6-methyl-8-(2-methylphenyl)-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-amine

C44H34BN3 — CID 140965919

About 6-methyl-8-(2-methylphenyl)-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-amine

6-methyl-8-(2-methylphenyl)-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-amine (PubChem CID 140965919) has the molecular formula C44H34BN3 and a molecular weight of 615.59 g/mol. Its IUPAC name is 6-methyl-8-(2-methylphenyl)-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-amine.

Molecular Properties

• Compound Name: 6-methyl-8-(2-methylphenyl)-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-amine
• PubChem CID: 140965919
• Molecular Formula: C44H34BN3
• Molecular Weight: 615.59 g/mol
• Exact Mass: 615.28
• IUPAC Name: 6-methyl-8-(2-methylphenyl)-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-amine
• SMILES: Cc1ccccc1N1c2cc(N(c3ccccc3)c3ccccc3)cc3c2B(c2ccccc2N3c2ccccc2)c2cccc(C)c21
• InChI: InChI=1S/C44H34BN3/c1-31-17-12-14-27-39(31)48-42-30-36(46(33-19-6-3-7-20-33)34-21-8-4-9-22-34)29-41-43(42)45(38-26-16-18-32(2)44(38)48)37-25-13-15-28-40(37)47(41)35-23-10-5-11-24-35/h3-30H,1-2H3
• InChIKey: BWVKKMRVNXYSRX-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.59
LogP ≤ 5	9.86
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 6-methyl-8-(2-methylphenyl)-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-amine?

The IUPAC name of 6-methyl-8-(2-methylphenyl)-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-amine (CID 140965919) is 6-methyl-8-(2-methylphenyl)-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-amine.

What is the SMILES notation for 6-methyl-8-(2-methylphenyl)-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-amine?

The canonical SMILES for 6-methyl-8-(2-methylphenyl)-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-amine is Cc1ccccc1N1c2cc(N(c3ccccc3)c3ccccc3)cc3c2B(c2ccccc2N3c2ccccc2)c2cccc(C)c21.

What is the InChIKey of 6-methyl-8-(2-methylphenyl)-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-amine?

The InChIKey is BWVKKMRVNXYSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34BN3/c1-31-17-12-14-27-39(31)48-42-30-36(46(33-19-6-3-7-20-33)34-21-8-4-9-22-34)29-41-43(42)45(38-26-16-18-32(2)44(38)48)37-25-13-15-28-40(37)47(41)35-23-10-5-11-24-35/h3-30H,1-2H3.

What are the key properties of 6-methyl-8-(2-methylphenyl)-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-amine?

6-methyl-8-(2-methylphenyl)-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-amine has a molecular weight of 615.59 g/mol, XLogP of 9.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-8-(2-methylphenyl)-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-amine is sourced from PubChem (CID 140965919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).