12-(4-tert-butylphenyl)-18-(3-cyclohexa-2,4-dien-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-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(32),14,16,19(31),20,22(27),28-decaene

C59H65BN2S — CID 163585768

About 12-(4-tert-butylphenyl)-18-(3-cyclohexa-2,4-dien-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-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(32),14,16,19(31),20,22(27),28-decaene

12-(4-tert-butylphenyl)-18-(3-cyclohexa-2,4-dien-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-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(32),14,16,19(31),20,22(27),28-decaene (PubChem CID 163585768) has the molecular formula C59H65BN2S and a molecular weight of 845.06 g/mol. Its IUPAC name is 12-(4-tert-butylphenyl)-18-(3-cyclohexa-2,4-dien-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-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(32),14,16,19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 12-(4-tert-butylphenyl)-18-(3-cyclohexa-2,4-dien-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-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(32),14,16,19(31),20,22(27),28-decaene
• PubChem CID: 163585768
• Molecular Formula: C59H65BN2S
• Molecular Weight: 845.06 g/mol
• Exact Mass: 844.50
• IUPAC Name: 12-(4-tert-butylphenyl)-18-(3-cyclohexa-2,4-dien-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-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(32),14,16,19(31),20,22(27),28-decaene
• SMILES: Cc1cc2c3c(c1)N(c1cccc(C4C=CC=CC4)c1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C59H65BN2S/c1-36-29-49-52-50(30-36)62(41-20-16-19-38(31-41)37-17-14-13-15-18-37)53-42-32-43-46(59(11,12)28-25-56(43,5)6)35-51(42)63-54(53)60(52)47-33-44-45(58(9,10)27-26-57(44,7)8)34-48(47)61(49)40-23-21-39(22-24-40)55(2,3)4/h13-17,19-24,29-35,37H,18,25-28H2,1-12H3
• InChIKey: GLIICUPRWVFCPW-UHFFFAOYSA-N
• XLogP: 14.89
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.06
LogP ≤ 5	14.89
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 12-(4-tert-butylphenyl)-18-(3-cyclohexa-2,4-dien-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-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(32),14,16,19(31),20,22(27),28-decaene?

The IUPAC name of 12-(4-tert-butylphenyl)-18-(3-cyclohexa-2,4-dien-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-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(32),14,16,19(31),20,22(27),28-decaene (CID 163585768) is 12-(4-tert-butylphenyl)-18-(3-cyclohexa-2,4-dien-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-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(32),14,16,19(31),20,22(27),28-decaene.

What is the SMILES notation for 12-(4-tert-butylphenyl)-18-(3-cyclohexa-2,4-dien-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-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(32),14,16,19(31),20,22(27),28-decaene?

The canonical SMILES for 12-(4-tert-butylphenyl)-18-(3-cyclohexa-2,4-dien-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-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(32),14,16,19(31),20,22(27),28-decaene is Cc1cc2c3c(c1)N(c1cccc(C4C=CC=CC4)c1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C.

What is the InChIKey of 12-(4-tert-butylphenyl)-18-(3-cyclohexa-2,4-dien-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-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(32),14,16,19(31),20,22(27),28-decaene?

The InChIKey is GLIICUPRWVFCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H65BN2S/c1-36-29-49-52-50(30-36)62(41-20-16-19-38(31-41)37-17-14-13-15-18-37)53-42-32-43-46(59(11,12)28-25-56(43,5)6)35-51(42)63-54(53)60(52)47-33-44-45(58(9,10)27-26-57(44,7)8)34-48(47)61(49)40-23-21-39(22-24-40)55(2,3)4/h13-17,19-24,29-35,37H,18,25-28H2,1-12H3.

What are the key properties of 12-(4-tert-butylphenyl)-18-(3-cyclohexa-2,4-dien-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-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(32),14,16,19(31),20,22(27),28-decaene?

12-(4-tert-butylphenyl)-18-(3-cyclohexa-2,4-dien-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-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(32),14,16,19(31),20,22(27),28-decaene has a molecular weight of 845.06 g/mol, XLogP of 14.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butylphenyl)-18-(3-cyclohexa-2,4-dien-1-ylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-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(32),14,16,19(31),20,22(27),28-decaene is sourced from PubChem (CID 163585768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).