N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-phenylnaphthalen-2-yl)-N,6-bis(2-phenylphenyl)-1,3,5-triazin-2-amine

C67H55BN4 — CID 177074298

About N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-phenylnaphthalen-2-yl)-N,6-bis(2-phenylphenyl)-1,3,5-triazin-2-amine

N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-phenylnaphthalen-2-yl)-N,6-bis(2-phenylphenyl)-1,3,5-triazin-2-amine (PubChem CID 177074298) has the molecular formula C67H55BN4 and a molecular weight of 927.02 g/mol. Its IUPAC name is N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-phenylnaphthalen-2-yl)-N,6-bis(2-phenylphenyl)-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-phenylnaphthalen-2-yl)-N,6-bis(2-phenylphenyl)-1,3,5-triazin-2-amine
• PubChem CID: 177074298
• Molecular Formula: C67H55BN4
• Molecular Weight: 927.02 g/mol
• Exact Mass: 926.45
• IUPAC Name: N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-phenylnaphthalen-2-yl)-N,6-bis(2-phenylphenyl)-1,3,5-triazin-2-amine
• SMILES: Cc1cc(C)c(B(c2ccc(N(c3nc(-c4ccccc4-c4ccccc4)nc(-c4cc5ccccc5cc4-c4ccccc4)n3)c3ccccc3-c3ccccc3)cc2)c2c(C)cc(C)cc2C)c(C)c1
• InChI: InChI=1S/C67H55BN4/c1-44-38-46(3)63(47(4)39-44)68(64-48(5)40-45(2)41-49(64)6)55-34-36-56(37-35-55)72(62-33-21-20-31-58(62)51-24-12-8-13-25-51)67-70-65(59-32-19-18-30-57(59)50-22-10-7-11-23-50)69-66(71-67)61-43-54-29-17-16-28-53(54)42-60(61)52-26-14-9-15-27-52/h7-43H,1-6H3
• InChIKey: MGNIFERZXBPIFS-UHFFFAOYSA-N
• XLogP: 15.20
• TPSA: 41.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.02
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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]-4-(3-phenylnaphthalen-2-yl)-N,6-bis(2-phenylphenyl)-1,3,5-triazin-2-amine?

The IUPAC name of N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-phenylnaphthalen-2-yl)-N,6-bis(2-phenylphenyl)-1,3,5-triazin-2-amine (CID 177074298) is N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-phenylnaphthalen-2-yl)-N,6-bis(2-phenylphenyl)-1,3,5-triazin-2-amine.

What is the SMILES notation for N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-phenylnaphthalen-2-yl)-N,6-bis(2-phenylphenyl)-1,3,5-triazin-2-amine?

The canonical SMILES for N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-phenylnaphthalen-2-yl)-N,6-bis(2-phenylphenyl)-1,3,5-triazin-2-amine is Cc1cc(C)c(B(c2ccc(N(c3nc(-c4ccccc4-c4ccccc4)nc(-c4cc5ccccc5cc4-c4ccccc4)n3)c3ccccc3-c3ccccc3)cc2)c2c(C)cc(C)cc2C)c(C)c1.

What is the InChIKey of N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-phenylnaphthalen-2-yl)-N,6-bis(2-phenylphenyl)-1,3,5-triazin-2-amine?

The InChIKey is MGNIFERZXBPIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H55BN4/c1-44-38-46(3)63(47(4)39-44)68(64-48(5)40-45(2)41-49(64)6)55-34-36-56(37-35-55)72(62-33-21-20-31-58(62)51-24-12-8-13-25-51)67-70-65(59-32-19-18-30-57(59)50-22-10-7-11-23-50)69-66(71-67)61-43-54-29-17-16-28-53(54)42-60(61)52-26-14-9-15-27-52/h7-43H,1-6H3.

What are the key properties of N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-phenylnaphthalen-2-yl)-N,6-bis(2-phenylphenyl)-1,3,5-triazin-2-amine?

N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-phenylnaphthalen-2-yl)-N,6-bis(2-phenylphenyl)-1,3,5-triazin-2-amine has a molecular weight of 927.02 g/mol, XLogP of 15.20, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-phenylnaphthalen-2-yl)-N,6-bis(2-phenylphenyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 177074298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).