11-cyclohexyl-8,14-bis(3-pyridin-3-ylphenyl)-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-nonaene

C46H37BN4 — CID 153497515

About 11-cyclohexyl-8,14-bis(3-pyridin-3-ylphenyl)-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-nonaene

11-cyclohexyl-8,14-bis(3-pyridin-3-ylphenyl)-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-nonaene (PubChem CID 153497515) has the molecular formula C46H37BN4 and a molecular weight of 656.64 g/mol. Its IUPAC name is 11-cyclohexyl-8,14-bis(3-pyridin-3-ylphenyl)-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-nonaene.

Molecular Properties

• Compound Name: 11-cyclohexyl-8,14-bis(3-pyridin-3-ylphenyl)-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-nonaene
• PubChem CID: 153497515
• Molecular Formula: C46H37BN4
• Molecular Weight: 656.64 g/mol
• Exact Mass: 656.31
• IUPAC Name: 11-cyclohexyl-8,14-bis(3-pyridin-3-ylphenyl)-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-nonaene
• SMILES: c1cncc(-c2cccc(N3c4ccccc4B4c5ccccc5N(c5cccc(-c6cccnc6)c5)c5cc(C6CCCCC6)cc3c54)c2)c1
• InChI: InChI=1S/C46H37BN4/c1-2-12-32(13-3-1)37-28-44-46-45(29-37)51(39-19-9-15-34(27-39)36-17-11-25-49-31-36)43-23-7-5-21-41(43)47(46)40-20-4-6-22-42(40)50(44)38-18-8-14-33(26-38)35-16-10-24-48-30-35/h4-11,14-32H,1-3,12-13H2
• InChIKey: OEDOOUGZPIAVAZ-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.64
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-cyclohexyl-8,14-bis(3-pyridin-3-ylphenyl)-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-nonaene?

The IUPAC name of 11-cyclohexyl-8,14-bis(3-pyridin-3-ylphenyl)-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-nonaene (CID 153497515) is 11-cyclohexyl-8,14-bis(3-pyridin-3-ylphenyl)-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-nonaene.

What is the SMILES notation for 11-cyclohexyl-8,14-bis(3-pyridin-3-ylphenyl)-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-nonaene?

The canonical SMILES for 11-cyclohexyl-8,14-bis(3-pyridin-3-ylphenyl)-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-nonaene is c1cncc(-c2cccc(N3c4ccccc4B4c5ccccc5N(c5cccc(-c6cccnc6)c5)c5cc(C6CCCCC6)cc3c54)c2)c1.

What is the InChIKey of 11-cyclohexyl-8,14-bis(3-pyridin-3-ylphenyl)-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-nonaene?

The InChIKey is OEDOOUGZPIAVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37BN4/c1-2-12-32(13-3-1)37-28-44-46-45(29-37)51(39-19-9-15-34(27-39)36-17-11-25-49-31-36)43-23-7-5-21-41(43)47(46)40-20-4-6-22-42(40)50(44)38-18-8-14-33(26-38)35-16-10-24-48-30-35/h4-11,14-32H,1-3,12-13H2.

What are the key properties of 11-cyclohexyl-8,14-bis(3-pyridin-3-ylphenyl)-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-nonaene?

11-cyclohexyl-8,14-bis(3-pyridin-3-ylphenyl)-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-nonaene has a molecular weight of 656.64 g/mol, XLogP of 9.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-cyclohexyl-8,14-bis(3-pyridin-3-ylphenyl)-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-nonaene is sourced from PubChem (CID 153497515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).