11-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-18-phenyl-N,8-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

C82H68BN3O — CID 176635350

About 11-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-18-phenyl-N,8-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

11-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-18-phenyl-N,8-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 176635350) has the molecular formula C82H68BN3O and a molecular weight of 1122.28 g/mol. Its IUPAC name is 11-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-18-phenyl-N,8-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: 11-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-18-phenyl-N,8-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: 176635350
• Molecular Formula: C82H68BN3O
• Molecular Weight: 1122.28 g/mol
• Exact Mass: 1121.55
• IUPAC Name: 11-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-18-phenyl-N,8-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: Cc1cc(C(C)(C)C)cc(C)c1N(c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)N(c1ccc(-c3ccccc3)cc1)c1cc(C(C)(C)C)cc3c1B2c1cc(-c2ccccc2)ccc1N3c1ccc(-c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C82H68BN3O/c1-53-47-62(81(3,4)5)48-54(2)79(53)84(64-38-31-58(32-39-64)55-21-12-9-13-22-55)67-44-45-71-74(52-67)86(66-40-33-59(34-41-66)56-23-14-10-15-24-56)76-51-63(82(6,7)8)50-75-78(76)83(71)72-49-61(57-25-16-11-17-26-57)37-46-73(72)85(75)65-42-35-60(36-43-65)68-28-20-29-70-69-27-18-19-30-77(69)87-80(68)70/h9-52H,1-8H3
• InChIKey: PNXNFQGUFHVQCN-UHFFFAOYSA-N
• XLogP: 21.02
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1122.28
LogP ≤ 5	21.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-18-phenyl-N,8-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 11-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-18-phenyl-N,8-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 176635350) is 11-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-18-phenyl-N,8-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 11-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-18-phenyl-N,8-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 11-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-18-phenyl-N,8-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 Cc1cc(C(C)(C)C)cc(C)c1N(c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)N(c1ccc(-c3ccccc3)cc1)c1cc(C(C)(C)C)cc3c1B2c1cc(-c2ccccc2)ccc1N3c1ccc(-c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of 11-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-18-phenyl-N,8-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 PNXNFQGUFHVQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H68BN3O/c1-53-47-62(81(3,4)5)48-54(2)79(53)84(64-38-31-58(32-39-64)55-21-12-9-13-22-55)67-44-45-71-74(52-67)86(66-40-33-59(34-41-66)56-23-14-10-15-24-56)76-51-63(82(6,7)8)50-75-78(76)83(71)72-49-61(57-25-16-11-17-26-57)37-46-73(72)85(75)65-42-35-60(36-43-65)68-28-20-29-70-69-27-18-19-30-77(69)87-80(68)70/h9-52H,1-8H3.

What are the key properties of 11-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-18-phenyl-N,8-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?

11-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-18-phenyl-N,8-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 1122.28 g/mol, XLogP of 21.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-18-phenyl-N,8-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 176635350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).