2-[4-[2-(2-cyanophenyl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)benzonitrile

C69H63N7 — CID 170664954

About 2-[4-[2-(2-cyanophenyl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)benzonitrile

2-[4-[2-(2-cyanophenyl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)benzonitrile (PubChem CID 170664954) has the molecular formula C69H63N7 and a molecular weight of 990.31 g/mol. Its IUPAC name is 2-[4-[2-(2-cyanophenyl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-(2-cyanophenyl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)benzonitrile
• PubChem CID: 170664954
• Molecular Formula: C69H63N7
• Molecular Weight: 990.31 g/mol
• Exact Mass: 989.51
• IUPAC Name: 2-[4-[2-(2-cyanophenyl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)benzonitrile
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3-c3ccccc3C#N)n2)c(C#N)c1
• InChI: InChI=1S/C69H63N7/c1-66(2,3)45-22-30-59-55(35-45)56-36-46(67(4,5)6)23-31-60(56)75(59)49-26-28-52(44(34-49)41-71)64-72-63(42-18-14-13-15-19-42)73-65(74-64)53-29-27-50(39-54(53)51-21-17-16-20-43(51)40-70)76-61-32-24-47(68(7,8)9)37-57(61)58-38-48(69(10,11)12)25-33-62(58)76/h13-39H,1-12H3
• InChIKey: YUPVIUPFCONOLB-UHFFFAOYSA-N
• XLogP: 17.67
• TPSA: 96.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.31
LogP ≤ 5	17.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-(2-cyanophenyl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)benzonitrile (CID 170664954) is 2-[4-[2-(2-cyanophenyl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)benzonitrile.

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

The canonical SMILES for 2-[4-[2-(2-cyanophenyl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)benzonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3-c3ccccc3C#N)n2)c(C#N)c1.

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

The InChIKey is YUPVIUPFCONOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H63N7/c1-66(2,3)45-22-30-59-55(35-45)56-36-46(67(4,5)6)23-31-60(56)75(59)49-26-28-52(44(34-49)41-71)64-72-63(42-18-14-13-15-19-42)73-65(74-64)53-29-27-50(39-54(53)51-21-17-16-20-43(51)40-70)76-61-32-24-47(68(7,8)9)37-57(61)58-38-48(69(10,11)12)25-33-62(58)76/h13-39H,1-12H3.

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

2-[4-[2-(2-cyanophenyl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)benzonitrile has a molecular weight of 990.31 g/mol, XLogP of 17.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(2-cyanophenyl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 170664954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).