11-cyclohexyl-4-pyridin-4-yl-8,14-bis(4-pyridin-4-ylphenyl)-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

C51H40BN5 — CID 152997546

About 11-cyclohexyl-4-pyridin-4-yl-8,14-bis(4-pyridin-4-ylphenyl)-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

11-cyclohexyl-4-pyridin-4-yl-8,14-bis(4-pyridin-4-ylphenyl)-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 (PubChem CID 152997546) has the molecular formula C51H40BN5 and a molecular weight of 733.73 g/mol. Its IUPAC name is 11-cyclohexyl-4-pyridin-4-yl-8,14-bis(4-pyridin-4-ylphenyl)-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.

Molecular Properties

• Compound Name: 11-cyclohexyl-4-pyridin-4-yl-8,14-bis(4-pyridin-4-ylphenyl)-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
• PubChem CID: 152997546
• Molecular Formula: C51H40BN5
• Molecular Weight: 733.73 g/mol
• Exact Mass: 733.34
• IUPAC Name: 11-cyclohexyl-4-pyridin-4-yl-8,14-bis(4-pyridin-4-ylphenyl)-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
• SMILES: c1ccc2c(c1)B1c3cc(-c4ccncc4)ccc3N(c3ccc(-c4ccncc4)cc3)c3cc(C4CCCCC4)cc(c31)N2c1ccc(-c2ccncc2)cc1
• InChI: InChI=1S/C51H40BN5/c1-2-6-35(7-3-1)42-33-49-51-50(34-42)57(44-17-12-37(13-18-44)39-22-28-54-29-23-39)48-19-14-41(40-24-30-55-31-25-40)32-46(48)52(51)45-8-4-5-9-47(45)56(49)43-15-10-36(11-16-43)38-20-26-53-27-21-38/h4-5,8-35H,1-3,6-7H2
• InChIKey: UXNDTPZUEDEJKN-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 45.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.73
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-cyclohexyl-4-pyridin-4-yl-8,14-bis(4-pyridin-4-ylphenyl)-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?

The IUPAC name of 11-cyclohexyl-4-pyridin-4-yl-8,14-bis(4-pyridin-4-ylphenyl)-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 (CID 152997546) is 11-cyclohexyl-4-pyridin-4-yl-8,14-bis(4-pyridin-4-ylphenyl)-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.

What is the SMILES notation for 11-cyclohexyl-4-pyridin-4-yl-8,14-bis(4-pyridin-4-ylphenyl)-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?

The canonical SMILES for 11-cyclohexyl-4-pyridin-4-yl-8,14-bis(4-pyridin-4-ylphenyl)-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 is c1ccc2c(c1)B1c3cc(-c4ccncc4)ccc3N(c3ccc(-c4ccncc4)cc3)c3cc(C4CCCCC4)cc(c31)N2c1ccc(-c2ccncc2)cc1.

What is the InChIKey of 11-cyclohexyl-4-pyridin-4-yl-8,14-bis(4-pyridin-4-ylphenyl)-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?

The InChIKey is UXNDTPZUEDEJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40BN5/c1-2-6-35(7-3-1)42-33-49-51-50(34-42)57(44-17-12-37(13-18-44)39-22-28-54-29-23-39)48-19-14-41(40-24-30-55-31-25-40)32-46(48)52(51)45-8-4-5-9-47(45)56(49)43-15-10-36(11-16-43)38-20-26-53-27-21-38/h4-5,8-35H,1-3,6-7H2.

What are the key properties of 11-cyclohexyl-4-pyridin-4-yl-8,14-bis(4-pyridin-4-ylphenyl)-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?

11-cyclohexyl-4-pyridin-4-yl-8,14-bis(4-pyridin-4-ylphenyl)-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 has a molecular weight of 733.73 g/mol, XLogP of 11.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-cyclohexyl-4-pyridin-4-yl-8,14-bis(4-pyridin-4-ylphenyl)-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 is sourced from PubChem (CID 152997546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).