N-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline

C70H49N3 — CID 58028600

About N-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline

N-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline (PubChem CID 58028600) has the molecular formula C70H49N3 and a molecular weight of 932.18 g/mol. Its IUPAC name is N-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: N-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
• PubChem CID: 58028600
• Molecular Formula: C70H49N3
• Molecular Weight: 932.18 g/mol
• Exact Mass: 931.39
• IUPAC Name: N-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
• SMILES: c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7cccc(-c8ccccc8)c7)cc6)cc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1
• InChI: InChI=1S/C70H49N3/c1-5-14-50(15-6-1)54-24-30-60(31-25-54)68-49-69(72-70(71-68)62-34-28-55(29-35-62)51-16-7-2-8-17-51)61-32-26-56(27-33-61)58-38-44-66(45-39-58)73(65-42-36-57(37-43-65)52-18-9-3-10-19-52)67-46-40-59(41-47-67)64-23-13-22-63(48-64)53-20-11-4-12-21-53/h1-49H
• InChIKey: LXYGGRVWEGYELA-UHFFFAOYSA-N
• XLogP: 18.95
• TPSA: 29.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.18
LogP ≤ 5	18.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline?

The IUPAC name of N-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline (CID 58028600) is N-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline.

What is the SMILES notation for N-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline?

The canonical SMILES for N-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7cccc(-c8ccccc8)c7)cc6)cc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1.

What is the InChIKey of N-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline?

The InChIKey is LXYGGRVWEGYELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H49N3/c1-5-14-50(15-6-1)54-24-30-60(31-25-54)68-49-69(72-70(71-68)62-34-28-55(29-35-62)51-16-7-2-8-17-51)61-32-26-56(27-33-61)58-38-44-66(45-39-58)73(65-42-36-57(37-43-65)52-18-9-3-10-19-52)67-46-40-59(41-47-67)64-23-13-22-63(48-64)53-20-11-4-12-21-53/h1-49H.

What are the key properties of N-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline?

N-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline has a molecular weight of 932.18 g/mol, XLogP of 18.95, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 58028600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).