N-[4-(9-phenyl-6,7-dihydrocarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C48H43BN2O2 — CID 156721201

About N-[4-(9-phenyl-6,7-dihydrocarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

N-[4-(9-phenyl-6,7-dihydrocarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 156721201) has the molecular formula C48H43BN2O2 and a molecular weight of 690.70 g/mol. Its IUPAC name is N-[4-(9-phenyl-6,7-dihydrocarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: N-[4-(9-phenyl-6,7-dihydrocarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 156721201
• Molecular Formula: C48H43BN2O2
• Molecular Weight: 690.70 g/mol
• Exact Mass: 690.34
• IUPAC Name: N-[4-(9-phenyl-6,7-dihydrocarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: CC1(C)OB(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4c(n5-c5ccccc5)=CCCC=4)cc3)cc2)OC1(C)C
• InChI: InChI=1S/C48H43BN2O2/c1-47(2)48(3,4)53-49(52-47)38-24-30-42(31-25-38)50(40-26-19-35(20-27-40)34-13-7-5-8-14-34)41-28-21-36(22-29-41)37-23-32-46-44(33-37)43-17-11-12-18-45(43)51(46)39-15-9-6-10-16-39/h5-10,13-33H,11-12H2,1-4H3
• InChIKey: PULBMIJJNNDWDZ-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 26.63 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.70
LogP ≤ 5	10.09
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-(9-phenyl-6,7-dihydrocarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of N-[4-(9-phenyl-6,7-dihydrocarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 156721201) is N-[4-(9-phenyl-6,7-dihydrocarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for N-[4-(9-phenyl-6,7-dihydrocarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for N-[4-(9-phenyl-6,7-dihydrocarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4c(n5-c5ccccc5)=CCCC=4)cc3)cc2)OC1(C)C.

What is the InChIKey of N-[4-(9-phenyl-6,7-dihydrocarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is PULBMIJJNNDWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43BN2O2/c1-47(2)48(3,4)53-49(52-47)38-24-30-42(31-25-38)50(40-26-19-35(20-27-40)34-13-7-5-8-14-34)41-28-21-36(22-29-41)37-23-32-46-44(33-37)43-17-11-12-18-45(43)51(46)39-15-9-6-10-16-39/h5-10,13-33H,11-12H2,1-4H3.

What are the key properties of N-[4-(9-phenyl-6,7-dihydrocarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

N-[4-(9-phenyl-6,7-dihydrocarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 690.70 g/mol, XLogP of 10.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(9-phenyl-6,7-dihydrocarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 156721201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).