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

C76H82BN3S — CID 174096298

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

18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-naphthalen-2-yl-N-phenyl-12-(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-decaen-15-amine (PubChem CID 174096298) has the molecular formula C76H82BN3S and a molecular weight of 1080.39 g/mol. Its IUPAC name is 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-naphthalen-2-yl-N-phenyl-12-(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-decaen-15-amine.

Molecular Properties

• Compound Name: 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-naphthalen-2-yl-N-phenyl-12-(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-decaen-15-amine
• PubChem CID: 174096298
• Molecular Formula: C76H82BN3S
• Molecular Weight: 1080.39 g/mol
• Exact Mass: 1079.63
• IUPAC Name: 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-naphthalen-2-yl-N-phenyl-12-(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-decaen-15-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccc5ccccc5c4)cc4c3B(c3cc5c(cc3N4c3ccc4c(c3)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C)c3sc4cc5c(cc4c32)C(C)(C)CCC5(C)C)cc1
• InChI: InChI=1S/C76H82BN3S/c1-70(2,3)49-26-29-51(30-27-49)80-65-42-54(78(50-23-17-16-18-24-50)52-28-25-47-21-19-20-22-48(47)39-52)41-64-67(65)77(69-68(80)55-43-58-61(46-66(55)81-69)76(14,15)38-35-73(58,8)9)62-44-59-60(75(12,13)37-36-74(59,10)11)45-63(62)79(64)53-31-32-56-57(40-53)72(6,7)34-33-71(56,4)5/h16-32,39-46H,33-38H2,1-15H3
• InChIKey: GHXPTKXNSFNEOF-UHFFFAOYSA-N
• XLogP: 19.95
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1080.39
LogP ≤ 5	19.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-5,5,8,8,23,23,26,26-octamethyl-N-naphthalen-2-yl-N-phenyl-12-(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-decaen-15-amine?

The IUPAC name of 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-naphthalen-2-yl-N-phenyl-12-(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-decaen-15-amine (CID 174096298) is 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-naphthalen-2-yl-N-phenyl-12-(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-decaen-15-amine.

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

The canonical SMILES for 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-naphthalen-2-yl-N-phenyl-12-(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-decaen-15-amine is CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccc5ccccc5c4)cc4c3B(c3cc5c(cc3N4c3ccc4c(c3)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C)c3sc4cc5c(cc4c32)C(C)(C)CCC5(C)C)cc1.

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

The InChIKey is GHXPTKXNSFNEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H82BN3S/c1-70(2,3)49-26-29-51(30-27-49)80-65-42-54(78(50-23-17-16-18-24-50)52-28-25-47-21-19-20-22-48(47)39-52)41-64-67(65)77(69-68(80)55-43-58-61(46-66(55)81-69)76(14,15)38-35-73(58,8)9)62-44-59-60(75(12,13)37-36-74(59,10)11)45-63(62)79(64)53-31-32-56-57(40-53)72(6,7)34-33-71(56,4)5/h16-32,39-46H,33-38H2,1-15H3.

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

18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-naphthalen-2-yl-N-phenyl-12-(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-decaen-15-amine has a molecular weight of 1080.39 g/mol, XLogP of 19.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-N-naphthalen-2-yl-N-phenyl-12-(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-decaen-15-amine is sourced from PubChem (CID 174096298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).