14-(2,4-dimethylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-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 170939953

About 14-(2,4-dimethylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-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

14-(2,4-dimethylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-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 170939953) has the molecular formula C48H36BN3 and a molecular weight of 665.65 g/mol. Its IUPAC name is 14-(2,4-dimethylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-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: 14-(2,4-dimethylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-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: 170939953
• Molecular Formula: C48H36BN3
• Molecular Weight: 665.65 g/mol
• Exact Mass: 665.30
• IUPAC Name: 14-(2,4-dimethylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-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(N2c3ccccc3B3c4ccc(N(c5ccccc5)c5cccc6ccccc56)cc4N(c4ccccc4)c4cccc2c43)c(C)c1
• InChI: InChI=1S/C48H36BN3/c1-33-27-30-42(34(2)31-33)52-44-23-12-11-22-40(44)49-41-29-28-38(32-47(41)51(37-19-7-4-8-20-37)45-25-14-26-46(52)48(45)49)50(36-17-5-3-6-18-36)43-24-13-16-35-15-9-10-21-39(35)43/h3-32H,1-2H3
• InChIKey: ISBUAZHJRIXMEA-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 14-(2,4-dimethylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-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 14-(2,4-dimethylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-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 170939953) is 14-(2,4-dimethylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-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 14-(2,4-dimethylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-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 14-(2,4-dimethylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-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(N2c3ccccc3B3c4ccc(N(c5ccccc5)c5cccc6ccccc56)cc4N(c4ccccc4)c4cccc2c43)c(C)c1.

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

What are the key properties of 14-(2,4-dimethylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-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?

14-(2,4-dimethylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-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 14-(2,4-dimethylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-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 170939953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).