11-cyclohexyl-8-phenyl-14-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

C47H47BN2 — CID 153497395

About 11-cyclohexyl-8-phenyl-14-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

11-cyclohexyl-8-phenyl-14-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 153497395) has the molecular formula C47H47BN2 and a molecular weight of 650.72 g/mol. Its IUPAC name is 11-cyclohexyl-8-phenyl-14-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 11-cyclohexyl-8-phenyl-14-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
• PubChem CID: 153497395
• Molecular Formula: C47H47BN2
• Molecular Weight: 650.72 g/mol
• Exact Mass: 650.38
• IUPAC Name: 11-cyclohexyl-8-phenyl-14-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
• SMILES: c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccc(C56CCC7CC(CC(C7)C5)C6)cc4)c4cc(C5CCCCC5)cc2c43)cc1
• InChI: InChI=1S/C47H47BN2/c1-3-11-35(12-4-1)36-28-44-46-45(29-36)50(39-21-19-37(20-22-39)47-24-23-32-25-33(30-47)27-34(26-32)31-47)43-18-10-8-16-41(43)48(46)40-15-7-9-17-42(40)49(44)38-13-5-2-6-14-38/h2,5-10,13-22,28-29,32-35H,1,3-4,11-12,23-27,30-31H2
• InChIKey: QEPVBGYIRZPMQT-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.72
LogP ≤ 5	10.67
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 11-cyclohexyl-8-phenyl-14-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 11-cyclohexyl-8-phenyl-14-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 153497395) is 11-cyclohexyl-8-phenyl-14-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 11-cyclohexyl-8-phenyl-14-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 11-cyclohexyl-8-phenyl-14-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccc(C56CCC7CC(CC(C7)C5)C6)cc4)c4cc(C5CCCCC5)cc2c43)cc1.

What is the InChIKey of 11-cyclohexyl-8-phenyl-14-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The InChIKey is QEPVBGYIRZPMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47BN2/c1-3-11-35(12-4-1)36-28-44-46-45(29-36)50(39-21-19-37(20-22-39)47-24-23-32-25-33(30-47)27-34(26-32)31-47)43-18-10-8-16-41(43)48(46)40-15-7-9-17-42(40)49(44)38-13-5-2-6-14-38/h2,5-10,13-22,28-29,32-35H,1,3-4,11-12,23-27,30-31H2.

What are the key properties of 11-cyclohexyl-8-phenyl-14-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

11-cyclohexyl-8-phenyl-14-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 650.72 g/mol, XLogP of 10.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-cyclohexyl-8-phenyl-14-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 153497395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).