18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene

C67H77BN2S — CID 167385737

About 18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene

18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene (PubChem CID 167385737) has the molecular formula C67H77BN2S and a molecular weight of 953.25 g/mol. Its IUPAC name is 18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene
• PubChem CID: 167385737
• Molecular Formula: C67H77BN2S
• Molecular Weight: 953.25 g/mol
• Exact Mass: 952.59
• IUPAC Name: 18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1ccc3c(c1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C67H77BN2S/c1-40-34-53-57-54(35-40)70(52-27-22-42(61(2,3)4)36-44(52)41-20-18-17-19-21-41)58-45-38-49-50(66(13,14)31-30-65(49,11)12)39-55(45)71-60(58)68(57)51-26-25-47-56(67(15,16)33-32-63(47,7)8)59(51)69(53)43-23-24-46-48(37-43)64(9,10)29-28-62(46,5)6/h17-27,34-39H,28-33H2,1-16H3
• InChIKey: MELZMGVTJMZYKC-UHFFFAOYSA-N
• XLogP: 17.30
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.25
LogP ≤ 5	17.30
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-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene?

The IUPAC name of 18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene (CID 167385737) is 18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene.

What is the SMILES notation for 18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene?

The canonical SMILES for 18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1ccc3c(c1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene?

The InChIKey is MELZMGVTJMZYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H77BN2S/c1-40-34-53-57-54(35-40)70(52-27-22-42(61(2,3)4)36-44(52)41-20-18-17-19-21-41)58-45-38-49-50(66(13,14)31-30-65(49,11)12)39-55(45)71-60(58)68(57)51-26-25-47-56(67(15,16)33-32-63(47,7)8)59(51)69(53)43-23-24-46-48(37-43)64(9,10)29-28-62(46,5)6/h17-27,34-39H,28-33H2,1-16H3.

What are the key properties of 18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene?

18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene has a molecular weight of 953.25 g/mol, XLogP of 17.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene is sourced from PubChem (CID 167385737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).