14-cyclohexa-1,3-dien-1-yl-4-phenyl-8-(4-phenylphenyl)-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-nonaene

C42H31BN2 — CID 163710189

About 14-cyclohexa-1,3-dien-1-yl-4-phenyl-8-(4-phenylphenyl)-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-nonaene

14-cyclohexa-1,3-dien-1-yl-4-phenyl-8-(4-phenylphenyl)-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-nonaene (PubChem CID 163710189) has the molecular formula C42H31BN2 and a molecular weight of 574.54 g/mol. Its IUPAC name is 14-cyclohexa-1,3-dien-1-yl-4-phenyl-8-(4-phenylphenyl)-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-nonaene.

Molecular Properties

• Compound Name: 14-cyclohexa-1,3-dien-1-yl-4-phenyl-8-(4-phenylphenyl)-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-nonaene
• PubChem CID: 163710189
• Molecular Formula: C42H31BN2
• Molecular Weight: 574.54 g/mol
• Exact Mass: 574.26
• IUPAC Name: 14-cyclohexa-1,3-dien-1-yl-4-phenyl-8-(4-phenylphenyl)-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-nonaene
• SMILES: C1=CCCC(N2c3ccccc3B3c4cc(-c5ccccc5)ccc4N(c4ccc(-c5ccccc5)cc4)c4cccc2c43)=C1
• InChI: InChI=1S/C42H31BN2/c1-4-13-30(14-5-1)32-23-26-35(27-24-32)45-39-28-25-33(31-15-6-2-7-16-31)29-37(39)43-36-19-10-11-20-38(36)44(34-17-8-3-9-18-34)40-21-12-22-41(45)42(40)43/h1-8,10-17,19-29H,9,18H2
• InChIKey: KINRKYUWOPOHGT-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.54
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-cyclohexa-1,3-dien-1-yl-4-phenyl-8-(4-phenylphenyl)-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-nonaene?

The IUPAC name of 14-cyclohexa-1,3-dien-1-yl-4-phenyl-8-(4-phenylphenyl)-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-nonaene (CID 163710189) is 14-cyclohexa-1,3-dien-1-yl-4-phenyl-8-(4-phenylphenyl)-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-nonaene.

What is the SMILES notation for 14-cyclohexa-1,3-dien-1-yl-4-phenyl-8-(4-phenylphenyl)-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-nonaene?

The canonical SMILES for 14-cyclohexa-1,3-dien-1-yl-4-phenyl-8-(4-phenylphenyl)-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-nonaene is C1=CCCC(N2c3ccccc3B3c4cc(-c5ccccc5)ccc4N(c4ccc(-c5ccccc5)cc4)c4cccc2c43)=C1.

What is the InChIKey of 14-cyclohexa-1,3-dien-1-yl-4-phenyl-8-(4-phenylphenyl)-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-nonaene?

The InChIKey is KINRKYUWOPOHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31BN2/c1-4-13-30(14-5-1)32-23-26-35(27-24-32)45-39-28-25-33(31-15-6-2-7-16-31)29-37(39)43-36-19-10-11-20-38(36)44(34-17-8-3-9-18-34)40-21-12-22-41(45)42(40)43/h1-8,10-17,19-29H,9,18H2.

What are the key properties of 14-cyclohexa-1,3-dien-1-yl-4-phenyl-8-(4-phenylphenyl)-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-nonaene?

14-cyclohexa-1,3-dien-1-yl-4-phenyl-8-(4-phenylphenyl)-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-nonaene has a molecular weight of 574.54 g/mol, XLogP of 9.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-cyclohexa-1,3-dien-1-yl-4-phenyl-8-(4-phenylphenyl)-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-nonaene is sourced from PubChem (CID 163710189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).