N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine

C48H36BN3 — CID 157394491

About N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine

N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine (PubChem CID 157394491) has the molecular formula C48H36BN3 and a molecular weight of 665.65 g/mol. Its IUPAC name is N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine.

Molecular Properties

• Compound Name: N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine
• PubChem CID: 157394491
• Molecular Formula: C48H36BN3
• Molecular Weight: 665.65 g/mol
• Exact Mass: 665.30
• IUPAC Name: N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2ccccc2N4c2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C48H36BN3/c1-33-19-24-38(25-20-33)50(39-26-21-34(2)22-27-39)41-29-30-43-47(32-41)51(37-13-4-3-5-14-37)45-17-10-18-46-48(45)49(43)42-15-8-9-16-44(42)52(46)40-28-23-35-11-6-7-12-36(35)31-40/h3-32H,1-2H3
• InChIKey: UFSZXVZSZJDPDN-UHFFFAOYSA-N
• XLogP: 11.01
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.65
LogP ≤ 5	11.01
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-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine?

The IUPAC name of N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine (CID 157394491) is N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine.

What is the SMILES notation for N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine?

The canonical SMILES for N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine is Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2ccccc2N4c2ccc3ccccc3c2)cc1.

What is the InChIKey of N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine?

The InChIKey is UFSZXVZSZJDPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36BN3/c1-33-19-24-38(25-20-33)50(39-26-21-34(2)22-27-39)41-29-30-43-47(32-41)51(37-13-4-3-5-14-37)45-17-10-18-46-48(45)49(43)42-15-8-9-16-44(42)52(46)40-28-23-35-11-6-7-12-36(35)31-40/h3-32H,1-2H3.

What are the key properties of N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine?

N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine has a molecular weight of 665.65 g/mol, XLogP of 11.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine is sourced from PubChem (CID 157394491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).