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

C88H80BN3O — CID 176635461

About 11-tert-butyl-N-(4-tert-butyl-2,6-diphenylphenyl)-N,8-bis(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-18-phenyl-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-diphenylphenyl)-N,8-bis(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-18-phenyl-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 176635461) has the molecular formula C88H80BN3O and a molecular weight of 1206.44 g/mol. Its IUPAC name is 11-tert-butyl-N-(4-tert-butyl-2,6-diphenylphenyl)-N,8-bis(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-18-phenyl-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-diphenylphenyl)-N,8-bis(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-18-phenyl-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: 176635461
• Molecular Formula: C88H80BN3O
• Molecular Weight: 1206.44 g/mol
• Exact Mass: 1205.64
• IUPAC Name: 11-tert-butyl-N-(4-tert-butyl-2,6-diphenylphenyl)-N,8-bis(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-18-phenyl-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(N2c3cc(N(c4ccc(C(C)(C)C)cc4)c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)ccc3B3c4cc(-c5ccccc5)ccc4N(c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C88H80BN3O/c1-85(2,3)62-38-44-66(45-39-62)90(83-73(58-27-18-14-19-28-58)52-64(87(7,8)9)53-74(83)59-29-20-15-21-30-59)69-48-49-75-78(56-69)92(68-46-40-63(41-47-68)86(4,5)6)80-55-65(88(10,11)12)54-79-82(80)89(75)76-51-61(57-25-16-13-17-26-57)37-50-77(76)91(79)67-42-35-60(36-43-67)70-32-24-33-72-71-31-22-23-34-81(71)93-84(70)72/h13-56H,1-12H3
• InChIKey: XSYAYHLXKGYMSY-UHFFFAOYSA-N
• XLogP: 23.00
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1206.44
LogP ≤ 5	23.00
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-diphenylphenyl)-N,8-bis(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-18-phenyl-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-diphenylphenyl)-N,8-bis(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-18-phenyl-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 176635461) is 11-tert-butyl-N-(4-tert-butyl-2,6-diphenylphenyl)-N,8-bis(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-18-phenyl-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-diphenylphenyl)-N,8-bis(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-18-phenyl-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-diphenylphenyl)-N,8-bis(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-18-phenyl-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(N2c3cc(N(c4ccc(C(C)(C)C)cc4)c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)ccc3B3c4cc(-c5ccccc5)ccc4N(c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4cc(C(C)(C)C)cc2c43)cc1.

What is the InChIKey of 11-tert-butyl-N-(4-tert-butyl-2,6-diphenylphenyl)-N,8-bis(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-18-phenyl-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 XSYAYHLXKGYMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H80BN3O/c1-85(2,3)62-38-44-66(45-39-62)90(83-73(58-27-18-14-19-28-58)52-64(87(7,8)9)53-74(83)59-29-20-15-21-30-59)69-48-49-75-78(56-69)92(68-46-40-63(41-47-68)86(4,5)6)80-55-65(88(10,11)12)54-79-82(80)89(75)76-51-61(57-25-16-13-17-26-57)37-50-77(76)91(79)67-42-35-60(36-43-67)70-32-24-33-72-71-31-22-23-34-81(71)93-84(70)72/h13-56H,1-12H3.

What are the key properties of 11-tert-butyl-N-(4-tert-butyl-2,6-diphenylphenyl)-N,8-bis(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-18-phenyl-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-diphenylphenyl)-N,8-bis(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-18-phenyl-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 1206.44 g/mol, XLogP of 23.00, 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-diphenylphenyl)-N,8-bis(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-18-phenyl-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 176635461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).