4-(N-[19-[4-(cyanomethyl)-N-(2,4-dimethylphenyl)anilino]-12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl]-2,4-dimethylanilino)benzonitrile

C59H50N4 — CID 123676563

IUPAC4-(N-[19-[4-(cyanomethyl)-N-(2,4-dimethylphenyl)anilino]-12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl]-2,4-dimethylanilino)benzonitrile
SMILESCc1ccc(N(c2ccc(CC#N)cc2)c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)C(C)(C)c2cc(N(c3ccc(C#N)cc3)c3ccc(C)cc3C)c3ccccc3c2-4)c(C)c1
InChIInChI=1S/C59H50N4/c1-36-13-25-54(38(3)29-36)62(42-19-15-40(16-20-42)27-28-60)44-23-24-45-48-32-52-49(33-51(48)58(5,6)50(45)31-44)57-47-12-10-9-11-46(47)56(34-53(57)59(52,7)8)63(43-21-17-41(35-61)18-22-43)55-26-14-37(2)30-39(55)4/h9-26,29-34H,27H2,1-8H3
InChIKeyUVMBPRXKKMMZJC-UHFFFAOYSA-N
MW815.08 g/mol
LogP15.56
Rot. Bonds7

About 4-(N-[19-[4-(cyanomethyl)-N-(2,4-dimethylphenyl)anilino]-12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl]-2,4-dimethylanilino)benzonitrile

4-(N-[19-[4-(cyanomethyl)-N-(2,4-dimethylphenyl)anilino]-12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl]-2,4-dimethylanilino)benzonitrile (PubChem CID 123676563) has the molecular formula C59H50N4 and a molecular weight of 815.08 g/mol. Its IUPAC name is 4-(N-[19-[4-(cyanomethyl)-N-(2,4-dimethylphenyl)anilino]-12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl]-2,4-dimethylanilino)benzonitrile.

Molecular Properties

Compound Name4-(N-[19-[4-(cyanomethyl)-N-(2,4-dimethylphenyl)anilino]-12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl]-2,4-dimethylanilino)benzonitrile
PubChem CID123676563
Molecular FormulaC59H50N4
Molecular Weight815.08 g/mol
Exact Mass814.40
IUPAC Name4-(N-[19-[4-(cyanomethyl)-N-(2,4-dimethylphenyl)anilino]-12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl]-2,4-dimethylanilino)benzonitrile
SMILESCc1ccc(N(c2ccc(CC#N)cc2)c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)C(C)(C)c2cc(N(c3ccc(C#N)cc3)c3ccc(C)cc3C)c3ccccc3c2-4)c(C)c1
InChIInChI=1S/C59H50N4/c1-36-13-25-54(38(3)29-36)62(42-19-15-40(16-20-42)27-28-60)44-23-24-45-48-32-52-49(33-51(48)58(5,6)50(45)31-44)57-47-12-10-9-11-46(47)56(34-53(57)59(52,7)8)63(43-21-17-41(35-61)18-22-43)55-26-14-37(2)30-39(55)4/h9-26,29-34H,27H2,1-8H3
InChIKeyUVMBPRXKKMMZJC-UHFFFAOYSA-N
XLogP15.56
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.08
LogP ≤ 515.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(N-[19-[4-(cyanomethyl)-N-(2,4-dimethylphenyl)anilino]-12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl]-2,4-dimethylanilino)benzonitrile with MolForge

