pyridin-1-yl]-2-pyridinyl]phenyl]benzonitrile?

The canonical SMILES for 2-[4-[4-phenyl-6-[8-(9-triphenylen-2-ylcarbazol-3-yl)-[1]benzothiolo[3,2-c]pyridin-1-yl]-2-pyridinyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(-c2cc(-c3ccccc3)cc(-c3nccc4sc5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccc7c8ccccc8c8ccccc8c7c6)cc5c34)n2)cc1.

What is the InChIKey of 2-[4-[4-phenyl-6-[8-(9-triphenylen-2-ylcarbazol-3-yl)-[1]benzothiolo[3,2-c]pyridin-1-yl]-2-pyridinyl]phenyl]benzonitrile?

The InChIKey is HOYNOCNAXOMMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H38N4S/c66-39-45-14-4-5-15-48(45)41-22-24-42(25-23-41)58-36-46(40-12-2-1-3-13-40)37-59(68-58)65-64-57-35-44(27-31-62(57)70-63(64)32-33-67-65)43-26-30-61-56(34-43)54-20-10-11-21-60(54)69(61)47-28-29-53-51-18-7-6-16-49(51)50-17-8-9-19-52(50)55(53)38-47/h1-38H.

What are the key properties of 2-[4-[4-phenyl-6-[8-(9-triphenylen-2-ylcarbazol-3-yl)-[1]benzothiolo[3,2-c]pyridin-1-yl]-2-pyridinyl]phenyl]benzonitrile?

2-[4-[4-phenyl-6-[8-(9-triphenylen-2-ylcarbazol-3-yl)-[1]benzothiolo[3,2-c]pyridin-1-yl]-2-pyridinyl]phenyl]benzonitrile has a molecular weight of 907.11 g/mol, XLogP of 17.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-phenyl-6-[8-(9-triphenylen-2-ylcarbazol-3-yl)-[1]benzothiolo[3,2-c]pyridin-1-yl]-2-pyridinyl]phenyl]benzonitrile is sourced from PubChem (CID 155327179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).