5-[3-(3,5-ditert-butylphenyl)-2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenazine

C79H63N9 — CID 154597782

About 5-[3-(3,5-ditert-butylphenyl)-2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenazine

5-[3-(3,5-ditert-butylphenyl)-2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenazine (PubChem CID 154597782) has the molecular formula C79H63N9 and a molecular weight of 1138.44 g/mol. Its IUPAC name is 5-[3-(3,5-ditert-butylphenyl)-2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenazine.

Molecular Properties

• Compound Name: 5-[3-(3,5-ditert-butylphenyl)-2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenazine
• PubChem CID: 154597782
• Molecular Formula: C79H63N9
• Molecular Weight: 1138.44 g/mol
• Exact Mass: 1137.52
• IUPAC Name: 5-[3-(3,5-ditert-butylphenyl)-2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenazine
• SMILES: CC(C)(C)c1cc(-c2c(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)ccc(N3c4ccccc4N(c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4ccccc43)c2-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C79H63N9/c1-78(2,3)59-47-58(48-60(49-59)79(4,5)6)71-61(64-50-62(52-29-13-7-14-30-52)80-73(82-64)54-33-17-9-18-34-54)45-46-70(72(71)65-51-63(53-31-15-8-16-32-53)81-74(83-65)55-35-19-10-20-36-55)87-66-41-25-27-43-68(66)88(69-44-28-26-42-67(69)87)77-85-75(56-37-21-11-22-38-56)84-76(86-77)57-39-23-12-24-40-57/h7-51H,1-6H3
• InChIKey: OPDNGCAYFXRXNC-UHFFFAOYSA-N
• XLogP: 20.30
• TPSA: 96.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1138.44
LogP ≤ 5	20.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,5-ditert-butylphenyl)-2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenazine?

The IUPAC name of 5-[3-(3,5-ditert-butylphenyl)-2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenazine (CID 154597782) is 5-[3-(3,5-ditert-butylphenyl)-2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenazine.

What is the SMILES notation for 5-[3-(3,5-ditert-butylphenyl)-2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenazine?

The canonical SMILES for 5-[3-(3,5-ditert-butylphenyl)-2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenazine is CC(C)(C)c1cc(-c2c(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)ccc(N3c4ccccc4N(c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4ccccc43)c2-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(C(C)(C)C)c1.

What is the InChIKey of 5-[3-(3,5-ditert-butylphenyl)-2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenazine?

The InChIKey is OPDNGCAYFXRXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H63N9/c1-78(2,3)59-47-58(48-60(49-59)79(4,5)6)71-61(64-50-62(52-29-13-7-14-30-52)80-73(82-64)54-33-17-9-18-34-54)45-46-70(72(71)65-51-63(53-31-15-8-16-32-53)81-74(83-65)55-35-19-10-20-36-55)87-66-41-25-27-43-68(66)88(69-44-28-26-42-67(69)87)77-85-75(56-37-21-11-22-38-56)84-76(86-77)57-39-23-12-24-40-57/h7-51H,1-6H3.

What are the key properties of 5-[3-(3,5-ditert-butylphenyl)-2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenazine?

5-[3-(3,5-ditert-butylphenyl)-2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenazine has a molecular weight of 1138.44 g/mol, XLogP of 20.30, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(3,5-ditert-butylphenyl)-2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenazine is sourced from PubChem (CID 154597782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).