18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene

C58H65BN2S — CID 164708792

About 18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene

18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene (PubChem CID 164708792) has the molecular formula C58H65BN2S and a molecular weight of 833.05 g/mol. Its IUPAC name is 18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene.

Molecular Properties

• Compound Name: 18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene
• PubChem CID: 164708792
• Molecular Formula: C58H65BN2S
• Molecular Weight: 833.05 g/mol
• Exact Mass: 832.50
• IUPAC Name: 18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4c1C(C)(C)c1ccccc1-4)B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C58H65BN2S/c1-34-29-46-49-47(30-34)61(36-21-19-35(20-22-36)53(2,3)4)50-48-51(38-17-15-16-18-39(38)58(48,13)14)62-52(50)59(49)44-32-42-43(57(11,12)28-27-56(42,9)10)33-45(44)60(46)37-23-24-40-41(31-37)55(7,8)26-25-54(40,5)6/h15-24,29-33H,25-28H2,1-14H3
• InChIKey: WHABJKNRUMJUJA-UHFFFAOYSA-N
• XLogP: 14.44
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.05
LogP ≤ 5	14.44
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-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene?

The IUPAC name of 18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene (CID 164708792) is 18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene.

What is the SMILES notation for 18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene?

The canonical SMILES for 18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4c1C(C)(C)c1ccccc1-4)B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene?

The InChIKey is WHABJKNRUMJUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H65BN2S/c1-34-29-46-49-47(30-34)61(36-21-19-35(20-22-36)53(2,3)4)50-48-51(38-17-15-16-18-39(38)58(48,13)14)62-52(50)59(49)44-32-42-43(57(11,12)28-27-56(42,9)10)33-45(44)60(46)37-23-24-40-41(31-37)55(7,8)26-25-54(40,5)6/h15-24,29-33H,25-28H2,1-14H3.

What are the key properties of 18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene?

18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene has a molecular weight of 833.05 g/mol, XLogP of 14.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-tert-butylphenyl)-5,5,8,8,15,21,21-heptamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-thia-12,18-diaza-1-boraoctacyclo[15.13.1.02,11.04,9.013,31.019,30.020,28.022,27]hentriaconta-2,4(9),10,13,15,17(31),19(30),20(28),22,24,26-undecaene is sourced from PubChem (CID 164708792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).