5,5,8,8,15,23,23,26,26-nonamethyl-12-(2-methyl-4-phenylphenyl)-18-(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

C64H71BN2S — CID 167372987

About 5,5,8,8,15,23,23,26,26-nonamethyl-12-(2-methyl-4-phenylphenyl)-18-(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

5,5,8,8,15,23,23,26,26-nonamethyl-12-(2-methyl-4-phenylphenyl)-18-(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 167372987) has the molecular formula C64H71BN2S and a molecular weight of 911.16 g/mol. Its IUPAC name is 5,5,8,8,15,23,23,26,26-nonamethyl-12-(2-methyl-4-phenylphenyl)-18-(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: 5,5,8,8,15,23,23,26,26-nonamethyl-12-(2-methyl-4-phenylphenyl)-18-(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: 167372987
• Molecular Formula: C64H71BN2S
• Molecular Weight: 911.16 g/mol
• Exact Mass: 910.54
• IUPAC Name: 5,5,8,8,15,23,23,26,26-nonamethyl-12-(2-methyl-4-phenylphenyl)-18-(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: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc(-c2ccccc2)cc1C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C64H71BN2S/c1-38-30-53-56-54(31-38)67(51-23-20-41(32-39(51)2)40-18-16-15-17-19-40)52-36-48-47(62(9,10)27-28-63(48,11)12)35-50(52)65(56)58-57(43-34-46-49(37-55(43)68-58)64(13,14)29-26-61(46,7)8)66(53)42-21-22-44-45(33-42)60(5,6)25-24-59(44,3)4/h15-23,30-37H,24-29H2,1-14H3
• InChIKey: GWUOUCMQEUPSKG-UHFFFAOYSA-N
• XLogP: 16.31
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.16
LogP ≤ 5	16.31
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 5,5,8,8,15,23,23,26,26-nonamethyl-12-(2-methyl-4-phenylphenyl)-18-(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 5,5,8,8,15,23,23,26,26-nonamethyl-12-(2-methyl-4-phenylphenyl)-18-(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 167372987) is 5,5,8,8,15,23,23,26,26-nonamethyl-12-(2-methyl-4-phenylphenyl)-18-(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 5,5,8,8,15,23,23,26,26-nonamethyl-12-(2-methyl-4-phenylphenyl)-18-(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 5,5,8,8,15,23,23,26,26-nonamethyl-12-(2-methyl-4-phenylphenyl)-18-(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 Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc(-c2ccccc2)cc1C)C(C)(C)CCC3(C)C.

What is the InChIKey of 5,5,8,8,15,23,23,26,26-nonamethyl-12-(2-methyl-4-phenylphenyl)-18-(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 GWUOUCMQEUPSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H71BN2S/c1-38-30-53-56-54(31-38)67(51-23-20-41(32-39(51)2)40-18-16-15-17-19-40)52-36-48-47(62(9,10)27-28-63(48,11)12)35-50(52)65(56)58-57(43-34-46-49(37-55(43)68-58)64(13,14)29-26-61(46,7)8)66(53)42-21-22-44-45(33-42)60(5,6)25-24-59(44,3)4/h15-23,30-37H,24-29H2,1-14H3.

What are the key properties of 5,5,8,8,15,23,23,26,26-nonamethyl-12-(2-methyl-4-phenylphenyl)-18-(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?

5,5,8,8,15,23,23,26,26-nonamethyl-12-(2-methyl-4-phenylphenyl)-18-(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 911.16 g/mol, XLogP of 16.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,8,8,15,23,23,26,26-nonamethyl-12-(2-methyl-4-phenylphenyl)-18-(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 167372987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).