13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-17-carbonitrile;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-18-carbonitrile

C50H30B2N4 — CID 159070535

About 13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-17-carbonitrile;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-18-carbonitrile

13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-17-carbonitrile;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-18-carbonitrile (PubChem CID 159070535) has the molecular formula C50H30B2N4 and a molecular weight of 708.44 g/mol. Its IUPAC name is 13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-17-carbonitrile;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-18-carbonitrile.

Molecular Properties

• Compound Name: 13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-17-carbonitrile;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-18-carbonitrile
• PubChem CID: 159070535
• Molecular Formula: C50H30B2N4
• Molecular Weight: 708.44 g/mol
• Exact Mass: 708.27
• IUPAC Name: 13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-17-carbonitrile;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-18-carbonitrile
• SMILES: N#Cc1ccc2c(c1)-n1c3ccccc3c3cccc(c31)B2c1ccccc1.N#Cc1cccc2c1-n1c3ccccc3c3cccc(c31)B2c1ccccc1
• InChI: InChI=1S/2C25H15BN2/c27-16-17-8-6-13-21-24(17)28-23-15-5-4-11-19(23)20-12-7-14-22(25(20)28)26(21)18-9-2-1-3-10-18;27-16-17-13-14-21-24(15-17)28-23-12-5-4-9-19(23)20-10-6-11-22(25(20)28)26(21)18-7-2-1-3-8-18/h2*1-15H
• InChIKey: JZPBBHRKIFWVJU-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 57.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.44
LogP ≤ 5	6.97
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 13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-17-carbonitrile;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-18-carbonitrile?

The IUPAC name of 13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-17-carbonitrile;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-18-carbonitrile (CID 159070535) is 13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-17-carbonitrile;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-18-carbonitrile.

What is the SMILES notation for 13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-17-carbonitrile;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-18-carbonitrile?

The canonical SMILES for 13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-17-carbonitrile;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-18-carbonitrile is N#Cc1ccc2c(c1)-n1c3ccccc3c3cccc(c31)B2c1ccccc1.N#Cc1cccc2c1-n1c3ccccc3c3cccc(c31)B2c1ccccc1.

What is the InChIKey of 13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-17-carbonitrile;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-18-carbonitrile?

The InChIKey is JZPBBHRKIFWVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H15BN2/c27-16-17-8-6-13-21-24(17)28-23-15-5-4-11-19(23)20-12-7-14-22(25(20)28)26(21)18-9-2-1-3-10-18;27-16-17-13-14-21-24(15-17)28-23-12-5-4-9-19(23)20-10-6-11-22(25(20)28)26(21)18-7-2-1-3-8-18/h2*1-15H.

What are the key properties of 13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-17-carbonitrile;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-18-carbonitrile?

13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-17-carbonitrile;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-18-carbonitrile has a molecular weight of 708.44 g/mol, XLogP of 6.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-17-carbonitrile;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-18-carbonitrile is sourced from PubChem (CID 159070535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).