3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile

C65H62N8 — CID 146429626

About 3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile

3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile (PubChem CID 146429626) has the molecular formula C65H62N8 and a molecular weight of 955.27 g/mol. Its IUPAC name is 3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
• PubChem CID: 146429626
• Molecular Formula: C65H62N8
• Molecular Weight: 955.27 g/mol
• Exact Mass: 954.51
• IUPAC Name: 3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
• SMILES: CC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc(C#N)ccc3-n3c4ccccc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)n2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C65H62N8/c1-62(2,3)46-32-44(33-47(37-46)63(4,5)6)59-70-60(45-34-48(64(7,8)9)38-49(35-45)65(10,11)12)72-61(71-59)52-31-40(39-66)27-29-55(52)73-53-26-20-19-25-50(53)51-36-43(28-30-54(51)73)58-68-56(41-21-15-13-16-22-41)67-57(69-58)42-23-17-14-18-24-42/h13-38H,1-12H3
• InChIKey: FVLFECNQISNVNA-UHFFFAOYSA-N
• XLogP: 16.22
• TPSA: 106.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.27
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?

The IUPAC name of 3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile (CID 146429626) is 3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile.

What is the SMILES notation for 3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?

The canonical SMILES for 3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile is CC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc(C#N)ccc3-n3c4ccccc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)n2)cc(C(C)(C)C)c1.

What is the InChIKey of 3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?

The InChIKey is FVLFECNQISNVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H62N8/c1-62(2,3)46-32-44(33-47(37-46)63(4,5)6)59-70-60(45-34-48(64(7,8)9)38-49(35-45)65(10,11)12)72-61(71-59)52-31-40(39-66)27-29-55(52)73-53-26-20-19-25-50(53)51-36-43(28-30-54(51)73)58-68-56(41-21-15-13-16-22-41)67-57(69-58)42-23-17-14-18-24-42/h13-38H,1-12H3.

What are the key properties of 3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?

3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile has a molecular weight of 955.27 g/mol, XLogP of 16.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 146429626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).