18-(4-tert-butylphenyl)-15-[2-(2-methoxyphenyl)phenyl]-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-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

C73H81BN2OS — CID 163926545

About 18-(4-tert-butylphenyl)-15-[2-(2-methoxyphenyl)phenyl]-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-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)-15-[2-(2-methoxyphenyl)phenyl]-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-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 163926545) has the molecular formula C73H81BN2OS and a molecular weight of 1045.34 g/mol. Its IUPAC name is 18-(4-tert-butylphenyl)-15-[2-(2-methoxyphenyl)phenyl]-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-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)-15-[2-(2-methoxyphenyl)phenyl]-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-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: 163926545
• Molecular Formula: C73H81BN2OS
• Molecular Weight: 1045.34 g/mol
• Exact Mass: 1044.62
• IUPAC Name: 18-(4-tert-butylphenyl)-15-[2-(2-methoxyphenyl)phenyl]-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-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: COc1ccccc1-c1ccccc1-c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C73H81BN2OS/c1-67(2,3)45-25-27-46(28-26-45)76-61-38-44(48-21-17-18-22-49(48)50-23-19-20-24-62(50)77-16)37-60-64(61)74(66-65(76)51-40-54-57(43-63(51)78-66)73(14,15)36-33-70(54,8)9)58-41-55-56(72(12,13)35-34-71(55,10)11)42-59(58)75(60)47-29-30-52-53(39-47)69(6,7)32-31-68(52,4)5/h17-30,37-43H,31-36H2,1-16H3
• InChIKey: REZCFQFNDHNGIE-UHFFFAOYSA-N
• XLogP: 18.67
• TPSA: 15.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.34
LogP ≤ 5	18.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-15-[2-(2-methoxyphenyl)phenyl]-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-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)-15-[2-(2-methoxyphenyl)phenyl]-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-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 163926545) is 18-(4-tert-butylphenyl)-15-[2-(2-methoxyphenyl)phenyl]-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-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)-15-[2-(2-methoxyphenyl)phenyl]-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-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)-15-[2-(2-methoxyphenyl)phenyl]-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-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 COc1ccccc1-c1ccccc1-c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 18-(4-tert-butylphenyl)-15-[2-(2-methoxyphenyl)phenyl]-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-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 REZCFQFNDHNGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H81BN2OS/c1-67(2,3)45-25-27-46(28-26-45)76-61-38-44(48-21-17-18-22-49(48)50-23-19-20-24-62(50)77-16)37-60-64(61)74(66-65(76)51-40-54-57(43-63(51)78-66)73(14,15)36-33-70(54,8)9)58-41-55-56(72(12,13)35-34-71(55,10)11)42-59(58)75(60)47-29-30-52-53(39-47)69(6,7)32-31-68(52,4)5/h17-30,37-43H,31-36H2,1-16H3.

What are the key properties of 18-(4-tert-butylphenyl)-15-[2-(2-methoxyphenyl)phenyl]-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-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)-15-[2-(2-methoxyphenyl)phenyl]-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-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 1045.34 g/mol, XLogP of 18.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-tert-butylphenyl)-15-[2-(2-methoxyphenyl)phenyl]-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-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 163926545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).