4-[[12-(4-cyano-N-naphthalen-2-ylanilino)-3,9-di(propan-2-yl)chrysen-6-yl]-naphthalen-2-ylamino]benzonitrile

C58H44N4 — CID 140926307

IUPAC4-[[12-(4-cyano-N-naphthalen-2-ylanilino)-3,9-di(propan-2-yl)chrysen-6-yl]-naphthalen-2-ylamino]benzonitrile
SMILESCC(C)c1ccc2c(N(c3ccc(C#N)cc3)c3ccc4ccccc4c3)cc3c4cc(C(C)C)ccc4c(N(c4ccc(C#N)cc4)c4ccc5ccccc5c4)cc3c2c1
InChIInChI=1S/C58H44N4/c1-37(2)43-19-27-51-53(31-43)55-33-58(62(48-23-15-40(36-60)16-24-48)50-26-18-42-10-6-8-12-46(42)30-50)52-28-20-44(38(3)4)32-54(52)56(55)34-57(51)61(47-21-13-39(35-59)14-22-47)49-25-17-41-9-5-7-11-45(41)29-49/h5-34,37-38H,1-4H3
InChIKeyJHNYEPCYDHODBB-UHFFFAOYSA-N
MW797.02 g/mol
LogP16.38
Rot. Bonds8

About 4-[[12-(4-cyano-N-naphthalen-2-ylanilino)-3,9-di(propan-2-yl)chrysen-6-yl]-naphthalen-2-ylamino]benzonitrile

4-[[12-(4-cyano-N-naphthalen-2-ylanilino)-3,9-di(propan-2-yl)chrysen-6-yl]-naphthalen-2-ylamino]benzonitrile (PubChem CID 140926307) has the molecular formula C58H44N4 and a molecular weight of 797.02 g/mol. Its IUPAC name is 4-[[12-(4-cyano-N-naphthalen-2-ylanilino)-3,9-di(propan-2-yl)chrysen-6-yl]-naphthalen-2-ylamino]benzonitrile.

Molecular Properties

Compound Name4-[[12-(4-cyano-N-naphthalen-2-ylanilino)-3,9-di(propan-2-yl)chrysen-6-yl]-naphthalen-2-ylamino]benzonitrile
PubChem CID140926307
Molecular FormulaC58H44N4
Molecular Weight797.02 g/mol
Exact Mass796.36
IUPAC Name4-[[12-(4-cyano-N-naphthalen-2-ylanilino)-3,9-di(propan-2-yl)chrysen-6-yl]-naphthalen-2-ylamino]benzonitrile
SMILESCC(C)c1ccc2c(N(c3ccc(C#N)cc3)c3ccc4ccccc4c3)cc3c4cc(C(C)C)ccc4c(N(c4ccc(C#N)cc4)c4ccc5ccccc5c4)cc3c2c1
InChIInChI=1S/C58H44N4/c1-37(2)43-19-27-51-53(31-43)55-33-58(62(48-23-15-40(36-60)16-24-48)50-26-18-42-10-6-8-12-46(42)30-50)52-28-20-44(38(3)4)32-54(52)56(55)34-57(51)61(47-21-13-39(35-59)14-22-47)49-25-17-41-9-5-7-11-45(41)29-49/h5-34,37-38H,1-4H3
InChIKeyJHNYEPCYDHODBB-UHFFFAOYSA-N
XLogP16.38
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.02
LogP ≤ 516.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(N-[12-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)chrysen-6-yl]-4-propan-2-ylanilino)benzonitrile
CID 58050602
4-(4-cyano-N-[12-(4-cyano-N-(4-cyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile
CID 88561165
4-(N-[6-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-3,8-dimethylpyren-1-yl]-4-propan-2-ylanilino)benzonitrile
CID 88561154
9,20-bis(N-naphthalen-2-ylanilino)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile
CID 59805359
4-(N-[6-(4-cyano-N-(4-cyanophenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)benzonitrile
CID 122416635
4-[6-(N-naphthalen-2-ylanilino)-10-phenyl-2-(N-phenylanilino)anthracen-9-yl]benzonitrile
CID 89061094
3-[N-methyl-4-(N-naphthalen-1-yl-4-phenylanilino)anilino]benzonitrile;4-[N-methyl-4-(N-naphthalen-1-yl-4-phenylanilino)anilino]benzonitrile;1-N-methyl-4-N-naphthalen-2-yl-1-N-phenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 161201075
4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-N-naphthalen-2-ylanilino]benzonitrile
CID 90336290
6-N,12-N-bis(3,4-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine
CID 59515013
4-[[4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)naphthalen-1-yl]-naphthalen-2-ylamino]benzonitrile
CID 121419347
6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3,4-dimethylphenyl)-3,9-di(propan-2-yl)chrysene-6,12-diamine
CID 59793019
3-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzonitrile
CID 139836220

Frequently Asked Questions

What is the IUPAC name of 4-[[12-(4-cyano-N-naphthalen-2-ylanilino)-3,9-di(propan-2-yl)chrysen-6-yl]-naphthalen-2-ylamino]benzonitrile?
The IUPAC name of 4-[[12-(4-cyano-N-naphthalen-2-ylanilino)-3,9-di(propan-2-yl)chrysen-6-yl]-naphthalen-2-ylamino]benzonitrile (CID 140926307) is 4-[[12-(4-cyano-N-naphthalen-2-ylanilino)-3,9-di(propan-2-yl)chrysen-6-yl]-naphthalen-2-ylamino]benzonitrile.
What is the SMILES notation for 4-[[12-(4-cyano-N-naphthalen-2-ylanilino)-3,9-di(propan-2-yl)chrysen-6-yl]-naphthalen-2-ylamino]benzonitrile?
The canonical SMILES for 4-[[12-(4-cyano-N-naphthalen-2-ylanilino)-3,9-di(propan-2-yl)chrysen-6-yl]-naphthalen-2-ylamino]benzonitrile is CC(C)c1ccc2c(N(c3ccc(C#N)cc3)c3ccc4ccccc4c3)cc3c4cc(C(C)C)ccc4c(N(c4ccc(C#N)cc4)c4ccc5ccccc5c4)cc3c2c1.
What is the InChIKey of 4-[[12-(4-cyano-N-naphthalen-2-ylanilino)-3,9-di(propan-2-yl)chrysen-6-yl]-naphthalen-2-ylamino]benzonitrile?
The InChIKey is JHNYEPCYDHODBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44N4/c1-37(2)43-19-27-51-53(31-43)55-33-58(62(48-23-15-40(36-60)16-24-48)50-26-18-42-10-6-8-12-46(42)30-50)52-28-20-44(38(3)4)32-54(52)56(55)34-57(51)61(47-21-13-39(35-59)14-22-47)49-25-17-41-9-5-7-11-45(41)29-49/h5-34,37-38H,1-4H3.
What are the key properties of 4-[[12-(4-cyano-N-naphthalen-2-ylanilino)-3,9-di(propan-2-yl)chrysen-6-yl]-naphthalen-2-ylamino]benzonitrile?
4-[[12-(4-cyano-N-naphthalen-2-ylanilino)-3,9-di(propan-2-yl)chrysen-6-yl]-naphthalen-2-ylamino]benzonitrile has a molecular weight of 797.02 g/mol, XLogP of 16.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[12-(4-cyano-N-naphthalen-2-ylanilino)-3,9-di(propan-2-yl)chrysen-6-yl]-naphthalen-2-ylamino]benzonitrile is sourced from PubChem (CID 140926307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).