4-tert-butyl-18-(2-tert-butylphenyl)-11-phenyl-8,14-bis(2-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-nonaene

C62H53BN2 — CID 171444258

About 4-tert-butyl-18-(2-tert-butylphenyl)-11-phenyl-8,14-bis(2-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-nonaene

4-tert-butyl-18-(2-tert-butylphenyl)-11-phenyl-8,14-bis(2-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-nonaene (PubChem CID 171444258) has the molecular formula C62H53BN2 and a molecular weight of 836.93 g/mol. Its IUPAC name is 4-tert-butyl-18-(2-tert-butylphenyl)-11-phenyl-8,14-bis(2-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-nonaene.

Molecular Properties

• Compound Name: 4-tert-butyl-18-(2-tert-butylphenyl)-11-phenyl-8,14-bis(2-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-nonaene
• PubChem CID: 171444258
• Molecular Formula: C62H53BN2
• Molecular Weight: 836.93 g/mol
• Exact Mass: 836.43
• IUPAC Name: 4-tert-butyl-18-(2-tert-butylphenyl)-11-phenyl-8,14-bis(2-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-nonaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cc(-c4ccccc4C(C)(C)C)ccc3N(c3ccccc3-c3ccccc3)c3cc(-c4ccccc4)cc(c31)N2c1ccccc1-c1ccccc1
• InChI: InChI=1S/C62H53BN2/c1-61(2,3)47-35-37-57-53(41-47)63-52-38-45(48-28-16-19-31-51(48)62(4,5)6)34-36-56(52)64(54-32-20-17-29-49(54)43-24-12-8-13-25-43)58-39-46(42-22-10-7-11-23-42)40-59(60(58)63)65(57)55-33-21-18-30-50(55)44-26-14-9-15-27-44/h7-41H,1-6H3
• InChIKey: TVFGEYMZTWJGQT-UHFFFAOYSA-N
• XLogP: 15.03
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.93
LogP ≤ 5	15.03
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 4-tert-butyl-18-(2-tert-butylphenyl)-11-phenyl-8,14-bis(2-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-nonaene?

The IUPAC name of 4-tert-butyl-18-(2-tert-butylphenyl)-11-phenyl-8,14-bis(2-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-nonaene (CID 171444258) is 4-tert-butyl-18-(2-tert-butylphenyl)-11-phenyl-8,14-bis(2-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-nonaene.

What is the SMILES notation for 4-tert-butyl-18-(2-tert-butylphenyl)-11-phenyl-8,14-bis(2-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-nonaene?

The canonical SMILES for 4-tert-butyl-18-(2-tert-butylphenyl)-11-phenyl-8,14-bis(2-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-nonaene is CC(C)(C)c1ccc2c(c1)B1c3cc(-c4ccccc4C(C)(C)C)ccc3N(c3ccccc3-c3ccccc3)c3cc(-c4ccccc4)cc(c31)N2c1ccccc1-c1ccccc1.

What is the InChIKey of 4-tert-butyl-18-(2-tert-butylphenyl)-11-phenyl-8,14-bis(2-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-nonaene?

The InChIKey is TVFGEYMZTWJGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H53BN2/c1-61(2,3)47-35-37-57-53(41-47)63-52-38-45(48-28-16-19-31-51(48)62(4,5)6)34-36-56(52)64(54-32-20-17-29-49(54)43-24-12-8-13-25-43)58-39-46(42-22-10-7-11-23-42)40-59(60(58)63)65(57)55-33-21-18-30-50(55)44-26-14-9-15-27-44/h7-41H,1-6H3.

What are the key properties of 4-tert-butyl-18-(2-tert-butylphenyl)-11-phenyl-8,14-bis(2-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-nonaene?

4-tert-butyl-18-(2-tert-butylphenyl)-11-phenyl-8,14-bis(2-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-nonaene has a molecular weight of 836.93 g/mol, XLogP of 15.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-18-(2-tert-butylphenyl)-11-phenyl-8,14-bis(2-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-nonaene is sourced from PubChem (CID 171444258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).