N-(4-tert-butylphenyl)-18-[4-(N-(4-tert-butylphenyl)anilino)phenyl]-5,5,8,8,23,23,26,26-octamethyl-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

C88H97BN4S — CID 167372865

About N-(4-tert-butylphenyl)-18-[4-(N-(4-tert-butylphenyl)anilino)phenyl]-5,5,8,8,23,23,26,26-octamethyl-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

N-(4-tert-butylphenyl)-18-[4-(N-(4-tert-butylphenyl)anilino)phenyl]-5,5,8,8,23,23,26,26-octamethyl-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 167372865) has the molecular formula C88H97BN4S and a molecular weight of 1253.65 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-18-[4-(N-(4-tert-butylphenyl)anilino)phenyl]-5,5,8,8,23,23,26,26-octamethyl-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: N-(4-tert-butylphenyl)-18-[4-(N-(4-tert-butylphenyl)anilino)phenyl]-5,5,8,8,23,23,26,26-octamethyl-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: 167372865
• Molecular Formula: C88H97BN4S
• Molecular Weight: 1253.65 g/mol
• Exact Mass: 1252.75
• IUPAC Name: N-(4-tert-butylphenyl)-18-[4-(N-(4-tert-butylphenyl)anilino)phenyl]-5,5,8,8,23,23,26,26-octamethyl-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(N(c2ccccc2)c2ccc(N3c4cc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)cc5c4B(c4cc6c(cc4N5c4ccc5c(c4)C(C)(C)CCC5(C)C)C(C)(C)CCC6(C)C)c4sc5cc6c(cc5c43)C(C)(C)CCC6(C)C)cc2)cc1
• InChI: InChI=1S/C88H97BN4S/c1-81(2,3)56-29-33-60(34-30-56)90(58-25-21-19-22-26-58)62-37-39-63(40-38-62)93-76-51-65(91(59-27-23-20-24-28-59)61-35-31-57(32-36-61)82(4,5)6)50-75-78(76)89(80-79(93)66-52-69-72(55-77(66)94-80)88(17,18)48-45-85(69,11)12)73-53-70-71(87(15,16)47-46-86(70,13)14)54-74(73)92(75)64-41-42-67-68(49-64)84(9,10)44-43-83(67,7)8/h19-42,49-55H,43-48H2,1-18H3
• InChIKey: CCANHBMUISQOGH-UHFFFAOYSA-N
• XLogP: 23.57
• TPSA: 12.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1253.65
LogP ≤ 5	23.57
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 N-(4-tert-butylphenyl)-18-[4-(N-(4-tert-butylphenyl)anilino)phenyl]-5,5,8,8,23,23,26,26-octamethyl-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 N-(4-tert-butylphenyl)-18-[4-(N-(4-tert-butylphenyl)anilino)phenyl]-5,5,8,8,23,23,26,26-octamethyl-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 167372865) is N-(4-tert-butylphenyl)-18-[4-(N-(4-tert-butylphenyl)anilino)phenyl]-5,5,8,8,23,23,26,26-octamethyl-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 N-(4-tert-butylphenyl)-18-[4-(N-(4-tert-butylphenyl)anilino)phenyl]-5,5,8,8,23,23,26,26-octamethyl-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 N-(4-tert-butylphenyl)-18-[4-(N-(4-tert-butylphenyl)anilino)phenyl]-5,5,8,8,23,23,26,26-octamethyl-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(N(c2ccccc2)c2ccc(N3c4cc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)cc5c4B(c4cc6c(cc4N5c4ccc5c(c4)C(C)(C)CCC5(C)C)C(C)(C)CCC6(C)C)c4sc5cc6c(cc5c43)C(C)(C)CCC6(C)C)cc2)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-18-[4-(N-(4-tert-butylphenyl)anilino)phenyl]-5,5,8,8,23,23,26,26-octamethyl-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 CCANHBMUISQOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H97BN4S/c1-81(2,3)56-29-33-60(34-30-56)90(58-25-21-19-22-26-58)62-37-39-63(40-38-62)93-76-51-65(91(59-27-23-20-24-28-59)61-35-31-57(32-36-61)82(4,5)6)50-75-78(76)89(80-79(93)66-52-69-72(55-77(66)94-80)88(17,18)48-45-85(69,11)12)73-53-70-71(87(15,16)47-46-86(70,13)14)54-74(73)92(75)64-41-42-67-68(49-64)84(9,10)44-43-83(67,7)8/h19-42,49-55H,43-48H2,1-18H3.

What are the key properties of N-(4-tert-butylphenyl)-18-[4-(N-(4-tert-butylphenyl)anilino)phenyl]-5,5,8,8,23,23,26,26-octamethyl-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?

N-(4-tert-butylphenyl)-18-[4-(N-(4-tert-butylphenyl)anilino)phenyl]-5,5,8,8,23,23,26,26-octamethyl-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 1253.65 g/mol, XLogP of 23.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-18-[4-(N-(4-tert-butylphenyl)anilino)phenyl]-5,5,8,8,23,23,26,26-octamethyl-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 167372865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).