13-(4-tert-butyl-2-phenylphenyl)-N-phenyl-N-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine

C52H41BN2 — CID 174008651

About 13-(4-tert-butyl-2-phenylphenyl)-N-phenyl-N-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine

13-(4-tert-butyl-2-phenylphenyl)-N-phenyl-N-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine (PubChem CID 174008651) has the molecular formula C52H41BN2 and a molecular weight of 704.73 g/mol. Its IUPAC name is 13-(4-tert-butyl-2-phenylphenyl)-N-phenyl-N-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine.

Molecular Properties

• Compound Name: 13-(4-tert-butyl-2-phenylphenyl)-N-phenyl-N-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine
• PubChem CID: 174008651
• Molecular Formula: C52H41BN2
• Molecular Weight: 704.73 g/mol
• Exact Mass: 704.34
• IUPAC Name: 13-(4-tert-butyl-2-phenylphenyl)-N-phenyl-N-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine
• SMILES: CC(C)(C)c1ccc(N2c3ccccc3B3c4ccccc4-c4ccc(N(c5ccccc5)c5cccc(-c6ccccc6)c5)c2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C52H41BN2/c1-52(2,3)39-30-32-47(44(35-39)37-20-9-5-10-21-37)55-48-29-16-15-28-46(48)53-45-27-14-13-26-42(45)43-31-33-49(51(55)50(43)53)54(40-23-11-6-12-24-40)41-25-17-22-38(34-41)36-18-7-4-8-19-36/h4-35H,1-3H3
• InChIKey: ZJBAQTKFNKSBFF-UHFFFAOYSA-N
• XLogP: 12.07
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.73
LogP ≤ 5	12.07
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 13-(4-tert-butyl-2-phenylphenyl)-N-phenyl-N-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine?

The IUPAC name of 13-(4-tert-butyl-2-phenylphenyl)-N-phenyl-N-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine (CID 174008651) is 13-(4-tert-butyl-2-phenylphenyl)-N-phenyl-N-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine.

What is the SMILES notation for 13-(4-tert-butyl-2-phenylphenyl)-N-phenyl-N-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine?

The canonical SMILES for 13-(4-tert-butyl-2-phenylphenyl)-N-phenyl-N-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine is CC(C)(C)c1ccc(N2c3ccccc3B3c4ccccc4-c4ccc(N(c5ccccc5)c5cccc(-c6ccccc6)c5)c2c43)c(-c2ccccc2)c1.

What is the InChIKey of 13-(4-tert-butyl-2-phenylphenyl)-N-phenyl-N-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine?

The InChIKey is ZJBAQTKFNKSBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H41BN2/c1-52(2,3)39-30-32-47(44(35-39)37-20-9-5-10-21-37)55-48-29-16-15-28-46(48)53-45-27-14-13-26-42(45)43-31-33-49(51(55)50(43)53)54(40-23-11-6-12-24-40)41-25-17-22-38(34-41)36-18-7-4-8-19-36/h4-35H,1-3H3.

What are the key properties of 13-(4-tert-butyl-2-phenylphenyl)-N-phenyl-N-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine?

13-(4-tert-butyl-2-phenylphenyl)-N-phenyl-N-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine has a molecular weight of 704.73 g/mol, XLogP of 12.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-tert-butyl-2-phenylphenyl)-N-phenyl-N-(3-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-11-amine is sourced from PubChem (CID 174008651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).