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

C68H62N8 — CID 156679407

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

9-[3-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]-4-pyridinyl]carbazole-3,6-dicarbonitrile (PubChem CID 156679407) has the molecular formula C68H62N8 and a molecular weight of 991.30 g/mol. Its IUPAC name is 9-[3-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]-4-pyridinyl]carbazole-3,6-dicarbonitrile.

Molecular Properties

• Compound Name: 9-[3-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]-4-pyridinyl]carbazole-3,6-dicarbonitrile
• PubChem CID: 156679407
• Molecular Formula: C68H62N8
• Molecular Weight: 991.30 g/mol
• Exact Mass: 990.51
• IUPAC Name: 9-[3-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]-4-pyridinyl]carbazole-3,6-dicarbonitrile
• SMILES: CC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3ccc(-n4c5ccccc5c5ccccc54)c(-c4cnccc4-n4c5ccc(C#N)cc5c5cc(C#N)ccc54)c3)n2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C68H62N8/c1-65(2,3)46-31-44(32-47(36-46)66(4,5)6)63-72-62(73-64(74-63)45-33-48(67(7,8)9)37-49(34-45)68(10,11)12)43-23-26-60(75-56-19-15-13-17-50(56)51-18-14-16-20-57(51)75)54(35-43)55-40-71-28-27-61(55)76-58-24-21-41(38-69)29-52(58)53-30-42(39-70)22-25-59(53)76/h13-37,40H,1-12H3
• InChIKey: OSCXGHXBOXIJHG-UHFFFAOYSA-N
• XLogP: 17.06
• TPSA: 109.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.30
LogP ≤ 5	17.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 9-[3-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]-4-pyridinyl]carbazole-3,6-dicarbonitrile (CID 156679407) is 9-[3-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]-4-pyridinyl]carbazole-3,6-dicarbonitrile.

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

The canonical SMILES for 9-[3-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]-4-pyridinyl]carbazole-3,6-dicarbonitrile is CC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3ccc(-n4c5ccccc5c5ccccc54)c(-c4cnccc4-n4c5ccc(C#N)cc5c5cc(C#N)ccc54)c3)n2)cc(C(C)(C)C)c1.

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

The InChIKey is OSCXGHXBOXIJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H62N8/c1-65(2,3)46-31-44(32-47(36-46)66(4,5)6)63-72-62(73-64(74-63)45-33-48(67(7,8)9)37-49(34-45)68(10,11)12)43-23-26-60(75-56-19-15-13-17-50(56)51-18-14-16-20-57(51)75)54(35-43)55-40-71-28-27-61(55)76-58-24-21-41(38-69)29-52(58)53-30-42(39-70)22-25-59(53)76/h13-37,40H,1-12H3.

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

9-[3-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]-4-pyridinyl]carbazole-3,6-dicarbonitrile has a molecular weight of 991.30 g/mol, XLogP of 17.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]-4-pyridinyl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 156679407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).