N,N-bis(3-phenylphenyl)-5,17-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine

C66H62BN3 — CID 158133861

About N,N-bis(3-phenylphenyl)-5,17-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine

N,N-bis(3-phenylphenyl)-5,17-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine (PubChem CID 158133861) has the molecular formula C66H62BN3 and a molecular weight of 908.06 g/mol. Its IUPAC name is N,N-bis(3-phenylphenyl)-5,17-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine.

Molecular Properties

• Compound Name: N,N-bis(3-phenylphenyl)-5,17-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
• PubChem CID: 158133861
• Molecular Formula: C66H62BN3
• Molecular Weight: 908.06 g/mol
• Exact Mass: 907.50
• IUPAC Name: N,N-bis(3-phenylphenyl)-5,17-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
• SMILES: CC(C)c1ccc(N2c3cc(C(C)C)ccc3B3c4ccc(C(C)C)cc4N(c4ccc(C(C)C)cc4)c4cc(N(c5cccc(-c6ccccc6)c5)c5cccc(-c6ccccc6)c5)cc2c43)cc1
• InChI: InChI=1S/C66H62BN3/c1-43(2)47-25-31-55(32-26-47)69-62-39-51(45(5)6)29-35-60(62)67-61-36-30-52(46(7)8)40-63(61)70(56-33-27-48(28-34-56)44(3)4)65-42-59(41-64(69)66(65)67)68(57-23-15-21-53(37-57)49-17-11-9-12-18-49)58-24-16-22-54(38-58)50-19-13-10-14-20-50/h9-46H,1-8H3
• InChIKey: WHNJAEBHENRYEN-UHFFFAOYSA-N
• XLogP: 17.07
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.06
LogP ≤ 5	17.07
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 N,N-bis(3-phenylphenyl)-5,17-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

The IUPAC name of N,N-bis(3-phenylphenyl)-5,17-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine (CID 158133861) is N,N-bis(3-phenylphenyl)-5,17-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine.

What is the SMILES notation for N,N-bis(3-phenylphenyl)-5,17-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

The canonical SMILES for N,N-bis(3-phenylphenyl)-5,17-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine is CC(C)c1ccc(N2c3cc(C(C)C)ccc3B3c4ccc(C(C)C)cc4N(c4ccc(C(C)C)cc4)c4cc(N(c5cccc(-c6ccccc6)c5)c5cccc(-c6ccccc6)c5)cc2c43)cc1.

What is the InChIKey of N,N-bis(3-phenylphenyl)-5,17-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

The InChIKey is WHNJAEBHENRYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H62BN3/c1-43(2)47-25-31-55(32-26-47)69-62-39-51(45(5)6)29-35-60(62)67-61-36-30-52(46(7)8)40-63(61)70(56-33-27-48(28-34-56)44(3)4)65-42-59(41-64(69)66(65)67)68(57-23-15-21-53(37-57)49-17-11-9-12-18-49)58-24-16-22-54(38-58)50-19-13-10-14-20-50/h9-46H,1-8H3.

What are the key properties of N,N-bis(3-phenylphenyl)-5,17-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

N,N-bis(3-phenylphenyl)-5,17-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine has a molecular weight of 908.06 g/mol, XLogP of 17.07, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(3-phenylphenyl)-5,17-di(propan-2-yl)-8,14-bis(4-propan-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine is sourced from PubChem (CID 158133861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).