18-(4-tert-butylphenyl)-12-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-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-decaen-15-amine

C72H72BN3S2 — CID 167371737

About 18-(4-tert-butylphenyl)-12-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-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-decaen-15-amine

18-(4-tert-butylphenyl)-12-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-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-decaen-15-amine (PubChem CID 167371737) has the molecular formula C72H72BN3S2 and a molecular weight of 1054.33 g/mol. Its IUPAC name is 18-(4-tert-butylphenyl)-12-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-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-decaen-15-amine.

Molecular Properties

• Compound Name: 18-(4-tert-butylphenyl)-12-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-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-decaen-15-amine
• PubChem CID: 167371737
• Molecular Formula: C72H72BN3S2
• Molecular Weight: 1054.33 g/mol
• Exact Mass: 1053.53
• IUPAC Name: 18-(4-tert-butylphenyl)-12-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-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-decaen-15-amine
• SMILES: Cc1cccc(N(c2cc3c4c(c2)N(c2cccc5c2sc2ccccc25)c2cc5c(cc2B4c2sc4cc6c(cc4c2N3c2ccc(C(C)(C)C)cc2)C(C)(C)CCC6(C)C)C(C)(C)CCC5(C)C)c2ccccc2C)c1
• InChI: InChI=1S/C72H72BN3S2/c1-43-20-18-22-47(36-43)74(57-25-16-14-21-44(57)2)48-37-60-64-61(38-48)76(58-26-19-24-50-49-23-15-17-27-62(49)77-66(50)58)59-41-54-53(70(8,9)33-34-71(54,10)11)40-56(59)73(64)67-65(75(60)46-30-28-45(29-31-46)68(3,4)5)51-39-52-55(42-63(51)78-67)72(12,13)35-32-69(52,6)7/h14-31,36-42H,32-35H2,1-13H3
• InChIKey: FGXQKWHPEZFQEC-UHFFFAOYSA-N
• XLogP: 19.43
• TPSA: 9.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.33
LogP ≤ 5	19.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-12-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-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-decaen-15-amine?

The IUPAC name of 18-(4-tert-butylphenyl)-12-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-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-decaen-15-amine (CID 167371737) is 18-(4-tert-butylphenyl)-12-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-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-decaen-15-amine.

What is the SMILES notation for 18-(4-tert-butylphenyl)-12-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-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-decaen-15-amine?

The canonical SMILES for 18-(4-tert-butylphenyl)-12-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-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-decaen-15-amine is Cc1cccc(N(c2cc3c4c(c2)N(c2cccc5c2sc2ccccc25)c2cc5c(cc2B4c2sc4cc6c(cc4c2N3c2ccc(C(C)(C)C)cc2)C(C)(C)CCC6(C)C)C(C)(C)CCC5(C)C)c2ccccc2C)c1.

What is the InChIKey of 18-(4-tert-butylphenyl)-12-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-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-decaen-15-amine?

The InChIKey is FGXQKWHPEZFQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H72BN3S2/c1-43-20-18-22-47(36-43)74(57-25-16-14-21-44(57)2)48-37-60-64-61(38-48)76(58-26-19-24-50-49-23-15-17-27-62(49)77-66(50)58)59-41-54-53(70(8,9)33-34-71(54,10)11)40-56(59)73(64)67-65(75(60)46-30-28-45(29-31-46)68(3,4)5)51-39-52-55(42-63(51)78-67)72(12,13)35-32-69(52,6)7/h14-31,36-42H,32-35H2,1-13H3.

What are the key properties of 18-(4-tert-butylphenyl)-12-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-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-decaen-15-amine?

18-(4-tert-butylphenyl)-12-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-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-decaen-15-amine has a molecular weight of 1054.33 g/mol, XLogP of 19.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-tert-butylphenyl)-12-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-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-decaen-15-amine is sourced from PubChem (CID 167371737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).