N,N-diphenyl-4-[9,14,32-tris(3,5-ditert-butylphenyl)-22-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.023,28.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),23,25,27,30,32-hexadecaen-7-yl]aniline

C92H89N3O — CID 177285982

About N,N-diphenyl-4-[9,14,32-tris(3,5-ditert-butylphenyl)-22-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.023,28.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),23,25,27,30,32-hexadecaen-7-yl]aniline

N,N-diphenyl-4-[9,14,32-tris(3,5-ditert-butylphenyl)-22-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.023,28.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),23,25,27,30,32-hexadecaen-7-yl]aniline (PubChem CID 177285982) has the molecular formula C92H89N3O and a molecular weight of 1252.74 g/mol. Its IUPAC name is N,N-diphenyl-4-[9,14,32-tris(3,5-ditert-butylphenyl)-22-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.023,28.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),23,25,27,30,32-hexadecaen-7-yl]aniline.

Molecular Properties

• Compound Name: N,N-diphenyl-4-[9,14,32-tris(3,5-ditert-butylphenyl)-22-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.023,28.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),23,25,27,30,32-hexadecaen-7-yl]aniline
• PubChem CID: 177285982
• Molecular Formula: C92H89N3O
• Molecular Weight: 1252.74 g/mol
• Exact Mass: 1251.70
• IUPAC Name: N,N-diphenyl-4-[9,14,32-tris(3,5-ditert-butylphenyl)-22-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.023,28.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),23,25,27,30,32-hexadecaen-7-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)cc4c5cc6c(cc5n3c42)c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c4c5ccccc5oc4n6c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C92H89N3O/c1-87(2,3)61-37-55(38-62(49-61)88(4,5)6)58-43-71(54-33-35-69(36-34-54)93(67-27-21-19-22-28-67)68-29-23-20-24-30-68)83-76(46-58)77-47-59(56-39-63(89(7,8)9)50-64(40-56)90(10,11)12)44-74-72-53-80-73(52-79(72)94(83)84(74)77)75-45-60(57-41-65(91(13,14)15)51-66(42-57)92(16,17)18)48-78-82-70-31-25-26-32-81(70)96-86(82)95(80)85(75)78/h19-53H,1-18H3
• InChIKey: NFAKYOZVAACQHS-UHFFFAOYSA-N
• XLogP: 26.66
• TPSA: 25.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1252.74
LogP ≤ 5	26.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-[9,14,32-tris(3,5-ditert-butylphenyl)-22-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.023,28.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),23,25,27,30,32-hexadecaen-7-yl]aniline?

The IUPAC name of N,N-diphenyl-4-[9,14,32-tris(3,5-ditert-butylphenyl)-22-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.023,28.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),23,25,27,30,32-hexadecaen-7-yl]aniline (CID 177285982) is N,N-diphenyl-4-[9,14,32-tris(3,5-ditert-butylphenyl)-22-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.023,28.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),23,25,27,30,32-hexadecaen-7-yl]aniline.

What is the SMILES notation for N,N-diphenyl-4-[9,14,32-tris(3,5-ditert-butylphenyl)-22-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.023,28.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),23,25,27,30,32-hexadecaen-7-yl]aniline?

The canonical SMILES for N,N-diphenyl-4-[9,14,32-tris(3,5-ditert-butylphenyl)-22-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.023,28.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),23,25,27,30,32-hexadecaen-7-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)cc4c5cc6c(cc5n3c42)c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c4c5ccccc5oc4n6c23)cc(C(C)(C)C)c1.

What is the InChIKey of N,N-diphenyl-4-[9,14,32-tris(3,5-ditert-butylphenyl)-22-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.023,28.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),23,25,27,30,32-hexadecaen-7-yl]aniline?

The InChIKey is NFAKYOZVAACQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H89N3O/c1-87(2,3)61-37-55(38-62(49-61)88(4,5)6)58-43-71(54-33-35-69(36-34-54)93(67-27-21-19-22-28-67)68-29-23-20-24-30-68)83-76(46-58)77-47-59(56-39-63(89(7,8)9)50-64(40-56)90(10,11)12)44-74-72-53-80-73(52-79(72)94(83)84(74)77)75-45-60(57-41-65(91(13,14)15)51-66(42-57)92(16,17)18)48-78-82-70-31-25-26-32-81(70)96-86(82)95(80)85(75)78/h19-53H,1-18H3.

What are the key properties of N,N-diphenyl-4-[9,14,32-tris(3,5-ditert-butylphenyl)-22-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.023,28.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),23,25,27,30,32-hexadecaen-7-yl]aniline?

N,N-diphenyl-4-[9,14,32-tris(3,5-ditert-butylphenyl)-22-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.023,28.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),23,25,27,30,32-hexadecaen-7-yl]aniline has a molecular weight of 1252.74 g/mol, XLogP of 26.66, 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-[9,14,32-tris(3,5-ditert-butylphenyl)-22-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.023,28.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),23,25,27,30,32-hexadecaen-7-yl]aniline is sourced from PubChem (CID 177285982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).