6-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;17-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;(20R)-18-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,14,16,18-octaene

C75H56B3N3 — CID 160977691

About 6-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;17-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;(20R)-18-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,14,16,18-octaene

6-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;17-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;(20R)-18-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,14,16,18-octaene (PubChem CID 160977691) has the molecular formula C75H56B3N3 and a molecular weight of 1031.73 g/mol. Its IUPAC name is 6-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;17-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;(20R)-18-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,14,16,18-octaene.

Molecular Properties

• Compound Name: 6-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;17-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;(20R)-18-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,14,16,18-octaene
• PubChem CID: 160977691
• Molecular Formula: C75H56B3N3
• Molecular Weight: 1031.73 g/mol
• Exact Mass: 1031.48
• IUPAC Name: 6-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;17-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;(20R)-18-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,14,16,18-octaene
• SMILES: Cc1ccc2c(c1)B1c3ccccc3-c3cccc(c31)N2c1ccccc1.Cc1cccc2c1-c1cccc3c1B2c1ccccc1N3c1ccccc1.Cc1cccc2c1B1c3ccccc3C3=CC=CC([C@H]13)N2c1ccccc1
• InChI: InChI=1S/C25H18BN.C25H20BN.C25H18BN/c1-17-9-7-14-21-24(17)19-12-8-16-23-25(19)26(21)20-13-5-6-15-22(20)27(23)18-10-3-2-4-11-18;1-17-9-7-15-22-24(17)26-21-14-6-5-12-19(21)20-13-8-16-23(25(20)26)27(22)18-10-3-2-4-11-18;1-17-14-15-23-22(16-17)26-21-12-6-5-10-19(21)20-11-7-13-24(25(20)26)27(23)18-8-3-2-4-9-18/h2-16H,1H3;2-16,23,25H,1H3;2-16H,1H3/t;23?,25-;/m.1./s1
• InChIKey: SZBYMQPKXZYBRX-INISOEQXSA-N
• XLogP: 13.01
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.73
LogP ≤ 5	13.01
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 6-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;17-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;(20R)-18-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,14,16,18-octaene?

The IUPAC name of 6-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;17-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;(20R)-18-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,14,16,18-octaene (CID 160977691) is 6-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;17-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;(20R)-18-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,14,16,18-octaene.

What is the SMILES notation for 6-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;17-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;(20R)-18-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,14,16,18-octaene?

The canonical SMILES for 6-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;17-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;(20R)-18-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,14,16,18-octaene is Cc1ccc2c(c1)B1c3ccccc3-c3cccc(c31)N2c1ccccc1.Cc1cccc2c1-c1cccc3c1B2c1ccccc1N3c1ccccc1.Cc1cccc2c1B1c3ccccc3C3=CC=CC([C@H]13)N2c1ccccc1.

What is the InChIKey of 6-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;17-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;(20R)-18-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,14,16,18-octaene?

The InChIKey is SZBYMQPKXZYBRX-INISOEQXSA-N. The full InChI is InChI=1S/C25H18BN.C25H20BN.C25H18BN/c1-17-9-7-14-21-24(17)19-12-8-16-23-25(19)26(21)20-13-5-6-15-22(20)27(23)18-10-3-2-4-11-18;1-17-9-7-15-22-24(17)26-21-14-6-5-12-19(21)20-13-8-16-23(25(20)26)27(22)18-10-3-2-4-11-18;1-17-14-15-23-22(16-17)26-21-12-6-5-10-19(21)20-11-7-13-24(25(20)26)27(23)18-8-3-2-4-9-18/h2-16H,1H3;2-16,23,25H,1H3;2-16H,1H3/t;23?,25-;/m.1./s1.

What are the key properties of 6-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;17-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;(20R)-18-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,14,16,18-octaene?

6-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;17-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;(20R)-18-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,14,16,18-octaene has a molecular weight of 1031.73 g/mol, XLogP of 13.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;17-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;(20R)-18-methyl-13-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,14,16,18-octaene is sourced from PubChem (CID 160977691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).