3-(9-benzo[c]phenanthren-5-ylcarbazol-3-yl)-9-phenanthren-9-ylcarbazole;3-(9-chrysen-2-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole

C116H70N4 — CID 158409298

About 3-(9-benzo[c]phenanthren-5-ylcarbazol-3-yl)-9-phenanthren-9-ylcarbazole;3-(9-chrysen-2-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole

3-(9-benzo[c]phenanthren-5-ylcarbazol-3-yl)-9-phenanthren-9-ylcarbazole;3-(9-chrysen-2-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole (PubChem CID 158409298) has the molecular formula C116H70N4 and a molecular weight of 1519.86 g/mol. Its IUPAC name is 3-(9-benzo[c]phenanthren-5-ylcarbazol-3-yl)-9-phenanthren-9-ylcarbazole;3-(9-chrysen-2-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole.

Molecular Properties

• Compound Name: 3-(9-benzo[c]phenanthren-5-ylcarbazol-3-yl)-9-phenanthren-9-ylcarbazole;3-(9-chrysen-2-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole
• PubChem CID: 158409298
• Molecular Formula: C116H70N4
• Molecular Weight: 1519.86 g/mol
• Exact Mass: 1518.56
• IUPAC Name: 3-(9-benzo[c]phenanthren-5-ylcarbazol-3-yl)-9-phenanthren-9-ylcarbazole;3-(9-chrysen-2-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole
• SMILES: c1ccc2c(c1)cc(-n1c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cc5ccc6ccccc6c5c5ccccc45)ccc31)c1ccccc12.c1ccc2c(c1)ccc1c3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccc7c8ccccc8c8ccccc8c7c6)ccc54)cc3ccc21
• InChI: InChI=1S/C60H36N2.C56H34N2/c1-2-12-43-37(11-1)21-27-50-44-29-25-41(33-40(44)22-28-49(43)50)61-57-19-9-7-17-52(57)55-34-38(23-31-59(55)61)39-24-32-60-56(35-39)53-18-8-10-20-58(53)62(60)42-26-30-51-47-15-4-3-13-45(47)46-14-5-6-16-48(46)54(51)36-42;1-4-16-41-35(13-1)25-26-39-34-55(44-19-7-8-22-47(44)56(39)41)58-51-24-12-10-21-46(51)49-32-37(28-30-53(49)58)36-27-29-52-48(31-36)45-20-9-11-23-50(45)57(52)54-33-38-14-2-3-15-40(38)42-17-5-6-18-43(42)54/h1-36H;1-34H
• InChIKey: GZCDSQKLYHWRFM-UHFFFAOYSA-N
• XLogP: 31.78
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1519.86
LogP ≤ 5	31.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(9-benzo[c]phenanthren-5-ylcarbazol-3-yl)-9-phenanthren-9-ylcarbazole;3-(9-chrysen-2-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole?

The IUPAC name of 3-(9-benzo[c]phenanthren-5-ylcarbazol-3-yl)-9-phenanthren-9-ylcarbazole;3-(9-chrysen-2-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole (CID 158409298) is 3-(9-benzo[c]phenanthren-5-ylcarbazol-3-yl)-9-phenanthren-9-ylcarbazole;3-(9-chrysen-2-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole.

What is the SMILES notation for 3-(9-benzo[c]phenanthren-5-ylcarbazol-3-yl)-9-phenanthren-9-ylcarbazole;3-(9-chrysen-2-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole?

The canonical SMILES for 3-(9-benzo[c]phenanthren-5-ylcarbazol-3-yl)-9-phenanthren-9-ylcarbazole;3-(9-chrysen-2-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole is c1ccc2c(c1)cc(-n1c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cc5ccc6ccccc6c5c5ccccc45)ccc31)c1ccccc12.c1ccc2c(c1)ccc1c3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccc7c8ccccc8c8ccccc8c7c6)ccc54)cc3ccc21.

What is the InChIKey of 3-(9-benzo[c]phenanthren-5-ylcarbazol-3-yl)-9-phenanthren-9-ylcarbazole;3-(9-chrysen-2-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole?

The InChIKey is GZCDSQKLYHWRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N2.C56H34N2/c1-2-12-43-37(11-1)21-27-50-44-29-25-41(33-40(44)22-28-49(43)50)61-57-19-9-7-17-52(57)55-34-38(23-31-59(55)61)39-24-32-60-56(35-39)53-18-8-10-20-58(53)62(60)42-26-30-51-47-15-4-3-13-45(47)46-14-5-6-16-48(46)54(51)36-42;1-4-16-41-35(13-1)25-26-39-34-55(44-19-7-8-22-47(44)56(39)41)58-51-24-12-10-21-46(51)49-32-37(28-30-53(49)58)36-27-29-52-48(31-36)45-20-9-11-23-50(45)57(52)54-33-38-14-2-3-15-40(38)42-17-5-6-18-43(42)54/h1-36H;1-34H.

What are the key properties of 3-(9-benzo[c]phenanthren-5-ylcarbazol-3-yl)-9-phenanthren-9-ylcarbazole;3-(9-chrysen-2-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole?

3-(9-benzo[c]phenanthren-5-ylcarbazol-3-yl)-9-phenanthren-9-ylcarbazole;3-(9-chrysen-2-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole has a molecular weight of 1519.86 g/mol, XLogP of 31.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9-benzo[c]phenanthren-5-ylcarbazol-3-yl)-9-phenanthren-9-ylcarbazole;3-(9-chrysen-2-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole is sourced from PubChem (CID 158409298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).