N,N-diphenyl-4,18-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

C54H54BN3 — CID 157213018

About N,N-diphenyl-4,18-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-diphenyl-4,18-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 157213018) has the molecular formula C54H54BN3 and a molecular weight of 755.86 g/mol. Its IUPAC name is N,N-diphenyl-4,18-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-diphenyl-4,18-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: 157213018
• Molecular Formula: C54H54BN3
• Molecular Weight: 755.86 g/mol
• Exact Mass: 755.44
• IUPAC Name: N,N-diphenyl-4,18-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(N2c3ccc(C(C)C)cc3B3c4cc(C(C)C)ccc4N(c4ccc(C(C)C)cc4)c4cc(N(c5ccccc5)c5ccccc5)cc2c43)cc1
• InChI: InChI=1S/C54H54BN3/c1-35(2)39-19-25-45(26-20-39)57-50-29-23-41(37(5)6)31-48(50)55-49-32-42(38(7)8)24-30-51(49)58(46-27-21-40(22-28-46)36(3)4)53-34-47(33-52(57)54(53)55)56(43-15-11-9-12-16-43)44-17-13-10-14-18-44/h9-38H,1-8H3
• InChIKey: NCDIUXFHBFHYDE-UHFFFAOYSA-N
• XLogP: 13.73
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.86
LogP ≤ 5	13.73
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-diphenyl-4,18-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-diphenyl-4,18-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 157213018) is N,N-diphenyl-4,18-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-diphenyl-4,18-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-diphenyl-4,18-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(N2c3ccc(C(C)C)cc3B3c4cc(C(C)C)ccc4N(c4ccc(C(C)C)cc4)c4cc(N(c5ccccc5)c5ccccc5)cc2c43)cc1.

What is the InChIKey of N,N-diphenyl-4,18-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 NCDIUXFHBFHYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54BN3/c1-35(2)39-19-25-45(26-20-39)57-50-29-23-41(37(5)6)31-48(50)55-49-32-42(38(7)8)24-30-51(49)58(46-27-21-40(22-28-46)36(3)4)53-34-47(33-52(57)54(53)55)56(43-15-11-9-12-16-43)44-17-13-10-14-18-44/h9-38H,1-8H3.

What are the key properties of N,N-diphenyl-4,18-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-diphenyl-4,18-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 755.86 g/mol, XLogP of 13.73, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-4,18-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 157213018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).