4,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;5,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;6,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene

C114H76B4N4 — CID 160593076

About 4,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;5,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;6,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene

4,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;5,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;6,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene (PubChem CID 160593076) has the molecular formula C114H76B4N4 and a molecular weight of 1545.14 g/mol. Its IUPAC name is 4,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;5,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;6,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene.

Molecular Properties

• Compound Name: 4,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;5,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;6,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
• PubChem CID: 160593076
• Molecular Formula: C114H76B4N4
• Molecular Weight: 1545.14 g/mol
• Exact Mass: 1544.64
• IUPAC Name: 4,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;5,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;6,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
• SMILES: c1ccc(B2c3ccccc3-n3c4cc(-c5ccccc5)ccc4c4cccc2c43)cc1.c1ccc(B2c3ccccc3-n3c4ccc(-c5ccccc5)cc4c4cccc2c43)cc1.c1ccc(B2c3ccccc3-n3c4cccc(-c5ccccc5)c4c4cccc2c43)cc1.c1ccc(B2c3ccccc3-n3c4ccccc4c4cccc2c43)cc1
• InChI: InChI=1S/3C30H20BN.C24H16BN/c1-3-11-21(12-4-1)23-15-10-20-28-29(23)24-16-9-18-26-30(24)32(28)27-19-8-7-17-25(27)31(26)22-13-5-2-6-14-22;1-3-10-21(11-4-1)22-18-19-24-25-14-9-16-27-30(25)32(29(24)20-22)28-17-8-7-15-26(28)31(27)23-12-5-2-6-13-23;1-3-10-21(11-4-1)22-18-19-28-25(20-22)24-14-9-16-27-30(24)32(28)29-17-8-7-15-26(29)31(27)23-12-5-2-6-13-23;1-2-9-17(10-3-1)25-20-13-5-7-16-23(20)26-22-15-6-4-11-18(22)19-12-8-14-21(25)24(19)26/h3*1-20H;1-16H
• InChIKey: RDGWUUBREGHGLR-UHFFFAOYSA-N
• XLogP: 19.45
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1545.14
LogP ≤ 5	19.45
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 4,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;5,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;6,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?

The IUPAC name of 4,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;5,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;6,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene (CID 160593076) is 4,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;5,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;6,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene.

What is the SMILES notation for 4,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;5,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;6,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?

The canonical SMILES for 4,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;5,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;6,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene is c1ccc(B2c3ccccc3-n3c4cc(-c5ccccc5)ccc4c4cccc2c43)cc1.c1ccc(B2c3ccccc3-n3c4ccc(-c5ccccc5)cc4c4cccc2c43)cc1.c1ccc(B2c3ccccc3-n3c4cccc(-c5ccccc5)c4c4cccc2c43)cc1.c1ccc(B2c3ccccc3-n3c4ccccc4c4cccc2c43)cc1.

What is the InChIKey of 4,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;5,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;6,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?

The InChIKey is RDGWUUBREGHGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C30H20BN.C24H16BN/c1-3-11-21(12-4-1)23-15-10-20-28-29(23)24-16-9-18-26-30(24)32(28)27-19-8-7-17-25(27)31(26)22-13-5-2-6-14-22;1-3-10-21(11-4-1)22-18-19-24-25-14-9-16-27-30(25)32(29(24)20-22)28-17-8-7-15-26(28)31(27)23-12-5-2-6-13-23;1-3-10-21(11-4-1)22-18-19-28-25(20-22)24-14-9-16-27-30(24)32(28)29-17-8-7-15-26(29)31(27)23-12-5-2-6-13-23;1-2-9-17(10-3-1)25-20-13-5-7-16-23(20)26-22-15-6-4-11-18(22)19-12-8-14-21(25)24(19)26/h3*1-20H;1-16H.

What are the key properties of 4,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;5,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;6,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?

4,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;5,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;6,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene has a molecular weight of 1545.14 g/mol, XLogP of 19.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;5,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;6,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene is sourced from PubChem (CID 160593076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).