27-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.04,9.019,24.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18(34),19,21,23,25,28(33),29,31-hexadecaen-31-amine

C60H44BN3 — CID 174126989

About 27-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.04,9.019,24.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18(34),19,21,23,25,28(33),29,31-hexadecaen-31-amine

27-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.04,9.019,24.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18(34),19,21,23,25,28(33),29,31-hexadecaen-31-amine (PubChem CID 174126989) has the molecular formula C60H44BN3 and a molecular weight of 817.85 g/mol. Its IUPAC name is 27-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.04,9.019,24.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18(34),19,21,23,25,28(33),29,31-hexadecaen-31-amine.

Molecular Properties

• Compound Name: 27-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.04,9.019,24.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18(34),19,21,23,25,28(33),29,31-hexadecaen-31-amine
• PubChem CID: 174126989
• Molecular Formula: C60H44BN3
• Molecular Weight: 817.85 g/mol
• Exact Mass: 817.36
• IUPAC Name: 27-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.04,9.019,24.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18(34),19,21,23,25,28(33),29,31-hexadecaen-31-amine
• SMILES: CC(C)(C)c1ccc(N2c3ccc(N(c4ccccc4)c4ccccc4)cc3B3c4c2cc2ccccc2c4-c2cccc4c5ccc6ccccc6c5n3c24)c(-c2ccccc2)c1
• InChI: InChI=1S/C60H44BN3/c1-60(2,3)42-31-34-53(51(37-42)39-18-7-4-8-19-39)63-54-35-32-45(62(43-22-9-5-10-23-43)44-24-11-6-12-25-44)38-52(54)61-57-55(63)36-41-21-14-15-26-46(41)56(57)50-29-17-28-48-49-33-30-40-20-13-16-27-47(40)58(49)64(61)59(48)50/h4-38H,1-3H3
• InChIKey: RVCYMVRLFJZYRU-UHFFFAOYSA-N
• XLogP: 14.95
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.85
LogP ≤ 5	14.95
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 27-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.04,9.019,24.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18(34),19,21,23,25,28(33),29,31-hexadecaen-31-amine?

The IUPAC name of 27-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.04,9.019,24.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18(34),19,21,23,25,28(33),29,31-hexadecaen-31-amine (CID 174126989) is 27-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.04,9.019,24.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18(34),19,21,23,25,28(33),29,31-hexadecaen-31-amine.

What is the SMILES notation for 27-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.04,9.019,24.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18(34),19,21,23,25,28(33),29,31-hexadecaen-31-amine?

The canonical SMILES for 27-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.04,9.019,24.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18(34),19,21,23,25,28(33),29,31-hexadecaen-31-amine is CC(C)(C)c1ccc(N2c3ccc(N(c4ccccc4)c4ccccc4)cc3B3c4c2cc2ccccc2c4-c2cccc4c5ccc6ccccc6c5n3c24)c(-c2ccccc2)c1.

What is the InChIKey of 27-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.04,9.019,24.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18(34),19,21,23,25,28(33),29,31-hexadecaen-31-amine?

The InChIKey is RVCYMVRLFJZYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44BN3/c1-60(2,3)42-31-34-53(51(37-42)39-18-7-4-8-19-39)63-54-35-32-45(62(43-22-9-5-10-23-43)44-24-11-6-12-25-44)38-52(54)61-57-55(63)36-41-21-14-15-26-46(41)56(57)50-29-17-28-48-49-33-30-40-20-13-16-27-47(40)58(49)64(61)59(48)50/h4-38H,1-3H3.

What are the key properties of 27-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.04,9.019,24.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18(34),19,21,23,25,28(33),29,31-hexadecaen-31-amine?

27-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.04,9.019,24.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18(34),19,21,23,25,28(33),29,31-hexadecaen-31-amine has a molecular weight of 817.85 g/mol, XLogP of 14.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.04,9.019,24.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18(34),19,21,23,25,28(33),29,31-hexadecaen-31-amine is sourced from PubChem (CID 174126989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).