2-carbazol-9-yl-5-[2-(6-phenanthren-2-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl)naphthalen-1-yl]benzo[b]carbazole

C61H39N5 — CID 160929756

About 2-carbazol-9-yl-5-[2-(6-phenanthren-2-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl)naphthalen-1-yl]benzo[b]carbazole

2-carbazol-9-yl-5-[2-(6-phenanthren-2-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl)naphthalen-1-yl]benzo[b]carbazole (PubChem CID 160929756) has the molecular formula C61H39N5 and a molecular weight of 842.02 g/mol. Its IUPAC name is 2-carbazol-9-yl-5-[2-(6-phenanthren-2-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl)naphthalen-1-yl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 2-carbazol-9-yl-5-[2-(6-phenanthren-2-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl)naphthalen-1-yl]benzo[b]carbazole
• PubChem CID: 160929756
• Molecular Formula: C61H39N5
• Molecular Weight: 842.02 g/mol
• Exact Mass: 841.32
• IUPAC Name: 2-carbazol-9-yl-5-[2-(6-phenanthren-2-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl)naphthalen-1-yl]benzo[b]carbazole
• SMILES: c1ccc(C2=NC(c3ccc4ccccc4c3-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc5ccccc5cc43)NC(c3ccc4c(ccc5ccccc54)c3)=N2)cc1
• InChI: InChI=1S/C61H39N5/c1-2-16-40(17-3-1)59-62-60(44-29-31-47-43(34-44)27-26-38-14-6-8-20-46(38)47)64-61(63-59)51-32-28-39-15-7-9-21-48(39)58(51)66-56-33-30-45(37-53(56)52-35-41-18-4-5-19-42(41)36-57(52)66)65-54-24-12-10-22-49(54)50-23-11-13-25-55(50)65/h1-37,61H,(H,62,63,64)
• InChIKey: STCNADCLTRXWTF-UHFFFAOYSA-N
• XLogP: 14.99
• TPSA: 46.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.02
LogP ≤ 5	14.99
H-Bond Donors ≤ 5	1
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-carbazol-9-yl-5-[2-(6-phenanthren-2-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl)naphthalen-1-yl]benzo[b]carbazole?

The IUPAC name of 2-carbazol-9-yl-5-[2-(6-phenanthren-2-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl)naphthalen-1-yl]benzo[b]carbazole (CID 160929756) is 2-carbazol-9-yl-5-[2-(6-phenanthren-2-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl)naphthalen-1-yl]benzo[b]carbazole.

What is the SMILES notation for 2-carbazol-9-yl-5-[2-(6-phenanthren-2-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl)naphthalen-1-yl]benzo[b]carbazole?

The canonical SMILES for 2-carbazol-9-yl-5-[2-(6-phenanthren-2-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl)naphthalen-1-yl]benzo[b]carbazole is c1ccc(C2=NC(c3ccc4ccccc4c3-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc5ccccc5cc43)NC(c3ccc4c(ccc5ccccc54)c3)=N2)cc1.

What is the InChIKey of 2-carbazol-9-yl-5-[2-(6-phenanthren-2-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl)naphthalen-1-yl]benzo[b]carbazole?

The InChIKey is STCNADCLTRXWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39N5/c1-2-16-40(17-3-1)59-62-60(44-29-31-47-43(34-44)27-26-38-14-6-8-20-46(38)47)64-61(63-59)51-32-28-39-15-7-9-21-48(39)58(51)66-56-33-30-45(37-53(56)52-35-41-18-4-5-19-42(41)36-57(52)66)65-54-24-12-10-22-49(54)50-23-11-13-25-55(50)65/h1-37,61H,(H,62,63,64).

What are the key properties of 2-carbazol-9-yl-5-[2-(6-phenanthren-2-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl)naphthalen-1-yl]benzo[b]carbazole?

2-carbazol-9-yl-5-[2-(6-phenanthren-2-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl)naphthalen-1-yl]benzo[b]carbazole has a molecular weight of 842.02 g/mol, XLogP of 14.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carbazol-9-yl-5-[2-(6-phenanthren-2-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl)naphthalen-1-yl]benzo[b]carbazole is sourced from PubChem (CID 160929756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).