11-tert-butyl-8,14-bis(3,5-dimethylphenyl)-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-nonaene-4-carbonitrile

C39H36BN3 — CID 156690569

About 11-tert-butyl-8,14-bis(3,5-dimethylphenyl)-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-nonaene-4-carbonitrile

11-tert-butyl-8,14-bis(3,5-dimethylphenyl)-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-nonaene-4-carbonitrile (PubChem CID 156690569) has the molecular formula C39H36BN3 and a molecular weight of 557.55 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis(3,5-dimethylphenyl)-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-nonaene-4-carbonitrile.

Molecular Properties

• Compound Name: 11-tert-butyl-8,14-bis(3,5-dimethylphenyl)-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-nonaene-4-carbonitrile
• PubChem CID: 156690569
• Molecular Formula: C39H36BN3
• Molecular Weight: 557.55 g/mol
• Exact Mass: 557.30
• IUPAC Name: 11-tert-butyl-8,14-bis(3,5-dimethylphenyl)-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-nonaene-4-carbonitrile
• SMILES: Cc1cc(C)cc(N2c3ccccc3B3c4cc(C#N)ccc4N(c4cc(C)cc(C)c4)c4cc(C(C)(C)C)cc2c43)c1
• InChI: InChI=1S/C39H36BN3/c1-24-14-25(2)17-30(16-24)42-34-11-9-8-10-32(34)40-33-20-28(23-41)12-13-35(33)43(31-18-26(3)15-27(4)19-31)37-22-29(39(5,6)7)21-36(42)38(37)40/h8-22H,1-7H3
• InChIKey: VPOAETXDKGDWDC-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 30.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.55
LogP ≤ 5	8.17
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 11-tert-butyl-8,14-bis(3,5-dimethylphenyl)-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-nonaene-4-carbonitrile?

The IUPAC name of 11-tert-butyl-8,14-bis(3,5-dimethylphenyl)-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-nonaene-4-carbonitrile (CID 156690569) is 11-tert-butyl-8,14-bis(3,5-dimethylphenyl)-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-nonaene-4-carbonitrile.

What is the SMILES notation for 11-tert-butyl-8,14-bis(3,5-dimethylphenyl)-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-nonaene-4-carbonitrile?

The canonical SMILES for 11-tert-butyl-8,14-bis(3,5-dimethylphenyl)-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-nonaene-4-carbonitrile is Cc1cc(C)cc(N2c3ccccc3B3c4cc(C#N)ccc4N(c4cc(C)cc(C)c4)c4cc(C(C)(C)C)cc2c43)c1.

What is the InChIKey of 11-tert-butyl-8,14-bis(3,5-dimethylphenyl)-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-nonaene-4-carbonitrile?

The InChIKey is VPOAETXDKGDWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36BN3/c1-24-14-25(2)17-30(16-24)42-34-11-9-8-10-32(34)40-33-20-28(23-41)12-13-35(33)43(31-18-26(3)15-27(4)19-31)37-22-29(39(5,6)7)21-36(42)38(37)40/h8-22H,1-7H3.

What are the key properties of 11-tert-butyl-8,14-bis(3,5-dimethylphenyl)-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-nonaene-4-carbonitrile?

11-tert-butyl-8,14-bis(3,5-dimethylphenyl)-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-nonaene-4-carbonitrile has a molecular weight of 557.55 g/mol, XLogP of 8.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis(3,5-dimethylphenyl)-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-nonaene-4-carbonitrile is sourced from PubChem (CID 156690569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).