4,10,24,30-tetratert-butyl-17-[4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-3-methylphenyl]-27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene

C76H84BN4S+ — CID 177263840

About 4,10,24,30-tetratert-butyl-17-[4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-3-methylphenyl]-27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene

4,10,24,30-tetratert-butyl-17-[4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-3-methylphenyl]-27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene (PubChem CID 177263840) has the molecular formula C76H84BN4S+ and a molecular weight of 1096.41 g/mol. Its IUPAC name is 4,10,24,30-tetratert-butyl-17-[4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-3-methylphenyl]-27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene.

Molecular Properties

• Compound Name: 4,10,24,30-tetratert-butyl-17-[4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-3-methylphenyl]-27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene
• PubChem CID: 177263840
• Molecular Formula: C76H84BN4S+
• Molecular Weight: 1096.41 g/mol
• Exact Mass: 1095.65
• IUPAC Name: 4,10,24,30-tetratert-butyl-17-[4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-3-methylphenyl]-27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene
• SMILES: Cc1cc(-c2cc3c4c(c2)N2c5ccc(C(C)(C)C)cc5C(C)(C)c5cc(C(C)(C)C)cc(c52)B4c2cc(C(C)(C)C)cc4c2N3c2ccc(C(C)(C)C)cc2S4)ccc1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C
• InChI: InChI=1S/C76H84BN4S/c1-43(2)52-24-23-25-53(44(3)4)68(52)81-61-27-22-21-26-60(61)78(20)71(81)54-31-28-46(34-45(54)5)47-35-63-67-64(36-47)80-62-33-30-49(73(9,10)11)41-65(62)82-66-42-51(75(15,16)17)40-58(70(66)80)77(67)57-39-50(74(12,13)14)38-56-69(57)79(63)59-32-29-48(72(6,7)8)37-55(59)76(56,18)19/h21-44H,1-20H3/q+1
• InChIKey: KVAXRHBTBMJFAB-UHFFFAOYSA-N
• XLogP: 18.72
• TPSA: 15.29 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1096.41
LogP ≤ 5	18.72
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 4,10,24,30-tetratert-butyl-17-[4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-3-methylphenyl]-27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene?

The IUPAC name of 4,10,24,30-tetratert-butyl-17-[4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-3-methylphenyl]-27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene (CID 177263840) is 4,10,24,30-tetratert-butyl-17-[4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-3-methylphenyl]-27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene.

What is the SMILES notation for 4,10,24,30-tetratert-butyl-17-[4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-3-methylphenyl]-27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene?

The canonical SMILES for 4,10,24,30-tetratert-butyl-17-[4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-3-methylphenyl]-27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene is Cc1cc(-c2cc3c4c(c2)N2c5ccc(C(C)(C)C)cc5C(C)(C)c5cc(C(C)(C)C)cc(c52)B4c2cc(C(C)(C)C)cc4c2N3c2ccc(C(C)(C)C)cc2S4)ccc1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C.

What is the InChIKey of 4,10,24,30-tetratert-butyl-17-[4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-3-methylphenyl]-27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene?

The InChIKey is KVAXRHBTBMJFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H84BN4S/c1-43(2)52-24-23-25-53(44(3)4)68(52)81-61-27-22-21-26-60(61)78(20)71(81)54-31-28-46(34-45(54)5)47-35-63-67-64(36-47)80-62-33-30-49(73(9,10)11)41-65(62)82-66-42-51(75(15,16)17)40-58(70(66)80)77(67)57-39-50(74(12,13)14)38-56-69(57)79(63)59-32-29-48(72(6,7)8)37-55(59)76(56,18)19/h21-44H,1-20H3/q+1.

What are the key properties of 4,10,24,30-tetratert-butyl-17-[4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-3-methylphenyl]-27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene?

4,10,24,30-tetratert-butyl-17-[4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-3-methylphenyl]-27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene has a molecular weight of 1096.41 g/mol, XLogP of 18.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,10,24,30-tetratert-butyl-17-[4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-3-methylphenyl]-27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene is sourced from PubChem (CID 177263840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).