12-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-18-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),21,23(28),29-decaene

C74H91BN2S — CID 164930984

About 12-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-18-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),21,23(28),29-decaene

12-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-18-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),21,23(28),29-decaene (PubChem CID 164930984) has the molecular formula C74H91BN2S and a molecular weight of 1051.43 g/mol. Its IUPAC name is 12-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-18-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),21,23(28),29-decaene.

Molecular Properties

• Compound Name: 12-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-18-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),21,23(28),29-decaene
• PubChem CID: 164930984
• Molecular Formula: C74H91BN2S
• Molecular Weight: 1051.43 g/mol
• Exact Mass: 1050.70
• IUPAC Name: 12-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-18-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),21,23(28),29-decaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c(cc(-c6ccc7c(c6)C(C)(C)CCC7(C)C)cc52)N(C2=CC5C(C=C2)C(C)(C)CCC5(C)C)c2sc5cc6c(cc5c23)C(C)(C)CCC6(C)C)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C74H91BN2S/c1-66(2,3)46-21-23-47(24-22-46)76-59-42-56-55(72(14,15)33-34-73(56,16)17)41-58(59)75-63-49-40-54-57(74(18,19)35-32-71(54,12)13)43-62(49)78-65(63)77(48-25-27-51-53(39-48)70(10,11)31-29-68(51,6)7)61-38-45(37-60(76)64(61)75)44-20-26-50-52(36-44)69(8,9)30-28-67(50,4)5/h20-27,36-43,51,53H,28-35H2,1-19H3
• InChIKey: DMNNUMDARAGZTL-UHFFFAOYSA-N
• XLogP: 19.20
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.43
LogP ≤ 5	19.20
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-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-18-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),21,23(28),29-decaene?

The IUPAC name of 12-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-18-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),21,23(28),29-decaene (CID 164930984) is 12-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-18-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),21,23(28),29-decaene.

What is the SMILES notation for 12-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-18-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),21,23(28),29-decaene?

The canonical SMILES for 12-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-18-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),21,23(28),29-decaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c(cc(-c6ccc7c(c6)C(C)(C)CCC7(C)C)cc52)N(C2=CC5C(C=C2)C(C)(C)CCC5(C)C)c2sc5cc6c(cc5c23)C(C)(C)CCC6(C)C)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 12-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-18-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),21,23(28),29-decaene?

The InChIKey is DMNNUMDARAGZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H91BN2S/c1-66(2,3)46-21-23-47(24-22-46)76-59-42-56-55(72(14,15)33-34-73(56,16)17)41-58(59)75-63-49-40-54-57(74(18,19)35-32-71(54,12)13)43-62(49)78-65(63)77(48-25-27-51-53(39-48)70(10,11)31-29-68(51,6)7)61-38-45(37-60(76)64(61)75)44-20-26-50-52(36-44)69(8,9)30-28-67(50,4)5/h20-27,36-43,51,53H,28-35H2,1-19H3.

What are the key properties of 12-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-18-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),21,23(28),29-decaene?

12-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-18-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),21,23(28),29-decaene has a molecular weight of 1051.43 g/mol, XLogP of 19.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-18-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),21,23(28),29-decaene is sourced from PubChem (CID 164930984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).