N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrimidin-2-amine

C50H44BN3 — CID 177073815

About N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrimidin-2-amine

N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrimidin-2-amine (PubChem CID 177073815) has the molecular formula C50H44BN3 and a molecular weight of 697.74 g/mol. Its IUPAC name is N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrimidin-2-amine
• PubChem CID: 177073815
• Molecular Formula: C50H44BN3
• Molecular Weight: 697.74 g/mol
• Exact Mass: 697.36
• IUPAC Name: N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrimidin-2-amine
• SMILES: Cc1cc(C)c(B(c2ccc(N(c3ncc(-c4ccccc4)cn3)c3ccc4ccccc4c3-c3ccccc3)cc2)c2c(C)cc(C)cc2C)c(C)c1
• InChI: InChI=1S/C50H44BN3/c1-33-27-35(3)48(36(4)28-33)51(49-37(5)29-34(2)30-38(49)6)43-22-24-44(25-23-43)54(50-52-31-42(32-53-50)39-15-9-7-10-16-39)46-26-21-40-17-13-14-20-45(40)47(46)41-18-11-8-12-19-41/h7-32H,1-6H3
• InChIKey: PTLYJVNVBLFRGK-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 29.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.74
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrimidin-2-amine?

The IUPAC name of N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrimidin-2-amine (CID 177073815) is N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrimidin-2-amine?

The canonical SMILES for N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrimidin-2-amine is Cc1cc(C)c(B(c2ccc(N(c3ncc(-c4ccccc4)cn3)c3ccc4ccccc4c3-c3ccccc3)cc2)c2c(C)cc(C)cc2C)c(C)c1.

What is the InChIKey of N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrimidin-2-amine?

The InChIKey is PTLYJVNVBLFRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44BN3/c1-33-27-35(3)48(36(4)28-33)51(49-37(5)29-34(2)30-38(49)6)43-22-24-44(25-23-43)54(50-52-31-42(32-53-50)39-15-9-7-10-16-39)46-26-21-40-17-13-14-20-45(40)47(46)41-18-11-8-12-19-41/h7-32H,1-6H3.

What are the key properties of N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrimidin-2-amine?

N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrimidin-2-amine has a molecular weight of 697.74 g/mol, XLogP of 10.80, 8 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)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 177073815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).