12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,24,27-hexamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(2,4,6-trimethylphenyl)-20-thia-12,18-diaza-1-boranonacyclo[15.14.1.124,27.02,11.04,9.013,32.019,31.021,30.023,28]tritriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene

C69H79BN2S — CID 167373719

About 12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,24,27-hexamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(2,4,6-trimethylphenyl)-20-thia-12,18-diaza-1-boranonacyclo[15.14.1.124,27.02,11.04,9.013,32.019,31.021,30.023,28]tritriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene

12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,24,27-hexamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(2,4,6-trimethylphenyl)-20-thia-12,18-diaza-1-boranonacyclo[15.14.1.124,27.02,11.04,9.013,32.019,31.021,30.023,28]tritriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene (PubChem CID 167373719) has the molecular formula C69H79BN2S and a molecular weight of 979.28 g/mol. Its IUPAC name is 12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,24,27-hexamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(2,4,6-trimethylphenyl)-20-thia-12,18-diaza-1-boranonacyclo[15.14.1.124,27.02,11.04,9.013,32.019,31.021,30.023,28]tritriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene.

Molecular Properties

• Compound Name: 12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,24,27-hexamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(2,4,6-trimethylphenyl)-20-thia-12,18-diaza-1-boranonacyclo[15.14.1.124,27.02,11.04,9.013,32.019,31.021,30.023,28]tritriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene
• PubChem CID: 167373719
• Molecular Formula: C69H79BN2S
• Molecular Weight: 979.28 g/mol
• Exact Mass: 978.61
• IUPAC Name: 12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,24,27-hexamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(2,4,6-trimethylphenyl)-20-thia-12,18-diaza-1-boranonacyclo[15.14.1.124,27.02,11.04,9.013,32.019,31.021,30.023,28]tritriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene
• SMILES: Cc1cc(C)c(-c2cc3c4c(c2)N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2sc5cc6c(cc5c2B4c2cc4c(cc2N3c2ccc(C(C)(C)C)cc2C)C(C)(C)CCC4(C)C)C2(C)CCC6(C)C2)c(C)c1
• InChI: InChI=1S/C69H79BN2S/c1-39-28-41(3)59(42(4)29-39)43-31-56-61-57(32-43)72(54-21-18-44(30-40(54)2)63(5,6)7)55-36-50-49(66(12,13)24-25-67(50,14)15)35-53(55)70(61)60-46-34-51-52(69(17)27-26-68(51,16)38-69)37-58(46)73-62(60)71(56)45-19-20-47-48(33-45)65(10,11)23-22-64(47,8)9/h18-21,28-37H,22-27,38H2,1-17H3
• InChIKey: TYRZHGYCHHGNHU-UHFFFAOYSA-N
• XLogP: 17.59
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.28
LogP ≤ 5	17.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,24,27-hexamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(2,4,6-trimethylphenyl)-20-thia-12,18-diaza-1-boranonacyclo[15.14.1.124,27.02,11.04,9.013,32.019,31.021,30.023,28]tritriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene?

The IUPAC name of 12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,24,27-hexamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(2,4,6-trimethylphenyl)-20-thia-12,18-diaza-1-boranonacyclo[15.14.1.124,27.02,11.04,9.013,32.019,31.021,30.023,28]tritriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene (CID 167373719) is 12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,24,27-hexamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(2,4,6-trimethylphenyl)-20-thia-12,18-diaza-1-boranonacyclo[15.14.1.124,27.02,11.04,9.013,32.019,31.021,30.023,28]tritriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene.

What is the SMILES notation for 12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,24,27-hexamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(2,4,6-trimethylphenyl)-20-thia-12,18-diaza-1-boranonacyclo[15.14.1.124,27.02,11.04,9.013,32.019,31.021,30.023,28]tritriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene?

The canonical SMILES for 12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,24,27-hexamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(2,4,6-trimethylphenyl)-20-thia-12,18-diaza-1-boranonacyclo[15.14.1.124,27.02,11.04,9.013,32.019,31.021,30.023,28]tritriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene is Cc1cc(C)c(-c2cc3c4c(c2)N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2sc5cc6c(cc5c2B4c2cc4c(cc2N3c2ccc(C(C)(C)C)cc2C)C(C)(C)CCC4(C)C)C2(C)CCC6(C)C2)c(C)c1.

What is the InChIKey of 12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,24,27-hexamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(2,4,6-trimethylphenyl)-20-thia-12,18-diaza-1-boranonacyclo[15.14.1.124,27.02,11.04,9.013,32.019,31.021,30.023,28]tritriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene?

The InChIKey is TYRZHGYCHHGNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H79BN2S/c1-39-28-41(3)59(42(4)29-39)43-31-56-61-57(32-43)72(54-21-18-44(30-40(54)2)63(5,6)7)55-36-50-49(66(12,13)24-25-67(50,14)15)35-53(55)70(61)60-46-34-51-52(69(17)27-26-68(51,16)38-69)37-58(46)73-62(60)71(56)45-19-20-47-48(33-45)65(10,11)23-22-64(47,8)9/h18-21,28-37H,22-27,38H2,1-17H3.

What are the key properties of 12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,24,27-hexamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(2,4,6-trimethylphenyl)-20-thia-12,18-diaza-1-boranonacyclo[15.14.1.124,27.02,11.04,9.013,32.019,31.021,30.023,28]tritriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene?

12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,24,27-hexamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(2,4,6-trimethylphenyl)-20-thia-12,18-diaza-1-boranonacyclo[15.14.1.124,27.02,11.04,9.013,32.019,31.021,30.023,28]tritriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene has a molecular weight of 979.28 g/mol, XLogP of 17.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,24,27-hexamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(2,4,6-trimethylphenyl)-20-thia-12,18-diaza-1-boranonacyclo[15.14.1.124,27.02,11.04,9.013,32.019,31.021,30.023,28]tritriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene is sourced from PubChem (CID 167373719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).