6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)benzimidazol-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene

C73H80BN4S+ — CID 177264265

About 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)benzimidazol-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene

6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)benzimidazol-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene (PubChem CID 177264265) has the molecular formula C73H80BN4S+ and a molecular weight of 1056.35 g/mol. Its IUPAC name is 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)benzimidazol-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene.

Molecular Properties

• Compound Name: 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)benzimidazol-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene
• PubChem CID: 177264265
• Molecular Formula: C73H80BN4S+
• Molecular Weight: 1056.35 g/mol
• Exact Mass: 1055.62
• IUPAC Name: 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)benzimidazol-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene
• SMILES: Cc1ccccc1-c1n(-c2c(C(C)C)cccc2C(C)C)c2c(-c3cc4c5c(c3)N3c6ccc(C(C)(C)C)cc6Sc6cc(C(C)(C)C)cc(c63)B5c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3)cccc2[n+]1C
• InChI: InChI=1S/C73H80BN4S/c1-43(2)52-25-21-26-53(44(3)4)66(52)78-67-55(27-22-28-60(67)75(18)69(78)54-24-20-19-23-45(54)5)46-37-61-65-62(38-46)77-59-36-32-49(72(12,13)14)41-63(59)79-64-42-50(73(15,16)17)40-57(68(64)77)74(65)56-39-48(71(9,10)11)31-35-58(56)76(61)51-33-29-47(30-34-51)70(6,7)8/h19-44H,1-18H3/q+1
• InChIKey: DPEXOKMYKLRKFV-UHFFFAOYSA-N
• XLogP: 18.08
• TPSA: 15.29 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1056.35
LogP ≤ 5	18.08
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 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)benzimidazol-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene?

The IUPAC name of 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)benzimidazol-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene (CID 177264265) is 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)benzimidazol-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene.

What is the SMILES notation for 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)benzimidazol-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene?

The canonical SMILES for 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)benzimidazol-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene is Cc1ccccc1-c1n(-c2c(C(C)C)cccc2C(C)C)c2c(-c3cc4c5c(c3)N3c6ccc(C(C)(C)C)cc6Sc6cc(C(C)(C)C)cc(c63)B5c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3)cccc2[n+]1C.

What is the InChIKey of 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)benzimidazol-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene?

The InChIKey is DPEXOKMYKLRKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H80BN4S/c1-43(2)52-25-21-26-53(44(3)4)66(52)78-67-55(27-22-28-60(67)75(18)69(78)54-24-20-19-23-45(54)5)46-37-61-65-62(38-46)77-59-36-32-49(72(12,13)14)41-63(59)79-64-42-50(73(15,16)17)40-57(68(64)77)74(65)56-39-48(71(9,10)11)31-35-58(56)76(61)51-33-29-47(30-34-51)70(6,7)8/h19-44H,1-18H3/q+1.

What are the key properties of 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)benzimidazol-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene?

6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)benzimidazol-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene has a molecular weight of 1056.35 g/mol, XLogP of 18.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[3-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)benzimidazol-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene is sourced from PubChem (CID 177264265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).