1-N-[4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine

C55H47N7 — CID 177073691

About 1-N-[4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine

1-N-[4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine (PubChem CID 177073691) has the molecular formula C55H47N7 and a molecular weight of 806.03 g/mol. Its IUPAC name is 1-N-[4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-[4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine
• PubChem CID: 177073691
• Molecular Formula: C55H47N7
• Molecular Weight: 806.03 g/mol
• Exact Mass: 805.39
• IUPAC Name: 1-N-[4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine
• SMILES: Cc1cc(C)c(N(c2ccc(N(c3ccncn3)c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5-c5ccccc5)cc4)n3)cc2)c2c(C)cc(C)cc2C)c(C)c1
• InChI: InChI=1S/C55H47N7/c1-36-31-38(3)51(39(4)32-36)62(52-40(5)33-37(2)34-41(52)6)47-27-25-46(26-28-47)61(50-29-30-56-35-57-50)55-59-53(44-17-11-8-12-18-44)58-54(60-55)45-23-21-43(22-24-45)49-20-14-13-19-48(49)42-15-9-7-10-16-42/h7-35H,1-6H3
• InChIKey: FOAIYRUPNVKLOZ-UHFFFAOYSA-N
• XLogP: 14.12
• TPSA: 70.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.03
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine?

The IUPAC name of 1-N-[4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine (CID 177073691) is 1-N-[4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine.

What is the SMILES notation for 1-N-[4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine?

The canonical SMILES for 1-N-[4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine is Cc1cc(C)c(N(c2ccc(N(c3ccncn3)c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5-c5ccccc5)cc4)n3)cc2)c2c(C)cc(C)cc2C)c(C)c1.

What is the InChIKey of 1-N-[4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine?

The InChIKey is FOAIYRUPNVKLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H47N7/c1-36-31-38(3)51(39(4)32-36)62(52-40(5)33-37(2)34-41(52)6)47-27-25-46(26-28-47)61(50-29-30-56-35-57-50)55-59-53(44-17-11-8-12-18-44)58-54(60-55)45-23-21-43(22-24-45)49-20-14-13-19-48(49)42-15-9-7-10-16-42/h7-35H,1-6H3.

What are the key properties of 1-N-[4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine?

1-N-[4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine has a molecular weight of 806.03 g/mol, XLogP of 14.12, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 177073691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).