4-phenyl-6-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)-1,3,5-triazine-2-carbonitrile

C34H21BN6 — CID 164931636

About 4-phenyl-6-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)-1,3,5-triazine-2-carbonitrile

4-phenyl-6-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)-1,3,5-triazine-2-carbonitrile (PubChem CID 164931636) has the molecular formula C34H21BN6 and a molecular weight of 524.40 g/mol. Its IUPAC name is 4-phenyl-6-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)-1,3,5-triazine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-phenyl-6-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)-1,3,5-triazine-2-carbonitrile
• PubChem CID: 164931636
• Molecular Formula: C34H21BN6
• Molecular Weight: 524.40 g/mol
• Exact Mass: 524.19
• IUPAC Name: 4-phenyl-6-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)-1,3,5-triazine-2-carbonitrile
• SMILES: N#Cc1nc(-c2ccccc2)nc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cccc2c43)n1
• InChI: InChI=1S/C34H21BN6/c36-22-31-37-33(23-12-3-1-4-13-23)39-34(38-31)41-28-19-10-8-17-26(28)35-25-16-7-9-18-27(25)40(24-14-5-2-6-15-24)29-20-11-21-30(41)32(29)35/h1-21H
• InChIKey: MHCKTESKXOMZBP-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 68.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.40
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-6-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)-1,3,5-triazine-2-carbonitrile?

The IUPAC name of 4-phenyl-6-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)-1,3,5-triazine-2-carbonitrile (CID 164931636) is 4-phenyl-6-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)-1,3,5-triazine-2-carbonitrile.

What is the SMILES notation for 4-phenyl-6-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)-1,3,5-triazine-2-carbonitrile?

The canonical SMILES for 4-phenyl-6-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)-1,3,5-triazine-2-carbonitrile is N#Cc1nc(-c2ccccc2)nc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cccc2c43)n1.

What is the InChIKey of 4-phenyl-6-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)-1,3,5-triazine-2-carbonitrile?

The InChIKey is MHCKTESKXOMZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21BN6/c36-22-31-37-33(23-12-3-1-4-13-23)39-34(38-31)41-28-19-10-8-17-26(28)35-25-16-7-9-18-27(25)40(24-14-5-2-6-15-24)29-20-11-21-30(41)32(29)35/h1-21H.

What are the key properties of 4-phenyl-6-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)-1,3,5-triazine-2-carbonitrile?

4-phenyl-6-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)-1,3,5-triazine-2-carbonitrile has a molecular weight of 524.40 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-6-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)-1,3,5-triazine-2-carbonitrile is sourced from PubChem (CID 164931636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).