N,N-diphenyl-4-[6,11,32-tris(3,5-ditert-butylphenyl)-22-thia-15,20-diazadecacyclo[18.13.1.14,8.02,19.03,16.09,14.021,29.023,28.030,34.015,35]pentatriaconta-1(33),2(19),3(16),4,6,8(35),9(14),10,12,17,21(29),23,25,27,30(34),31-hexadecaen-13-yl]aniline

C92H89N3S — CID 177285842

About N,N-diphenyl-4-[6,11,32-tris(3,5-ditert-butylphenyl)-22-thia-15,20-diazadecacyclo[18.13.1.14,8.02,19.03,16.09,14.021,29.023,28.030,34.015,35]pentatriaconta-1(33),2(19),3(16),4,6,8(35),9(14),10,12,17,21(29),23,25,27,30(34),31-hexadecaen-13-yl]aniline

N,N-diphenyl-4-[6,11,32-tris(3,5-ditert-butylphenyl)-22-thia-15,20-diazadecacyclo[18.13.1.14,8.02,19.03,16.09,14.021,29.023,28.030,34.015,35]pentatriaconta-1(33),2(19),3(16),4,6,8(35),9(14),10,12,17,21(29),23,25,27,30(34),31-hexadecaen-13-yl]aniline (PubChem CID 177285842) has the molecular formula C92H89N3S and a molecular weight of 1268.81 g/mol. Its IUPAC name is N,N-diphenyl-4-[6,11,32-tris(3,5-ditert-butylphenyl)-22-thia-15,20-diazadecacyclo[18.13.1.14,8.02,19.03,16.09,14.021,29.023,28.030,34.015,35]pentatriaconta-1(33),2(19),3(16),4,6,8(35),9(14),10,12,17,21(29),23,25,27,30(34),31-hexadecaen-13-yl]aniline.

Molecular Properties

• Compound Name: N,N-diphenyl-4-[6,11,32-tris(3,5-ditert-butylphenyl)-22-thia-15,20-diazadecacyclo[18.13.1.14,8.02,19.03,16.09,14.021,29.023,28.030,34.015,35]pentatriaconta-1(33),2(19),3(16),4,6,8(35),9(14),10,12,17,21(29),23,25,27,30(34),31-hexadecaen-13-yl]aniline
• PubChem CID: 177285842
• Molecular Formula: C92H89N3S
• Molecular Weight: 1268.81 g/mol
• Exact Mass: 1267.68
• IUPAC Name: N,N-diphenyl-4-[6,11,32-tris(3,5-ditert-butylphenyl)-22-thia-15,20-diazadecacyclo[18.13.1.14,8.02,19.03,16.09,14.021,29.023,28.030,34.015,35]pentatriaconta-1(33),2(19),3(16),4,6,8(35),9(14),10,12,17,21(29),23,25,27,30(34),31-hexadecaen-13-yl]aniline
• SMILES: CC(C)(C)c1cc(-c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3c(c2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c5c6c7cc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc8c9c%10ccccc%10sc9n(c6ccc5n3c24)c78)cc(C(C)(C)C)c1
• InChI: InChI=1S/C92H89N3S/c1-87(2,3)61-39-55(40-62(51-61)88(4,5)6)58-45-71(54-33-35-69(36-34-54)93(67-27-21-19-22-28-67)68-29-23-20-24-30-68)83-72(46-58)73-47-59(56-41-63(89(7,8)9)52-64(42-56)90(10,11)12)49-75-81-77(94(83)84(73)75)37-38-78-82(81)76-50-60(57-43-65(91(13,14)15)53-66(44-57)92(16,17)18)48-74-80-70-31-25-26-32-79(70)96-86(80)95(78)85(74)76/h19-53H,1-18H3
• InChIKey: XJTXOUAUROHNFK-UHFFFAOYSA-N
• XLogP: 27.12
• TPSA: 12.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1268.81
LogP ≤ 5	27.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-[6,11,32-tris(3,5-ditert-butylphenyl)-22-thia-15,20-diazadecacyclo[18.13.1.14,8.02,19.03,16.09,14.021,29.023,28.030,34.015,35]pentatriaconta-1(33),2(19),3(16),4,6,8(35),9(14),10,12,17,21(29),23,25,27,30(34),31-hexadecaen-13-yl]aniline?

