4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-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

C77H79BN4O — CID 177264318

About 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-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

4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-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 177264318) has the molecular formula C77H79BN4O and a molecular weight of 1087.32 g/mol. Its IUPAC name is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-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: 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-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: 177264318
• Molecular Formula: C77H79BN4O
• Molecular Weight: 1087.32 g/mol
• Exact Mass: 1086.63
• IUPAC Name: 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-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)c1cccc(C(C)C)c1-n1c(-c2cccc3c2oc2c(-c4cc5c6c(c4)N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4B6c4cc(C(C)(C)C)ccc4N5c4ccc(C(C)(C)C)cc4)cccc23)nc2ccccc21
• InChI: InChI=1S/C77H79BN4O/c1-46(2)55-22-19-23-56(47(3)4)70(55)82-66-29-18-17-28-63(66)79-73(82)60-27-21-26-59-58-25-20-24-57(71(58)83-72(59)60)48-42-67-69-68(43-48)81(54-38-32-50(33-39-54)75(8,9)10)65-41-35-52(77(14,15)16)45-62(65)78(69)61-44-51(76(11,12)13)34-40-64(61)80(67)53-36-30-49(31-37-53)74(5,6)7/h17-47H,1-16H3
• InChIKey: YQOZUBFOCBBPFP-UHFFFAOYSA-N
• XLogP: 19.78
• TPSA: 37.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.32
LogP ≤ 5	19.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-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 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-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 177264318) is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-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 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-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 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-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)c1cccc(C(C)C)c1-n1c(-c2cccc3c2oc2c(-c4cc5c6c(c4)N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4B6c4cc(C(C)(C)C)ccc4N5c4ccc(C(C)(C)C)cc4)cccc23)nc2ccccc21.

What is the InChIKey of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-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 YQOZUBFOCBBPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H79BN4O/c1-46(2)55-22-19-23-56(47(3)4)70(55)82-66-29-18-17-28-63(66)79-73(82)60-27-21-26-59-58-25-20-24-57(71(58)83-72(59)60)48-42-67-69-68(43-48)81(54-38-32-50(33-39-54)75(8,9)10)65-41-35-52(77(14,15)16)45-62(65)78(69)61-44-51(76(11,12)13)34-40-64(61)80(67)53-36-30-49(31-37-53)74(5,6)7/h17-47H,1-16H3.

What are the key properties of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-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?

4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-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 1087.32 g/mol, XLogP of 19.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-4-yl]-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 177264318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).