5-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylbenzonitrile

C31H19BN2O — CID 177263506

About 5-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylbenzonitrile

5-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylbenzonitrile (PubChem CID 177263506) has the molecular formula C31H19BN2O and a molecular weight of 446.32 g/mol. Its IUPAC name is 5-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylbenzonitrile.

Molecular Properties

• Compound Name: 5-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylbenzonitrile
• PubChem CID: 177263506
• Molecular Formula: C31H19BN2O
• Molecular Weight: 446.32 g/mol
• Exact Mass: 446.16
• IUPAC Name: 5-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylbenzonitrile
• SMILES: N#Cc1cc(N2c3ccccc3B3c4ccccc4Oc4cccc2c43)ccc1-c1ccccc1
• InChI: InChI=1S/C31H19BN2O/c33-20-22-19-23(17-18-24(22)21-9-2-1-3-10-21)34-27-13-6-4-11-25(27)32-26-12-5-7-15-29(26)35-30-16-8-14-28(34)31(30)32/h1-19H
• InChIKey: FQHFPQSRUCNFSY-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 36.26 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.32
LogP ≤ 5	5.63
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 5-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylbenzonitrile?

The IUPAC name of 5-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylbenzonitrile (CID 177263506) is 5-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylbenzonitrile.

What is the SMILES notation for 5-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylbenzonitrile?

The canonical SMILES for 5-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylbenzonitrile is N#Cc1cc(N2c3ccccc3B3c4ccccc4Oc4cccc2c43)ccc1-c1ccccc1.

What is the InChIKey of 5-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylbenzonitrile?

The InChIKey is FQHFPQSRUCNFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19BN2O/c33-20-22-19-23(17-18-24(22)21-9-2-1-3-10-21)34-27-13-6-4-11-25(27)32-26-12-5-7-15-29(26)35-30-16-8-14-28(34)31(30)32/h1-19H.

What are the key properties of 5-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylbenzonitrile?

5-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylbenzonitrile has a molecular weight of 446.32 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylbenzonitrile is sourced from PubChem (CID 177263506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).