18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-(2,3,4,5,6-pentadeuteriophenyl)-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene

C72H79BN2S — CID 167372241

About 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-(2,3,4,5,6-pentadeuteriophenyl)-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene

18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-(2,3,4,5,6-pentadeuteriophenyl)-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene (PubChem CID 167372241) has the molecular formula C72H79BN2S and a molecular weight of 1020.35 g/mol. Its IUPAC name is 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-(2,3,4,5,6-pentadeuteriophenyl)-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-(2,3,4,5,6-pentadeuteriophenyl)-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
• PubChem CID: 167372241
• Molecular Formula: C72H79BN2S
• Molecular Weight: 1020.35 g/mol
• Exact Mass: 1019.64
• IUPAC Name: 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-(2,3,4,5,6-pentadeuteriophenyl)-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2c(sc5cc6c(cc25)C(C)(C)CCC6(C)C)B4c2cc4c(cc2N3c2cc3c(cc2-c2ccccc2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)c([2H])c1[2H]
• InChI: InChI=1S/C72H79BN2S/c1-66(2,3)47-26-28-48(29-27-47)74-60-36-46(44-22-18-16-19-23-44)37-61-63(60)73(65-64(74)50-39-52-56(43-62(50)76-65)72(14,15)35-31-68(52,6)7)57-40-53-55(71(12,13)34-32-69(53,8)9)42-59(57)75(61)58-41-54-51(67(4,5)30-33-70(54,10)11)38-49(58)45-24-20-17-21-25-45/h16-29,36-43H,30-35H2,1-15H3/i16D,18D,19D,22D,23D
• InChIKey: PMYJSJVWECXMKI-AXKDTXJLSA-N
• XLogP: 18.66
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1020.35
LogP ≤ 5	18.66
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 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-(2,3,4,5,6-pentadeuteriophenyl)-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The IUPAC name of 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-(2,3,4,5,6-pentadeuteriophenyl)-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene (CID 167372241) is 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-(2,3,4,5,6-pentadeuteriophenyl)-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene.

What is the SMILES notation for 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-(2,3,4,5,6-pentadeuteriophenyl)-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The canonical SMILES for 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-(2,3,4,5,6-pentadeuteriophenyl)-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene is [2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2c(sc5cc6c(cc25)C(C)(C)CCC6(C)C)B4c2cc4c(cc2N3c2cc3c(cc2-c2ccccc2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)c([2H])c1[2H].

What is the InChIKey of 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-(2,3,4,5,6-pentadeuteriophenyl)-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The InChIKey is PMYJSJVWECXMKI-AXKDTXJLSA-N. The full InChI is InChI=1S/C72H79BN2S/c1-66(2,3)47-26-28-48(29-27-47)74-60-36-46(44-22-18-16-19-23-44)37-61-63(60)73(65-64(74)50-39-52-56(43-62(50)76-65)72(14,15)35-31-68(52,6)7)57-40-53-55(71(12,13)34-32-69(53,8)9)42-59(57)75(61)58-41-54-51(67(4,5)30-33-70(54,10)11)38-49(58)45-24-20-17-21-25-45/h16-29,36-43H,30-35H2,1-15H3/i16D,18D,19D,22D,23D.

What are the key properties of 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-(2,3,4,5,6-pentadeuteriophenyl)-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-(2,3,4,5,6-pentadeuteriophenyl)-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene has a molecular weight of 1020.35 g/mol, XLogP of 18.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-15-(2,3,4,5,6-pentadeuteriophenyl)-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene is sourced from PubChem (CID 167372241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).