26-tert-butyl-15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),23(28),24,26,30-dodecaene

C63H71BN2S — CID 163842406

About 26-tert-butyl-15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),23(28),24,26,30-dodecaene

26-tert-butyl-15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),23(28),24,26,30-dodecaene (PubChem CID 163842406) has the molecular formula C63H71BN2S and a molecular weight of 899.15 g/mol. Its IUPAC name is 26-tert-butyl-15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),23(28),24,26,30-dodecaene.

Molecular Properties

• Compound Name: 26-tert-butyl-15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),23(28),24,26,30-dodecaene
• PubChem CID: 163842406
• Molecular Formula: C63H71BN2S
• Molecular Weight: 899.15 g/mol
• Exact Mass: 898.54
• IUPAC Name: 26-tert-butyl-15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),23(28),24,26,30-dodecaene
• SMILES: Cc1ccccc1N1c2cc3sc4ccc(C(C)(C)C)cc4c3cc2B2c3cc4c(cc3N(c3ccc5c(c3)C(C)(C)CCC5(C)C)c3cc(C5CCCCC5)cc1c32)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C63H71BN2S/c1-38-18-16-17-21-51(38)66-53-37-57-44(43-32-41(59(2,3)4)22-25-56(43)67-57)34-49(53)64-50-35-47-48(63(11,12)29-28-62(47,9)10)36-52(50)65(42-23-24-45-46(33-42)61(7,8)27-26-60(45,5)6)54-30-40(31-55(66)58(54)64)39-19-14-13-15-20-39/h16-18,21-25,30-37,39H,13-15,19-20,26-29H2,1-12H3
• InChIKey: ONDLUCPUOSLQBQ-UHFFFAOYSA-N
• XLogP: 16.49
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.15
LogP ≤ 5	16.49
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 26-tert-butyl-15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),23(28),24,26,30-dodecaene?

The IUPAC name of 26-tert-butyl-15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),23(28),24,26,30-dodecaene (CID 163842406) is 26-tert-butyl-15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),23(28),24,26,30-dodecaene.

What is the SMILES notation for 26-tert-butyl-15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),23(28),24,26,30-dodecaene?

The canonical SMILES for 26-tert-butyl-15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),23(28),24,26,30-dodecaene is Cc1ccccc1N1c2cc3sc4ccc(C(C)(C)C)cc4c3cc2B2c3cc4c(cc3N(c3ccc5c(c3)C(C)(C)CCC5(C)C)c3cc(C5CCCCC5)cc1c32)C(C)(C)CCC4(C)C.

What is the InChIKey of 26-tert-butyl-15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),23(28),24,26,30-dodecaene?

The InChIKey is ONDLUCPUOSLQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H71BN2S/c1-38-18-16-17-21-51(38)66-53-37-57-44(43-32-41(59(2,3)4)22-25-56(43)67-57)34-49(53)64-50-35-47-48(63(11,12)29-28-62(47,9)10)36-52(50)65(42-23-24-45-46(33-42)61(7,8)27-26-60(45,5)6)54-30-40(31-55(66)58(54)64)39-19-14-13-15-20-39/h16-18,21-25,30-37,39H,13-15,19-20,26-29H2,1-12H3.

What are the key properties of 26-tert-butyl-15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),23(28),24,26,30-dodecaene?

26-tert-butyl-15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),23(28),24,26,30-dodecaene has a molecular weight of 899.15 g/mol, XLogP of 16.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 26-tert-butyl-15-cyclohexyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,29.023,28]dotriaconta-2,4(9),10,13(32),14,16,19,21(29),23(28),24,26,30-dodecaene is sourced from PubChem (CID 163842406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).