4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-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

C79H84BN4O+ — CID 177264247

About 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-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]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-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 177264247) has the molecular formula C79H84BN4O+ and a molecular weight of 1116.38 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]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-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]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-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: 177264247
• Molecular Formula: C79H84BN4O+
• Molecular Weight: 1116.38 g/mol
• Exact Mass: 1115.67
• IUPAC Name: 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-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: Cc1ccc2c(oc3cc(-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)ccc32)c1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C
• InChI: InChI=1S/C79H84BN4O/c1-47(2)58-22-21-23-59(48(3)4)73(58)84-67-25-20-19-24-66(67)81(18)75(84)71-49(5)26-38-61-60-39-27-50(44-70(60)85-74(61)71)51-42-68-72-69(43-51)83(57-36-30-53(31-37-57)77(9,10)11)65-41-33-55(79(15,16)17)46-63(65)80(72)62-45-54(78(12,13)14)32-40-64(62)82(68)56-34-28-52(29-35-56)76(6,7)8/h19-48H,1-18H3/q+1
• InChIKey: INMHABOVGDWSBV-UHFFFAOYSA-N
• XLogP: 19.52
• TPSA: 28.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1116.38
LogP ≤ 5	19.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-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]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-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 177264247) is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-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]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-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]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-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 Cc1ccc2c(oc3cc(-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)ccc32)c1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C.

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]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-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 INMHABOVGDWSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H84BN4O/c1-47(2)58-22-21-23-59(48(3)4)73(58)84-67-25-20-19-24-66(67)81(18)75(84)71-49(5)26-38-61-60-39-27-50(44-70(60)85-74(61)71)51-42-68-72-69(43-51)83(57-36-30-53(31-37-57)77(9,10)11)65-41-33-55(79(15,16)17)46-63(65)80(72)62-45-54(78(12,13)14)32-40-64(62)82(68)56-34-28-52(29-35-56)76(6,7)8/h19-48H,1-18H3/q+1.

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]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-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]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-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 1116.38 g/mol, XLogP of 19.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 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]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-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 177264247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).