18-tert-butyl-14-(4-tert-butylphenyl)-8-phenyl-N,N-bis(4-phenylphenyl)-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-5-amine

C62H54BN3 — CID 140927421

About 18-tert-butyl-14-(4-tert-butylphenyl)-8-phenyl-N,N-bis(4-phenylphenyl)-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-5-amine

18-tert-butyl-14-(4-tert-butylphenyl)-8-phenyl-N,N-bis(4-phenylphenyl)-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-5-amine (PubChem CID 140927421) has the molecular formula C62H54BN3 and a molecular weight of 851.95 g/mol. Its IUPAC name is 18-tert-butyl-14-(4-tert-butylphenyl)-8-phenyl-N,N-bis(4-phenylphenyl)-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-5-amine.

Molecular Properties

• Compound Name: 18-tert-butyl-14-(4-tert-butylphenyl)-8-phenyl-N,N-bis(4-phenylphenyl)-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-5-amine
• PubChem CID: 140927421
• Molecular Formula: C62H54BN3
• Molecular Weight: 851.95 g/mol
• Exact Mass: 851.44
• IUPAC Name: 18-tert-butyl-14-(4-tert-butylphenyl)-8-phenyl-N,N-bis(4-phenylphenyl)-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-5-amine
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4N(c4ccccc4)c4cccc2c43)cc1
• InChI: InChI=1S/C62H54BN3/c1-61(2,3)47-29-36-52(37-30-47)65-56-40-31-48(62(4,5)6)41-55(56)63-54-39-38-53(42-59(54)66(49-21-14-9-15-22-49)58-24-16-23-57(65)60(58)63)64(50-32-25-45(26-33-50)43-17-10-7-11-18-43)51-34-27-46(28-35-51)44-19-12-8-13-20-44/h7-42H,1-6H3
• InChIKey: DEALDOYLMJSRTJ-UHFFFAOYSA-N
• XLogP: 15.17
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.95
LogP ≤ 5	15.17
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 18-tert-butyl-14-(4-tert-butylphenyl)-8-phenyl-N,N-bis(4-phenylphenyl)-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-5-amine?

The IUPAC name of 18-tert-butyl-14-(4-tert-butylphenyl)-8-phenyl-N,N-bis(4-phenylphenyl)-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-5-amine (CID 140927421) is 18-tert-butyl-14-(4-tert-butylphenyl)-8-phenyl-N,N-bis(4-phenylphenyl)-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-5-amine.

What is the SMILES notation for 18-tert-butyl-14-(4-tert-butylphenyl)-8-phenyl-N,N-bis(4-phenylphenyl)-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-5-amine?

The canonical SMILES for 18-tert-butyl-14-(4-tert-butylphenyl)-8-phenyl-N,N-bis(4-phenylphenyl)-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-5-amine is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4N(c4ccccc4)c4cccc2c43)cc1.

What is the InChIKey of 18-tert-butyl-14-(4-tert-butylphenyl)-8-phenyl-N,N-bis(4-phenylphenyl)-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-5-amine?

The InChIKey is DEALDOYLMJSRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H54BN3/c1-61(2,3)47-29-36-52(37-30-47)65-56-40-31-48(62(4,5)6)41-55(56)63-54-39-38-53(42-59(54)66(49-21-14-9-15-22-49)58-24-16-23-57(65)60(58)63)64(50-32-25-45(26-33-50)43-17-10-7-11-18-43)51-34-27-46(28-35-51)44-19-12-8-13-20-44/h7-42H,1-6H3.

What are the key properties of 18-tert-butyl-14-(4-tert-butylphenyl)-8-phenyl-N,N-bis(4-phenylphenyl)-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-5-amine?

18-tert-butyl-14-(4-tert-butylphenyl)-8-phenyl-N,N-bis(4-phenylphenyl)-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-5-amine has a molecular weight of 851.95 g/mol, XLogP of 15.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-14-(4-tert-butylphenyl)-8-phenyl-N,N-bis(4-phenylphenyl)-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-5-amine is sourced from PubChem (CID 140927421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).