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

C48H33BN2 — CID 164930430

About 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

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 164930430) has the molecular formula C48H33BN2 and a molecular weight of 648.62 g/mol. Its IUPAC name is 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: 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: 164930430
• Molecular Formula: C48H33BN2
• Molecular Weight: 648.62 g/mol
• Exact Mass: 648.27
• IUPAC Name: 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(N3c4cc(-c5ccccc5)ccc4B4c5ccc(N(c6ccccc6)c6ccccc6)cc5-c5cccc3c54)cc2)cc1
• InChI: InChI=1S/C48H33BN2/c1-5-14-34(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/h1-33H
• InChIKey: HNLNMMUELKGQBV-UHFFFAOYSA-N
• XLogP: 10.77
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.62
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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 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 164930430) is 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 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 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(N3c4cc(-c5ccccc5)ccc4B4c5ccc(N(c6ccccc6)c6ccccc6)cc5-c5cccc3c54)cc2)cc1.

What is the InChIKey of 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 HNLNMMUELKGQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33BN2/c1-5-14-34(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/h1-33H.

What are the key properties of 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?

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 648.62 g/mol, XLogP of 10.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 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 164930430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).