3-[5-(3,6-dimethylcarbazol-9-yl)-2-[4-[4-(3,6-dimethylcarbazol-9-yl)-2-isocyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile

C57H39N7 — CID 170664635

About 3-[5-(3,6-dimethylcarbazol-9-yl)-2-[4-[4-(3,6-dimethylcarbazol-9-yl)-2-isocyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile

3-[5-(3,6-dimethylcarbazol-9-yl)-2-[4-[4-(3,6-dimethylcarbazol-9-yl)-2-isocyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 170664635) has the molecular formula C57H39N7 and a molecular weight of 821.99 g/mol. Its IUPAC name is 3-[5-(3,6-dimethylcarbazol-9-yl)-2-[4-[4-(3,6-dimethylcarbazol-9-yl)-2-isocyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[5-(3,6-dimethylcarbazol-9-yl)-2-[4-[4-(3,6-dimethylcarbazol-9-yl)-2-isocyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 170664635
• Molecular Formula: C57H39N7
• Molecular Weight: 821.99 g/mol
• Exact Mass: 821.33
• IUPAC Name: 3-[5-(3,6-dimethylcarbazol-9-yl)-2-[4-[4-(3,6-dimethylcarbazol-9-yl)-2-isocyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3ccc(C)cc3c3cc(C)ccc32)ccc1-c1nc(-c2ccccc2)nc(-c2ccc(-n3c4ccc(C)cc4c4cc(C)ccc43)cc2-c2cccc(C#N)c2)n1
• InChI: InChI=1S/C57H39N7/c1-34-14-22-51-46(26-34)47-27-35(2)15-23-52(47)63(51)41-18-20-43(45(31-41)40-13-9-10-38(30-40)33-58)56-60-55(39-11-7-6-8-12-39)61-57(62-56)44-21-19-42(32-50(44)59-5)64-53-24-16-36(3)28-48(53)49-29-37(4)17-25-54(49)64/h6-32H,1-4H3
• InChIKey: OQACNZIVOZWOOW-UHFFFAOYSA-N
• XLogP: 14.39
• TPSA: 76.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.99
LogP ≤ 5	14.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,6-dimethylcarbazol-9-yl)-2-[4-[4-(3,6-dimethylcarbazol-9-yl)-2-isocyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The IUPAC name of 3-[5-(3,6-dimethylcarbazol-9-yl)-2-[4-[4-(3,6-dimethylcarbazol-9-yl)-2-isocyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 170664635) is 3-[5-(3,6-dimethylcarbazol-9-yl)-2-[4-[4-(3,6-dimethylcarbazol-9-yl)-2-isocyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

What is the SMILES notation for 3-[5-(3,6-dimethylcarbazol-9-yl)-2-[4-[4-(3,6-dimethylcarbazol-9-yl)-2-isocyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The canonical SMILES for 3-[5-(3,6-dimethylcarbazol-9-yl)-2-[4-[4-(3,6-dimethylcarbazol-9-yl)-2-isocyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is [C-]#[N+]c1cc(-n2c3ccc(C)cc3c3cc(C)ccc32)ccc1-c1nc(-c2ccccc2)nc(-c2ccc(-n3c4ccc(C)cc4c4cc(C)ccc43)cc2-c2cccc(C#N)c2)n1.

What is the InChIKey of 3-[5-(3,6-dimethylcarbazol-9-yl)-2-[4-[4-(3,6-dimethylcarbazol-9-yl)-2-isocyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The InChIKey is OQACNZIVOZWOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39N7/c1-34-14-22-51-46(26-34)47-27-35(2)15-23-52(47)63(51)41-18-20-43(45(31-41)40-13-9-10-38(30-40)33-58)56-60-55(39-11-7-6-8-12-39)61-57(62-56)44-21-19-42(32-50(44)59-5)64-53-24-16-36(3)28-48(53)49-29-37(4)17-25-54(49)64/h6-32H,1-4H3.

What are the key properties of 3-[5-(3,6-dimethylcarbazol-9-yl)-2-[4-[4-(3,6-dimethylcarbazol-9-yl)-2-isocyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

3-[5-(3,6-dimethylcarbazol-9-yl)-2-[4-[4-(3,6-dimethylcarbazol-9-yl)-2-isocyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 821.99 g/mol, XLogP of 14.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(3,6-dimethylcarbazol-9-yl)-2-[4-[4-(3,6-dimethylcarbazol-9-yl)-2-isocyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 170664635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).