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

C74H68N6 — CID 139495590

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

4-[4-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]-3-carbazol-9-ylphenyl]benzonitrile (PubChem CID 139495590) has the molecular formula C74H68N6 and a molecular weight of 1041.40 g/mol. Its IUPAC name is 4-[4-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]-3-carbazol-9-ylphenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]-3-carbazol-9-ylphenyl]benzonitrile
• PubChem CID: 139495590
• Molecular Formula: C74H68N6
• Molecular Weight: 1041.40 g/mol
• Exact Mass: 1040.55
• IUPAC Name: 4-[4-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]-3-carbazol-9-ylphenyl]benzonitrile
• SMILES: CC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3ccc(-n4c5ccccc5c5ccccc54)c(-c4ccc(-c5ccc(C#N)cc5)cc4-n4c5ccccc5c5ccccc54)c3)n2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C74H68N6/c1-71(2,3)52-37-50(38-53(43-52)72(4,5)6)69-76-68(77-70(78-69)51-39-54(73(7,8)9)44-55(40-51)74(10,11)12)49-34-36-66(79-62-25-17-13-21-56(62)57-22-14-18-26-63(57)79)61(41-49)60-35-33-48(47-31-29-46(45-75)30-32-47)42-67(60)80-64-27-19-15-23-58(64)59-24-16-20-28-65(59)80/h13-44H,1-12H3
• InChIKey: YHIYERFZVBFKDQ-UHFFFAOYSA-N
• XLogP: 19.46
• TPSA: 72.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.40
LogP ≤ 5	19.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[4-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]-3-carbazol-9-ylphenyl]benzonitrile (CID 139495590) is 4-[4-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]-3-carbazol-9-ylphenyl]benzonitrile.

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

The canonical SMILES for 4-[4-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]-3-carbazol-9-ylphenyl]benzonitrile is CC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3ccc(-n4c5ccccc5c5ccccc54)c(-c4ccc(-c5ccc(C#N)cc5)cc4-n4c5ccccc5c5ccccc54)c3)n2)cc(C(C)(C)C)c1.

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

The InChIKey is YHIYERFZVBFKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H68N6/c1-71(2,3)52-37-50(38-53(43-52)72(4,5)6)69-76-68(77-70(78-69)51-39-54(73(7,8)9)44-55(40-51)74(10,11)12)49-34-36-66(79-62-25-17-13-21-56(62)57-22-14-18-26-63(57)79)61(41-49)60-35-33-48(47-31-29-46(45-75)30-32-47)42-67(60)80-64-27-19-15-23-58(64)59-24-16-20-28-65(59)80/h13-44H,1-12H3.

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

4-[4-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]-3-carbazol-9-ylphenyl]benzonitrile has a molecular weight of 1041.40 g/mol, XLogP of 19.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]-3-carbazol-9-ylphenyl]benzonitrile is sourced from PubChem (CID 139495590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).