N-[4-[bis(2,4,6-trimethylphenyl)methyl]phenyl]-N-naphthalen-2-yl-2-phenylpyrimidin-4-amine

C45H41N3 — CID 177073592

About N-[4-[bis(2,4,6-trimethylphenyl)methyl]phenyl]-N-naphthalen-2-yl-2-phenylpyrimidin-4-amine

N-[4-[bis(2,4,6-trimethylphenyl)methyl]phenyl]-N-naphthalen-2-yl-2-phenylpyrimidin-4-amine (PubChem CID 177073592) has the molecular formula C45H41N3 and a molecular weight of 623.84 g/mol. Its IUPAC name is N-[4-[bis(2,4,6-trimethylphenyl)methyl]phenyl]-N-naphthalen-2-yl-2-phenylpyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[4-[bis(2,4,6-trimethylphenyl)methyl]phenyl]-N-naphthalen-2-yl-2-phenylpyrimidin-4-amine
• PubChem CID: 177073592
• Molecular Formula: C45H41N3
• Molecular Weight: 623.84 g/mol
• Exact Mass: 623.33
• IUPAC Name: N-[4-[bis(2,4,6-trimethylphenyl)methyl]phenyl]-N-naphthalen-2-yl-2-phenylpyrimidin-4-amine
• SMILES: Cc1cc(C)c(C(c2ccc(N(c3ccc4ccccc4c3)c3ccnc(-c4ccccc4)n3)cc2)c2c(C)cc(C)cc2C)c(C)c1
• InChI: InChI=1S/C45H41N3/c1-29-24-31(3)42(32(4)25-29)44(43-33(5)26-30(2)27-34(43)6)36-17-19-39(20-18-36)48(40-21-16-35-12-10-11-15-38(35)28-40)41-22-23-46-45(47-41)37-13-8-7-9-14-37/h7-28,44H,1-6H3
• InChIKey: JGTFUZMULOSQRF-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 29.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.84
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[bis(2,4,6-trimethylphenyl)methyl]phenyl]-N-naphthalen-2-yl-2-phenylpyrimidin-4-amine?

The IUPAC name of N-[4-[bis(2,4,6-trimethylphenyl)methyl]phenyl]-N-naphthalen-2-yl-2-phenylpyrimidin-4-amine (CID 177073592) is N-[4-[bis(2,4,6-trimethylphenyl)methyl]phenyl]-N-naphthalen-2-yl-2-phenylpyrimidin-4-amine.

What is the SMILES notation for N-[4-[bis(2,4,6-trimethylphenyl)methyl]phenyl]-N-naphthalen-2-yl-2-phenylpyrimidin-4-amine?

The canonical SMILES for N-[4-[bis(2,4,6-trimethylphenyl)methyl]phenyl]-N-naphthalen-2-yl-2-phenylpyrimidin-4-amine is Cc1cc(C)c(C(c2ccc(N(c3ccc4ccccc4c3)c3ccnc(-c4ccccc4)n3)cc2)c2c(C)cc(C)cc2C)c(C)c1.

What is the InChIKey of N-[4-[bis(2,4,6-trimethylphenyl)methyl]phenyl]-N-naphthalen-2-yl-2-phenylpyrimidin-4-amine?

The InChIKey is JGTFUZMULOSQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41N3/c1-29-24-31(3)42(32(4)25-29)44(43-33(5)26-30(2)27-34(43)6)36-17-19-39(20-18-36)48(40-21-16-35-12-10-11-15-38(35)28-40)41-22-23-46-45(47-41)37-13-8-7-9-14-37/h7-28,44H,1-6H3.

What are the key properties of N-[4-[bis(2,4,6-trimethylphenyl)methyl]phenyl]-N-naphthalen-2-yl-2-phenylpyrimidin-4-amine?

N-[4-[bis(2,4,6-trimethylphenyl)methyl]phenyl]-N-naphthalen-2-yl-2-phenylpyrimidin-4-amine has a molecular weight of 623.84 g/mol, XLogP of 11.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[bis(2,4,6-trimethylphenyl)methyl]phenyl]-N-naphthalen-2-yl-2-phenylpyrimidin-4-amine is sourced from PubChem (CID 177073592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).