15-tert-butyl-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,24,24,27,27-octamethyl-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

C66H77BN2S — CID 167372648

About 15-tert-butyl-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,24,24,27,27-octamethyl-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

15-tert-butyl-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,24,24,27,27-octamethyl-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 167372648) has the molecular formula C66H77BN2S and a molecular weight of 941.23 g/mol. Its IUPAC name is 15-tert-butyl-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,24,24,27,27-octamethyl-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: 15-tert-butyl-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,24,24,27,27-octamethyl-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: 167372648
• Molecular Formula: C66H77BN2S
• Molecular Weight: 941.23 g/mol
• Exact Mass: 940.59
• IUPAC Name: 15-tert-butyl-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,24,24,27,27-octamethyl-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(cc3B3c5c2cc(C(C)(C)C)cc5N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2sc5cc6c(cc5c23)C(C)(C)CCC6(C)C)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C66H77BN2S/c1-60(2,3)41-23-26-44(27-24-41)68-53-38-49-48(64(12,13)30-31-65(49,14)15)37-51(53)67-57-46-36-47-50(66(16,17)32-29-63(47,10)11)39-56(46)70-59(57)69(55-35-43(62(7,8)9)34-54(68)58(55)67)52-28-25-42(61(4,5)6)33-45(52)40-21-19-18-20-22-40/h18-28,33-39H,29-32H2,1-17H3
• InChIKey: XDBGBXWATYVAQD-UHFFFAOYSA-N
• XLogP: 17.24
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.23
LogP ≤ 5	17.24
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 15-tert-butyl-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,24,24,27,27-octamethyl-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 15-tert-butyl-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,24,24,27,27-octamethyl-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 167372648) is 15-tert-butyl-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,24,24,27,27-octamethyl-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 15-tert-butyl-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,24,24,27,27-octamethyl-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 15-tert-butyl-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,24,24,27,27-octamethyl-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(cc3B3c5c2cc(C(C)(C)C)cc5N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2sc5cc6c(cc5c23)C(C)(C)CCC6(C)C)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 15-tert-butyl-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,24,24,27,27-octamethyl-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 XDBGBXWATYVAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H77BN2S/c1-60(2,3)41-23-26-44(27-24-41)68-53-38-49-48(64(12,13)30-31-65(49,14)15)37-51(53)67-57-46-36-47-50(66(16,17)32-29-63(47,10)11)39-56(46)70-59(57)69(55-35-43(62(7,8)9)34-54(68)58(55)67)52-28-25-42(61(4,5)6)33-45(52)40-21-19-18-20-22-40/h18-28,33-39H,29-32H2,1-17H3.

What are the key properties of 15-tert-butyl-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,24,24,27,27-octamethyl-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?

15-tert-butyl-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,24,24,27,27-octamethyl-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 941.23 g/mol, XLogP of 17.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,24,24,27,27-octamethyl-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 167372648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).