N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[9,14,22-tris(3,5-ditert-butylphenyl)-32-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.026,31.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),26,28,30-hexadecaen-7-yl]aniline

C92H91N3O — CID 177285848

IUPACN-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[9,14,22-tris(3,5-ditert-butylphenyl)-32-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.026,31.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),26,28,30-hexadecaen-7-yl]aniline
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(N(C4=CC=CCC4)c4ccccc4)cc3)c3c(c2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c5cc6c7cc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc8c9c%10ccccc%10oc9n(c6cc5n3c42)c78)cc(C(C)(C)C)c1
InChIInChI=1S/C92H91N3O/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)44-74-72-52-73-75-45-60(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(85(75)78)80(73)53-79(72)94(83)84(74)77/h19-23,25-29,31-53H,24,30H2,1-18H3
InChIKeyAJSACFODVRPHOM-UHFFFAOYSA-N
MW1254.76 g/mol
LogP26.56
Rot. Bonds7

About N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[9,14,22-tris(3,5-ditert-butylphenyl)-32-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.026,31.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),26,28,30-hexadecaen-7-yl]aniline

N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[9,14,22-tris(3,5-ditert-butylphenyl)-32-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.026,31.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),26,28,30-hexadecaen-7-yl]aniline (PubChem CID 177285848) has the molecular formula C92H91N3O and a molecular weight of 1254.76 g/mol. Its IUPAC name is N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[9,14,22-tris(3,5-ditert-butylphenyl)-32-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.026,31.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),26,28,30-hexadecaen-7-yl]aniline.

Molecular Properties

Compound NameN-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[9,14,22-tris(3,5-ditert-butylphenyl)-32-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.026,31.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),26,28,30-hexadecaen-7-yl]aniline
PubChem CID177285848
Molecular FormulaC92H91N3O
Molecular Weight1254.76 g/mol
Exact Mass1253.72
IUPAC NameN-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[9,14,22-tris(3,5-ditert-butylphenyl)-32-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.026,31.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),26,28,30-hexadecaen-7-yl]aniline
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(N(C4=CC=CCC4)c4ccccc4)cc3)c3c(c2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c5cc6c7cc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc8c9c%10ccccc%10oc9n(c6cc5n3c42)c78)cc(C(C)(C)C)c1
InChIInChI=1S/C92H91N3O/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)44-74-72-52-73-75-45-60(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(85(75)78)80(73)53-79(72)94(83)84(74)77/h19-23,25-29,31-53H,24,30H2,1-18H3
InChIKeyAJSACFODVRPHOM-UHFFFAOYSA-N
XLogP26.56
TPSA25.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001254.76
LogP ≤ 526.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[9,14,22-tris(3,5-ditert-butylphenyl)-32-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.026,31.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),26,28,30-hexadecaen-7-yl]aniline with MolForge

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Related Compounds

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
N,N-diphenyl-4-[9,14,32-tris(3,5-ditert-butylphenyl)-28-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2(19),3,6(11),7,9,12(35),13,15,17,21(29),22,24,26,30,32-hexadecaen-7-yl]aniline
CID 177285866
6,11,32-tris(3,5-ditert-butylphenyl)-22-oxa-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-hexadecaene
CID 177285843
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
9,14,22-tris(3,5-ditert-butylphenyl)-7-(9-phenylcarbazol-3-yl)-26-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.027,32.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),27,29,31-hexadecaene
CID 177285972
2-N-cyclohexa-1,3-dien-1-yl-8-N-phenyl-2-N,8-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-2,8-diamine
CID 135189546
N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-(10-phenylanthracen-9-yl)aniline
CID 143438550
6-N-cyclohexa-1,3-dien-1-yl-3,24-dimethyl-6-N,21-N,21-N-triphenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-6,21-diamine
CID 70923164
9,14,32-tris(3,5-ditert-butylphenyl)-28-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),22,24,26,30,32-hexadecaene
CID 177285953
9,14,22-tritert-butyl-7-(9-phenylcarbazol-3-yl)-26-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.027,32.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),27,29,31-hexadecaene
CID 177285826
N-cyclohexa-1,3-dien-1-yl-4-[4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-N-phenylaniline
CID 134171912
N-cyclohexa-1,3-dien-1-yl-4-naphtho[2,1-b][1]benzofuran-3-yl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline
CID 126701115

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[9,14,22-tris(3,5-ditert-butylphenyl)-32-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.026,31.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),26,28,30-hexadecaen-7-yl]aniline?
The IUPAC name of N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[9,14,22-tris(3,5-ditert-butylphenyl)-32-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.026,31.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),26,28,30-hexadecaen-7-yl]aniline (CID 177285848) is N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[9,14,22-tris(3,5-ditert-butylphenyl)-32-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.026,31.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),26,28,30-hexadecaen-7-yl]aniline.
What is the SMILES notation for N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[9,14,22-tris(3,5-ditert-butylphenyl)-32-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.026,31.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),26,28,30-hexadecaen-7-yl]aniline?
The canonical SMILES for N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[9,14,22-tris(3,5-ditert-butylphenyl)-32-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.026,31.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),26,28,30-hexadecaen-7-yl]aniline is CC(C)(C)c1cc(-c2cc(-c3ccc(N(C4=CC=CCC4)c4ccccc4)cc3)c3c(c2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c5cc6c7cc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc8c9c%10ccccc%10oc9n(c6cc5n3c42)c78)cc(C(C)(C)C)c1.
What is the InChIKey of N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[9,14,22-tris(3,5-ditert-butylphenyl)-32-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.026,31.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),26,28,30-hexadecaen-7-yl]aniline?
The InChIKey is AJSACFODVRPHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H91N3O/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)44-74-72-52-73-75-45-60(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(85(75)78)80(73)53-79(72)94(83)84(74)77/h19-23,25-29,31-53H,24,30H2,1-18H3.
What are the key properties of N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[9,14,22-tris(3,5-ditert-butylphenyl)-32-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.026,31.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),26,28,30-hexadecaen-7-yl]aniline?
N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[9,14,22-tris(3,5-ditert-butylphenyl)-32-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.026,31.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),26,28,30-hexadecaen-7-yl]aniline has a molecular weight of 1254.76 g/mol, XLogP of 26.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[9,14,22-tris(3,5-ditert-butylphenyl)-32-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.026,31.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),26,28,30-hexadecaen-7-yl]aniline is sourced from PubChem (CID 177285848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).