9-[4-carbazol-9-yl-6-[4-(3-methyl-2-azabicyclo[4.1.0]hept-5-en-2-yl)phenyl]-1,3,5-triazin-2-yl]-3-phenylcarbazole

C46H34N6 — CID 170152770

About 9-[4-carbazol-9-yl-6-[4-(3-methyl-2-azabicyclo[4.1.0]hept-5-en-2-yl)phenyl]-1,3,5-triazin-2-yl]-3-phenylcarbazole

9-[4-carbazol-9-yl-6-[4-(3-methyl-2-azabicyclo[4.1.0]hept-5-en-2-yl)phenyl]-1,3,5-triazin-2-yl]-3-phenylcarbazole (PubChem CID 170152770) has the molecular formula C46H34N6 and a molecular weight of 670.82 g/mol. Its IUPAC name is 9-[4-carbazol-9-yl-6-[4-(3-methyl-2-azabicyclo[4.1.0]hept-5-en-2-yl)phenyl]-1,3,5-triazin-2-yl]-3-phenylcarbazole.

Molecular Properties

• Compound Name: 9-[4-carbazol-9-yl-6-[4-(3-methyl-2-azabicyclo[4.1.0]hept-5-en-2-yl)phenyl]-1,3,5-triazin-2-yl]-3-phenylcarbazole
• PubChem CID: 170152770
• Molecular Formula: C46H34N6
• Molecular Weight: 670.82 g/mol
• Exact Mass: 670.28
• IUPAC Name: 9-[4-carbazol-9-yl-6-[4-(3-methyl-2-azabicyclo[4.1.0]hept-5-en-2-yl)phenyl]-1,3,5-triazin-2-yl]-3-phenylcarbazole
• SMILES: CC1CC=C2CC2N1c1ccc(-c2nc(-n3c4ccccc4c4ccccc43)nc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)n2)cc1
• InChI: InChI=1S/C46H34N6/c1-29-19-20-33-28-43(33)50(29)34-24-21-31(22-25-34)44-47-45(51-39-16-8-5-13-35(39)36-14-6-9-17-40(36)51)49-46(48-44)52-41-18-10-7-15-37(41)38-27-32(23-26-42(38)52)30-11-3-2-4-12-30/h2-18,20-27,29,43H,19,28H2,1H3
• InChIKey: VDYRKHNHIGTISG-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 51.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.82
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-carbazol-9-yl-6-[4-(3-methyl-2-azabicyclo[4.1.0]hept-5-en-2-yl)phenyl]-1,3,5-triazin-2-yl]-3-phenylcarbazole?

The IUPAC name of 9-[4-carbazol-9-yl-6-[4-(3-methyl-2-azabicyclo[4.1.0]hept-5-en-2-yl)phenyl]-1,3,5-triazin-2-yl]-3-phenylcarbazole (CID 170152770) is 9-[4-carbazol-9-yl-6-[4-(3-methyl-2-azabicyclo[4.1.0]hept-5-en-2-yl)phenyl]-1,3,5-triazin-2-yl]-3-phenylcarbazole.

What is the SMILES notation for 9-[4-carbazol-9-yl-6-[4-(3-methyl-2-azabicyclo[4.1.0]hept-5-en-2-yl)phenyl]-1,3,5-triazin-2-yl]-3-phenylcarbazole?

The canonical SMILES for 9-[4-carbazol-9-yl-6-[4-(3-methyl-2-azabicyclo[4.1.0]hept-5-en-2-yl)phenyl]-1,3,5-triazin-2-yl]-3-phenylcarbazole is CC1CC=C2CC2N1c1ccc(-c2nc(-n3c4ccccc4c4ccccc43)nc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)n2)cc1.

What is the InChIKey of 9-[4-carbazol-9-yl-6-[4-(3-methyl-2-azabicyclo[4.1.0]hept-5-en-2-yl)phenyl]-1,3,5-triazin-2-yl]-3-phenylcarbazole?

The InChIKey is VDYRKHNHIGTISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N6/c1-29-19-20-33-28-43(33)50(29)34-24-21-31(22-25-34)44-47-45(51-39-16-8-5-13-35(39)36-14-6-9-17-40(36)51)49-46(48-44)52-41-18-10-7-15-37(41)38-27-32(23-26-42(38)52)30-11-3-2-4-12-30/h2-18,20-27,29,43H,19,28H2,1H3.

What are the key properties of 9-[4-carbazol-9-yl-6-[4-(3-methyl-2-azabicyclo[4.1.0]hept-5-en-2-yl)phenyl]-1,3,5-triazin-2-yl]-3-phenylcarbazole?

9-[4-carbazol-9-yl-6-[4-(3-methyl-2-azabicyclo[4.1.0]hept-5-en-2-yl)phenyl]-1,3,5-triazin-2-yl]-3-phenylcarbazole has a molecular weight of 670.82 g/mol, XLogP of 10.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-carbazol-9-yl-6-[4-(3-methyl-2-azabicyclo[4.1.0]hept-5-en-2-yl)phenyl]-1,3,5-triazin-2-yl]-3-phenylcarbazole is sourced from PubChem (CID 170152770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).