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

C52H37N3 — CID 118360262

IUPAC4-(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
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2cc3c4ccccc4c(N(c4ccccc4)c4ccc(C#N)cc4)cc3c3cccc1c23
InChIInChI=1S/C52H37N3/c1-52(2)48-24-14-23-44-46-33-50(55(38-19-10-5-11-20-38)39-27-25-35(34-53)26-28-39)43-22-13-12-21-41(43)45(46)32-47(51(44)48)42-30-29-40(31-49(42)52)54(36-15-6-3-7-16-36)37-17-8-4-9-18-37/h3-33H,1-2H3
InChIKeyGCAPUWDBAYQSPA-UHFFFAOYSA-N
MW703.89 g/mol
LogP14.26
Rot. Bonds6

About 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

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 (PubChem CID 118360262) has the molecular formula C52H37N3 and a molecular weight of 703.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID118360262
Molecular FormulaC52H37N3
Molecular Weight703.89 g/mol
Exact Mass703.30
IUPAC Name4-(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
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2cc3c4ccccc4c(N(c4ccccc4)c4ccc(C#N)cc4)cc3c3cccc1c23
InChIInChI=1S/C52H37N3/c1-52(2)48-24-14-23-44-46-33-50(55(38-19-10-5-11-20-38)39-27-25-35(34-53)26-28-39)43-22-13-12-21-41(43)45(46)32-47(51(44)48)42-30-29-40(31-49(42)52)54(36-15-6-3-7-16-36)37-17-8-4-9-18-37/h3-33H,1-2H3
InChIKeyGCAPUWDBAYQSPA-UHFFFAOYSA-N
XLogP14.26
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.89
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

20,20-dimethyl-4-N,17-N,17-N-triphenyl-4-N-(4-phenylphenyl)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-dodecaene-4,17-diamine
CID 118360264
4-N,17-N-bis(4-tert-butylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[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-dodecaene-4,17-diamine
CID 118360263
4-N-(3,5-diphenylphenyl)-20,20-dimethyl-4-N,17-N,17-N-triphenylhexacyclo[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-dodecaene-4,17-diamine
CID 118360250
4-N,4-N,17-N,17-N,20,20-hexakis-phenylhexacyclo[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-dodecaene-4,17-diamine
CID 118360252
4-(4-cyano-N-[12-(4-cyano-N-(4-cyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile
CID 88561165
4-(N-[5-(N-(4-isocyanophenyl)anilino)-7,7-dimethylbenzo[g]fluoren-9-yl]anilino)benzonitrile
CID 140722420
4-N,17-N-bis(3,5-diphenylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[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-dodecaene-4,17-diamine;20,20-dimethyl-4-N,17-N-diphenyl-4-N,17-N-bis(9-phenylcarbazol-4-yl)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-dodecaene-4,17-diamine
CID 162111955
4-(4-cyano-N-[9-[2-(4-cyano-N-(4-cyanophenyl)anilino)-9-methylfluoren-9-yl]-9-methylfluoren-2-yl]anilino)benzonitrile
CID 134442098
N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-amine
CID 134528078
4-[N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylcarbazol-3-yl)anilino]benzonitrile
CID 122659674
5-N-(9,9-dimethylfluoren-2-yl)-2-N',2-N',5-N-triphenylspiro[benzo[a]fluorene-11,9'-fluorene]-2',5-diamine
CID 168775186
8,8-dimethyl-5-N,16-N-diphenyl-5-N,16-N-bis(4-phenylphenyl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 118633470

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2cc3c4ccccc4c(N(c4ccccc4)c4ccc(C#N)cc4)cc3c3cccc1c23.
What is the InChIKey of 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?
The InChIKey is GCAPUWDBAYQSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N3/c1-52(2)48-24-14-23-44-46-33-50(55(38-19-10-5-11-20-38)39-27-25-35(34-53)26-28-39)43-22-13-12-21-41(43)45(46)32-47(51(44)48)42-30-29-40(31-49(42)52)54(36-15-6-3-7-16-36)37-17-8-4-9-18-37/h3-33H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 703.89 g/mol, XLogP of 14.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118360262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).