N-(4-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]naphthalen-2-amine

C40H36BNO2 — CID 90305757

About N-(4-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]naphthalen-2-amine

N-(4-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]naphthalen-2-amine (PubChem CID 90305757) has the molecular formula C40H36BNO2 and a molecular weight of 573.55 g/mol. Its IUPAC name is N-(4-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]naphthalen-2-amine.

Molecular Properties

• Compound Name: N-(4-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]naphthalen-2-amine
• PubChem CID: 90305757
• Molecular Formula: C40H36BNO2
• Molecular Weight: 573.55 g/mol
• Exact Mass: 573.28
• IUPAC Name: N-(4-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]naphthalen-2-amine
• SMILES: CC1(C)OB(c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5ccccc5c4)cc3)cc2)OC1(C)C
• InChI: InChI=1S/C40H36BNO2/c1-39(2)40(3,4)44-41(43-39)35-21-14-31(15-22-35)33-18-25-37(26-19-33)42(38-27-20-30-12-8-9-13-34(30)28-38)36-23-16-32(17-24-36)29-10-6-5-7-11-29/h5-28H,1-4H3
• InChIKey: TVQIWZDSZKBYDB-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.55
LogP ≤ 5	9.94
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-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]naphthalen-2-amine?

The IUPAC name of N-(4-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]naphthalen-2-amine (CID 90305757) is N-(4-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]naphthalen-2-amine.

What is the SMILES notation for N-(4-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]naphthalen-2-amine?

The canonical SMILES for N-(4-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]naphthalen-2-amine is CC1(C)OB(c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5ccccc5c4)cc3)cc2)OC1(C)C.

What is the InChIKey of N-(4-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]naphthalen-2-amine?

The InChIKey is TVQIWZDSZKBYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36BNO2/c1-39(2)40(3,4)44-41(43-39)35-21-14-31(15-22-35)33-18-25-37(26-19-33)42(38-27-20-30-12-8-9-13-34(30)28-38)36-23-16-32(17-24-36)29-10-6-5-7-11-29/h5-28H,1-4H3.

What are the key properties of N-(4-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]naphthalen-2-amine?

N-(4-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]naphthalen-2-amine has a molecular weight of 573.55 g/mol, XLogP of 9.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]naphthalen-2-amine is sourced from PubChem (CID 90305757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).