10,16-diphenyl-13-(4-phenylphenyl)-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;N,N-diphenyl-13-(3-phenylphenyl)-16-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine;N,N,16-triphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine

C144H98B3N5 — CID 167544687

About 10,16-diphenyl-13-(4-phenylphenyl)-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;N,N-diphenyl-13-(3-phenylphenyl)-16-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine;N,N,16-triphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine

10,16-diphenyl-13-(4-phenylphenyl)-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;N,N-diphenyl-13-(3-phenylphenyl)-16-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine;N,N,16-triphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine (PubChem CID 167544687) has the molecular formula C144H98B3N5 and a molecular weight of 1930.84 g/mol. Its IUPAC name is 10,16-diphenyl-13-(4-phenylphenyl)-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;N,N-diphenyl-13-(3-phenylphenyl)-16-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine;N,N,16-triphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine.

Molecular Properties

• Compound Name: 10,16-diphenyl-13-(4-phenylphenyl)-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;N,N-diphenyl-13-(3-phenylphenyl)-16-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine;N,N,16-triphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine
• PubChem CID: 167544687
• Molecular Formula: C144H98B3N5
• Molecular Weight: 1930.84 g/mol
• Exact Mass: 1929.81
• IUPAC Name: 10,16-diphenyl-13-(4-phenylphenyl)-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;N,N-diphenyl-13-(3-phenylphenyl)-16-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine;N,N,16-triphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine
• SMILES: c1ccc(-c2ccc(-c3ccc4c(c3)N(c3cccc(-c5ccccc5)c3)c3cccc5c3B4c3ccc(N(c4ccccc4)c4ccccc4)cc3-5)cc2)cc1.c1ccc(-c2ccc(N3c4cc(-c5ccccc5)ccc4B4c5ccc(N(c6ccccc6)c6ccccc6)cc5-c5cccc3c54)cc2)cc1.c1ccc(-c2ccc(N3c4cc(-c5ccccc5)ccc4B4c5ccccc5-c5cc(-c6ccccc6)cc3c54)cc2)cc1
• InChI: InChI=1S/C54H37BN2.C48H33BN2.C42H28BN/c1-5-15-38(16-6-1)40-27-29-41(30-28-40)43-31-33-51-53(36-43)57(46-24-13-19-42(35-46)39-17-7-2-8-18-39)52-26-14-25-48-49-37-47(32-34-50(49)55(51)54(48)52)56(44-20-9-3-10-21-44)45-22-11-4-12-23-45;1-5-14-34(15-6-1)36-24-27-40(28-25-36)51-46-23-13-22-42-43-33-41(50(38-18-9-3-10-19-38)39-20-11-4-12-21-39)29-31-44(43)49(48(42)46)45-30-26-37(32-47(45)51)35-16-7-2-8-17-35;1-4-12-29(13-5-1)32-20-23-35(24-21-32)44-40-27-33(30-14-6-2-7-15-30)22-25-39(40)43-38-19-11-10-18-36(38)37-26-34(28-41(44)42(37)43)31-16-8-3-9-17-31/h1-37H;1-33H;1-28H
• InChIKey: BQCYIKHPSQXHLB-UHFFFAOYSA-N
• XLogP: 32.17
• TPSA: 16.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1930.84
LogP ≤ 5	32.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,16-diphenyl-13-(4-phenylphenyl)-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;N,N-diphenyl-13-(3-phenylphenyl)-16-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine;N,N,16-triphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine?

The IUPAC name of 10,16-diphenyl-13-(4-phenylphenyl)-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;N,N-diphenyl-13-(3-phenylphenyl)-16-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine;N,N,16-triphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine (CID 167544687) is 10,16-diphenyl-13-(4-phenylphenyl)-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;N,N-diphenyl-13-(3-phenylphenyl)-16-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine;N,N,16-triphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine.

What is the SMILES notation for 10,16-diphenyl-13-(4-phenylphenyl)-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;N,N-diphenyl-13-(3-phenylphenyl)-16-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine;N,N,16-triphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine?

The canonical SMILES for 10,16-diphenyl-13-(4-phenylphenyl)-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;N,N-diphenyl-13-(3-phenylphenyl)-16-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine;N,N,16-triphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine is c1ccc(-c2ccc(-c3ccc4c(c3)N(c3cccc(-c5ccccc5)c3)c3cccc5c3B4c3ccc(N(c4ccccc4)c4ccccc4)cc3-5)cc2)cc1.c1ccc(-c2ccc(N3c4cc(-c5ccccc5)ccc4B4c5ccc(N(c6ccccc6)c6ccccc6)cc5-c5cccc3c54)cc2)cc1.c1ccc(-c2ccc(N3c4cc(-c5ccccc5)ccc4B4c5ccccc5-c5cc(-c6ccccc6)cc3c54)cc2)cc1.

What is the InChIKey of 10,16-diphenyl-13-(4-phenylphenyl)-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;N,N-diphenyl-13-(3-phenylphenyl)-16-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine;N,N,16-triphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine?

The InChIKey is BQCYIKHPSQXHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37BN2.C48H33BN2.C42H28BN/c1-5-15-38(16-6-1)40-27-29-41(30-28-40)43-31-33-51-53(36-43)57(46-24-13-19-42(35-46)39-17-7-2-8-18-39)52-26-14-25-48-49-37-47(32-34-50(49)55(51)54(48)52)56(44-20-9-3-10-21-44)45-22-11-4-12-23-45;1-5-14-34(15-6-1)36-24-27-40(28-25-36)51-46-23-13-22-42-43-33-41(50(38-18-9-3-10-19-38)39-20-11-4-12-21-39)29-31-44(43)49(48(42)46)45-30-26-37(32-47(45)51)35-16-7-2-8-17-35;1-4-12-29(13-5-1)32-20-23-35(24-21-32)44-40-27-33(30-14-6-2-7-15-30)22-25-39(40)43-38-19-11-10-18-36(38)37-26-34(28-41(44)42(37)43)31-16-8-3-9-17-31/h1-37H;1-33H;1-28H.

What are the key properties of 10,16-diphenyl-13-(4-phenylphenyl)-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;N,N-diphenyl-13-(3-phenylphenyl)-16-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine;N,N,16-triphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine?

10,16-diphenyl-13-(4-phenylphenyl)-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;N,N-diphenyl-13-(3-phenylphenyl)-16-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine;N,N,16-triphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine has a molecular weight of 1930.84 g/mol, XLogP of 32.17, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10,16-diphenyl-13-(4-phenylphenyl)-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;N,N-diphenyl-13-(3-phenylphenyl)-16-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine;N,N,16-triphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-amine is sourced from PubChem (CID 167544687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).