15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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

C65H81BN2S — CID 164930883

About 15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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

15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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 164930883) has the molecular formula C65H81BN2S and a molecular weight of 933.26 g/mol. Its IUPAC name is 15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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: 15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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: 164930883
• Molecular Formula: C65H81BN2S
• Molecular Weight: 933.26 g/mol
• Exact Mass: 932.62
• IUPAC Name: 15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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: Cc1cc(C(C)(C)C)ccc1N1c2cc3c(cc2B2c4sc5cc6c(cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc(C(C)(C)C)cc1c42)C(C)(C)CCC6(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C65H81BN2S/c1-38-30-39(58(2,3)4)20-23-50(38)68-51-36-47-46(63(14,15)27-28-64(47,16)17)35-49(51)66-55-52(31-40(32-53(55)68)59(5,6)7)67(41-21-22-43-44(33-41)61(10,11)25-24-60(43,8)9)56-42-34-45-48(37-54(42)69-57(56)66)65(18,19)29-26-62(45,12)13/h20-23,30-37H,24-29H2,1-19H3
• InChIKey: LNJYBMQHYLHGOV-UHFFFAOYSA-N
• XLogP: 16.93
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.26
LogP ≤ 5	16.93
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 15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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 15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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 164930883) is 15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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 15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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 15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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 Cc1cc(C(C)(C)C)ccc1N1c2cc3c(cc2B2c4sc5cc6c(cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc(C(C)(C)C)cc1c42)C(C)(C)CCC6(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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 LNJYBMQHYLHGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H81BN2S/c1-38-30-39(58(2,3)4)20-23-50(38)68-51-36-47-46(63(14,15)27-28-64(47,16)17)35-49(51)66-55-52(31-40(32-53(55)68)59(5,6)7)67(41-21-22-43-44(33-41)61(10,11)25-24-60(43,8)9)56-42-34-45-48(37-54(42)69-57(56)66)65(18,19)29-26-62(45,12)13/h20-23,30-37H,24-29H2,1-19H3.

What are the key properties of 15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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?

15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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 933.26 g/mol, XLogP of 16.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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 164930883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).