5,5,8,8,15,23,23,26,26-nonamethyl-12-[2-methyl-5-(2-methylphenyl)phenyl]-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

C65H73BN2S — CID 167373090

About 5,5,8,8,15,23,23,26,26-nonamethyl-12-[2-methyl-5-(2-methylphenyl)phenyl]-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-5-(2-methylphenyl)phenyl]-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 167373090) has the molecular formula C65H73BN2S and a molecular weight of 925.19 g/mol. Its IUPAC name is 5,5,8,8,15,23,23,26,26-nonamethyl-12-[2-methyl-5-(2-methylphenyl)phenyl]-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-5-(2-methylphenyl)phenyl]-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: 167373090
• Molecular Formula: C65H73BN2S
• Molecular Weight: 925.19 g/mol
• Exact Mass: 924.56
• IUPAC Name: 5,5,8,8,15,23,23,26,26-nonamethyl-12-[2-methyl-5-(2-methylphenyl)phenyl]-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(cc1N2c1cc(-c2ccccc2C)ccc1C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C65H73BN2S/c1-38-30-54-57-55(31-38)68(52-32-41(21-20-40(52)3)43-19-17-16-18-39(43)2)53-36-49-48(63(10,11)27-28-64(49,12)13)35-51(53)66(57)59-58(44-34-47-50(37-56(44)69-59)65(14,15)29-26-62(47,8)9)67(54)42-22-23-45-46(33-42)61(6,7)25-24-60(45,4)5/h16-23,30-37H,24-29H2,1-15H3
• InChIKey: NOHQUTDQDBUIOU-UHFFFAOYSA-N
• XLogP: 16.62
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.19
LogP ≤ 5	16.62
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-5-(2-methylphenyl)phenyl]-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-5-(2-methylphenyl)phenyl]-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 167373090) is 5,5,8,8,15,23,23,26,26-nonamethyl-12-[2-methyl-5-(2-methylphenyl)phenyl]-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-5-(2-methylphenyl)phenyl]-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-5-(2-methylphenyl)phenyl]-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(cc1N2c1cc(-c2ccccc2C)ccc1C)C(C)(C)CCC3(C)C.

What is the InChIKey of 5,5,8,8,15,23,23,26,26-nonamethyl-12-[2-methyl-5-(2-methylphenyl)phenyl]-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 NOHQUTDQDBUIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H73BN2S/c1-38-30-54-57-55(31-38)68(52-32-41(21-20-40(52)3)43-19-17-16-18-39(43)2)53-36-49-48(63(10,11)27-28-64(49,12)13)35-51(53)66(57)59-58(44-34-47-50(37-56(44)69-59)65(14,15)29-26-62(47,8)9)67(54)42-22-23-45-46(33-42)61(6,7)25-24-60(45,4)5/h16-23,30-37H,24-29H2,1-15H3.

What are the key properties of 5,5,8,8,15,23,23,26,26-nonamethyl-12-[2-methyl-5-(2-methylphenyl)phenyl]-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-5-(2-methylphenyl)phenyl]-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 925.19 g/mol, XLogP of 16.62, 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-5-(2-methylphenyl)phenyl]-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 167373090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).