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Related Compounds

N,N-bis(2,4-dimethylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine;4-(N-[9-(4-cyano-N-(2,4-dimethylphenyl)anilino)-12,12,22,22-tetramethyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl]-2,4-dimethylanilino)benzonitrile;9-N,9-N,19-N,19-N-tetrakis(2,4-dimethylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine;6,6,28,28-tetramethylundecacyclo[32.6.2.02,29.03,27.05,25.07,24.08,17.011,16.018,23.031,41.038,42]dotetraconta-1(41),2(29),3(27),4,7(24),8(17),9,11,13,15,18,20,22,25,30,32,34(42),35,37,39-icosaene
CID 160875943
9-N,19-N-bis(9,9-dimethylfluoren-2-yl)-9-N,19-N-bis(2,5-dimethylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine
CID 171449691
12,12,22,22-tetramethyl-9-N,19-N-bis(2-methylphenyl)-9-N,19-N-bis(4-propan-2-ylphenyl)hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine
CID 171449195
4-(N-[5-(N-(4-isocyanophenyl)anilino)-7,7-dimethylbenzo[g]fluoren-9-yl]anilino)benzonitrile
CID 140722420
9-N,9-N,19-N,19-N-tetrakis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine
CID 155323973
22-ethyl-12,12,22-trimethyl-9-N,9-N,19-N,19-N-tetraphenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine
CID 123586227
19-benzyl-12,12,22,22-tetramethyl-N,N-diphenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaen-9-amine;toluene
CID 143607942
N-(12,12-dimethyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl)-N-(2,4-dimethylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaen-19-amine
CID 153293480
9-methylphenanthrene;12,12,19,22,22-pentamethyl-N-phenanthren-9-yl-N-phenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaen-9-amine;toluene
CID 143607873
4-(N-[20,20-dimethyl-17-(N-phenylanilino)-4-hexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaenyl]anilino)benzonitrile
CID 118360262
N,N-bis(2,4-dimethylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine;9-N,9-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine;6,6,24,24-tetramethyldecacyclo[28.6.2.02,25.03,23.05,21.07,20.08,13.014,19.027,37.034,38]octatriaconta-1(37),2(25),3(23),4,7(20),8,10,12,14,16,18,21,26,28,30(38),31,33,35-octadecaene;6,6,20,20-tetramethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3,5(17),7(16),8,10,12,14,18,22,24,26(34),27,29,31-hexadecaene;6,6,28,28-tetramethylundecacyclo[32.6.2.02,29.03,27.05,25.07,24.08,17.011,16.018,23.031,41.038,42]dotetraconta-1(41),2(29),3(27),4,7(24),8(17),9,11,13,15,18,20,22,25,30,32,34(42),35,37,39-icosaene
CID 160987460
4-(N-[4'-(4-cyano-N-(2,4-dimethylphenyl)anilino)-9,9'-spirobi[fluorene]-4-yl]-2,4-dimethylanilino)benzonitrile
CID 123451045

Frequently Asked Questions

What is the IUPAC name of 4-(N-[19-[4-(cyanomethyl)-N-(2,4-dimethylphenyl)anilino]-12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl]-2,4-dimethylanilino)benzonitrile?
The IUPAC name of 4-(N-[19-[4-(cyanomethyl)-N-(2,4-dimethylphenyl)anilino]-12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl]-2,4-dimethylanilino)benzonitrile (CID 123676563) is 4-(N-[19-[4-(cyanomethyl)-N-(2,4-dimethylphenyl)anilino]-12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl]-2,4-dimethylanilino)benzonitrile.
What is the SMILES notation for 4-(N-[19-[4-(cyanomethyl)-N-(2,4-dimethylphenyl)anilino]-12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl]-2,4-dimethylanilino)benzonitrile?
The canonical SMILES for 4-(N-[19-[4-(cyanomethyl)-N-(2,4-dimethylphenyl)anilino]-12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl]-2,4-dimethylanilino)benzonitrile is Cc1ccc(N(c2ccc(CC#N)cc2)c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)C(C)(C)c2cc(N(c3ccc(C#N)cc3)c3ccc(C)cc3C)c3ccccc3c2-4)c(C)c1.
What is the InChIKey of 4-(N-[19-[4-(cyanomethyl)-N-(2,4-dimethylphenyl)anilino]-12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl]-2,4-dimethylanilino)benzonitrile?
The InChIKey is UVMBPRXKKMMZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H50N4/c1-36-13-25-54(38(3)29-36)62(42-19-15-40(16-20-42)27-28-60)44-23-24-45-48-32-52-49(33-51(48)58(5,6)50(45)31-44)57-47-12-10-9-11-46(47)56(34-53(57)59(52,7)8)63(43-21-17-41(35-61)18-22-43)55-26-14-37(2)30-39(55)4/h9-26,29-34H,27H2,1-8H3.
What are the key properties of 4-(N-[19-[4-(cyanomethyl)-N-(2,4-dimethylphenyl)anilino]-12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl]-2,4-dimethylanilino)benzonitrile?
4-(N-[19-[4-(cyanomethyl)-N-(2,4-dimethylphenyl)anilino]-12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl]-2,4-dimethylanilino)benzonitrile has a molecular weight of 815.08 g/mol, XLogP of 15.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[19-[4-(cyanomethyl)-N-(2,4-dimethylphenyl)anilino]-12,12,22,22-tetramethyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaenyl]-2,4-dimethylanilino)benzonitrile is sourced from PubChem (CID 123676563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).