N,N-bis(4-phenylphenyl)-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)aniline

C38H38BNO2 — CID 174115756

About N,N-bis(4-phenylphenyl)-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)aniline

N,N-bis(4-phenylphenyl)-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 174115756) has the molecular formula C38H38BNO2 and a molecular weight of 551.54 g/mol. Its IUPAC name is N,N-bis(4-phenylphenyl)-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: N,N-bis(4-phenylphenyl)-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 174115756
• Molecular Formula: C38H38BNO2
• Molecular Weight: 551.54 g/mol
• Exact Mass: 551.30
• IUPAC Name: N,N-bis(4-phenylphenyl)-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: CC(C)C1(C)OB(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2)OC1(C)C
• InChI: InChI=1S/C38H38BNO2/c1-28(2)38(5)37(3,4)41-39(42-38)33-20-26-36(27-21-33)40(34-22-16-31(17-23-34)29-12-8-6-9-13-29)35-24-18-32(19-25-35)30-14-10-7-11-15-30/h6-28H,1-5H3
• InChIKey: VTJAZLJUQVUDHF-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.54
LogP ≤ 5	9.43
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,N-bis(4-phenylphenyl)-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of N,N-bis(4-phenylphenyl)-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)aniline (CID 174115756) is N,N-bis(4-phenylphenyl)-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for N,N-bis(4-phenylphenyl)-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for N,N-bis(4-phenylphenyl)-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)aniline is CC(C)C1(C)OB(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2)OC1(C)C.

What is the InChIKey of N,N-bis(4-phenylphenyl)-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is VTJAZLJUQVUDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38BNO2/c1-28(2)38(5)37(3,4)41-39(42-38)33-20-26-36(27-21-33)40(34-22-16-31(17-23-34)29-12-8-6-9-13-29)35-24-18-32(19-25-35)30-14-10-7-11-15-30/h6-28H,1-5H3.

What are the key properties of N,N-bis(4-phenylphenyl)-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)aniline?

N,N-bis(4-phenylphenyl)-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 551.54 g/mol, XLogP of 9.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-phenylphenyl)-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 174115756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).