3-bis(4-phenylphenyl)boranyl-N-naphthalen-1-yl-N-phenylbenzo[l]pyren-8-amine

C60H40BN — CID 140718772

About 3-bis(4-phenylphenyl)boranyl-N-naphthalen-1-yl-N-phenylbenzo[l]pyren-8-amine

3-bis(4-phenylphenyl)boranyl-N-naphthalen-1-yl-N-phenylbenzo[l]pyren-8-amine (PubChem CID 140718772) has the molecular formula C60H40BN and a molecular weight of 785.80 g/mol. Its IUPAC name is 3-bis(4-phenylphenyl)boranyl-N-naphthalen-1-yl-N-phenylbenzo[l]pyren-8-amine.

Molecular Properties

• Compound Name: 3-bis(4-phenylphenyl)boranyl-N-naphthalen-1-yl-N-phenylbenzo[l]pyren-8-amine
• PubChem CID: 140718772
• Molecular Formula: C60H40BN
• Molecular Weight: 785.80 g/mol
• Exact Mass: 785.33
• IUPAC Name: 3-bis(4-phenylphenyl)boranyl-N-naphthalen-1-yl-N-phenylbenzo[l]pyren-8-amine
• SMILES: c1ccc(-c2ccc(B(c3ccc(-c4ccccc4)cc3)c3ccc4c5ccccc5c5c(N(c6ccccc6)c6cccc7ccccc67)ccc6ccc3c4c65)cc2)cc1
• InChI: InChI=1S/C60H40BN/c1-4-15-41(16-5-1)43-27-33-47(34-28-43)61(48-35-29-44(30-36-48)42-17-6-2-7-18-42)55-39-38-53-51-24-12-13-25-52(51)60-57(40-32-46-31-37-54(55)59(53)58(46)60)62(49-21-8-3-9-22-49)56-26-14-20-45-19-10-11-23-50(45)56/h1-40H
• InChIKey: PSWFPFWCLXEPRD-UHFFFAOYSA-N
• XLogP: 14.21
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.80
LogP ≤ 5	14.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bis(4-phenylphenyl)boranyl-N-naphthalen-1-yl-N-phenylbenzo[l]pyren-8-amine?

The IUPAC name of 3-bis(4-phenylphenyl)boranyl-N-naphthalen-1-yl-N-phenylbenzo[l]pyren-8-amine (CID 140718772) is 3-bis(4-phenylphenyl)boranyl-N-naphthalen-1-yl-N-phenylbenzo[l]pyren-8-amine.

What is the SMILES notation for 3-bis(4-phenylphenyl)boranyl-N-naphthalen-1-yl-N-phenylbenzo[l]pyren-8-amine?

The canonical SMILES for 3-bis(4-phenylphenyl)boranyl-N-naphthalen-1-yl-N-phenylbenzo[l]pyren-8-amine is c1ccc(-c2ccc(B(c3ccc(-c4ccccc4)cc3)c3ccc4c5ccccc5c5c(N(c6ccccc6)c6cccc7ccccc67)ccc6ccc3c4c65)cc2)cc1.

What is the InChIKey of 3-bis(4-phenylphenyl)boranyl-N-naphthalen-1-yl-N-phenylbenzo[l]pyren-8-amine?

The InChIKey is PSWFPFWCLXEPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40BN/c1-4-15-41(16-5-1)43-27-33-47(34-28-43)61(48-35-29-44(30-36-48)42-17-6-2-7-18-42)55-39-38-53-51-24-12-13-25-52(51)60-57(40-32-46-31-37-54(55)59(53)58(46)60)62(49-21-8-3-9-22-49)56-26-14-20-45-19-10-11-23-50(45)56/h1-40H.

What are the key properties of 3-bis(4-phenylphenyl)boranyl-N-naphthalen-1-yl-N-phenylbenzo[l]pyren-8-amine?

3-bis(4-phenylphenyl)boranyl-N-naphthalen-1-yl-N-phenylbenzo[l]pyren-8-amine has a molecular weight of 785.80 g/mol, XLogP of 14.21, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bis(4-phenylphenyl)boranyl-N-naphthalen-1-yl-N-phenylbenzo[l]pyren-8-amine is sourced from PubChem (CID 140718772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).