The IUPAC name of N,N-diphenyl-4-[6,11,32-tris(3,5-ditert-butylphenyl)-22-thia-15,20-diazadecacyclo[18.13.1.14,8.02,19.03,16.09,14.021,29.023,28.030,34.015,35]pentatriaconta-1(33),2(19),3(16),4,6,8(35),9(14),10,12,17,21(29),23,25,27,30(34),31-hexadecaen-13-yl]aniline (CID 177285842) is N,N-diphenyl-4-[6,11,32-tris(3,5-ditert-butylphenyl)-22-thia-15,20-diazadecacyclo[18.13.1.14,8.02,19.03,16.09,14.021,29.023,28.030,34.015,35]pentatriaconta-1(33),2(19),3(16),4,6,8(35),9(14),10,12,17,21(29),23,25,27,30(34),31-hexadecaen-13-yl]aniline.

What is the SMILES notation for N,N-diphenyl-4-[6,11,32-tris(3,5-ditert-butylphenyl)-22-thia-15,20-diazadecacyclo[18.13.1.14,8.02,19.03,16.09,14.021,29.023,28.030,34.015,35]pentatriaconta-1(33),2(19),3(16),4,6,8(35),9(14),10,12,17,21(29),23,25,27,30(34),31-hexadecaen-13-yl]aniline?

The canonical SMILES for N,N-diphenyl-4-[6,11,32-tris(3,5-ditert-butylphenyl)-22-thia-15,20-diazadecacyclo[18.13.1.14,8.02,19.03,16.09,14.021,29.023,28.030,34.015,35]pentatriaconta-1(33),2(19),3(16),4,6,8(35),9(14),10,12,17,21(29),23,25,27,30(34),31-hexadecaen-13-yl]aniline is CC(C)(C)c1cc(-c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3c(c2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c5c6c7cc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc8c9c%10ccccc%10sc9n(c6ccc5n3c24)c78)cc(C(C)(C)C)c1.

What is the InChIKey of N,N-diphenyl-4-[6,11,32-tris(3,5-ditert-butylphenyl)-22-thia-15,20-diazadecacyclo[18.13.1.14,8.02,19.03,16.09,14.021,29.023,28.030,34.015,35]pentatriaconta-1(33),2(19),3(16),4,6,8(35),9(14),10,12,17,21(29),23,25,27,30(34),31-hexadecaen-13-yl]aniline?

The InChIKey is XJTXOUAUROHNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H89N3S/c1-87(2,3)61-39-55(40-62(51-61)88(4,5)6)58-45-71(54-33-35-69(36-34-54)93(67-27-21-19-22-28-67)68-29-23-20-24-30-68)83-72(46-58)73-47-59(56-41-63(89(7,8)9)52-64(42-56)90(10,11)12)49-75-81-77(94(83)84(73)75)37-38-78-82(81)76-50-60(57-43-65(91(13,14)15)53-66(44-57)92(16,17)18)48-74-80-70-31-25-26-32-79(70)96-86(80)95(78)85(74)76/h19-53H,1-18H3.

What are the key properties of N,N-diphenyl-4-[6,11,32-tris(3,5-ditert-butylphenyl)-22-thia-15,20-diazadecacyclo[18.13.1.14,8.02,19.03,16.09,14.021,29.023,28.030,34.015,35]pentatriaconta-1(33),2(19),3(16),4,6,8(35),9(14),10,12,17,21(29),23,25,27,30(34),31-hexadecaen-13-yl]aniline?

N,N-diphenyl-4-[6,11,32-tris(3,5-ditert-butylphenyl)-22-thia-15,20-diazadecacyclo[18.13.1.14,8.02,19.03,16.09,14.021,29.023,28.030,34.015,35]pentatriaconta-1(33),2(19),3(16),4,6,8(35),9(14),10,12,17,21(29),23,25,27,30(34),31-hexadecaen-13-yl]aniline has a molecular weight of 1268.81 g/mol, XLogP of 27.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-4-[6,11,32-tris(3,5-ditert-butylphenyl)-22-thia-15,20-diazadecacyclo[18.13.1.14,8.02,19.03,16.09,14.021,29.023,28.030,34.015,35]pentatriaconta-1(33),2(19),3(16),4,6,8(35),9(14),10,12,17,21(29),23,25,27,30(34),31-hexadecaen-13-yl]aniline is sourced from PubChem (CID 177285842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).