4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-phenylphenyl]-2,4-dimethylanilino)pyren-1-yl]-2,4-dimethylanilino)-5-phenylphenyl]benzonitrile

C70H50N4 — CID 88940070

IUPAC4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-phenylphenyl]-2,4-dimethylanilino)pyren-1-yl]-2,4-dimethylanilino)-5-phenylphenyl]benzonitrile
SMILESCc1ccc(N(c2cc(-c3ccccc3)cc(-c3ccc(C#N)cc3)c2)c2ccc3ccc4c(N(c5cc(-c6ccccc6)cc(-c6ccc(C#N)cc6)c5)c5ccc(C)cc5C)ccc5ccc2c3c54)c(C)c1
InChIInChI=1S/C70H50N4/c1-45-15-31-65(47(3)35-45)73(61-39-57(51-11-7-5-8-12-51)37-59(41-61)53-21-17-49(43-71)18-22-53)67-33-27-55-26-30-64-68(34-28-56-25-29-63(67)69(55)70(56)64)74(66-32-16-46(2)36-48(66)4)62-40-58(52-13-9-6-10-14-52)38-60(42-62)54-23-19-50(44-72)20-24-54/h5-42H,1-4H3
InChIKeyMOLPWONJBKXNOY-UHFFFAOYSA-N
MW947.20 g/mol
LogP19.17
Rot. Bonds10

About 4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-phenylphenyl]-2,4-dimethylanilino)pyren-1-yl]-2,4-dimethylanilino)-5-phenylphenyl]benzonitrile

4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-phenylphenyl]-2,4-dimethylanilino)pyren-1-yl]-2,4-dimethylanilino)-5-phenylphenyl]benzonitrile (PubChem CID 88940070) has the molecular formula C70H50N4 and a molecular weight of 947.20 g/mol. Its IUPAC name is 4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-phenylphenyl]-2,4-dimethylanilino)pyren-1-yl]-2,4-dimethylanilino)-5-phenylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-phenylphenyl]-2,4-dimethylanilino)pyren-1-yl]-2,4-dimethylanilino)-5-phenylphenyl]benzonitrile
PubChem CID88940070
Molecular FormulaC70H50N4
Molecular Weight947.20 g/mol
Exact Mass946.40
IUPAC Name4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-phenylphenyl]-2,4-dimethylanilino)pyren-1-yl]-2,4-dimethylanilino)-5-phenylphenyl]benzonitrile
SMILESCc1ccc(N(c2cc(-c3ccccc3)cc(-c3ccc(C#N)cc3)c2)c2ccc3ccc4c(N(c5cc(-c6ccccc6)cc(-c6ccc(C#N)cc6)c5)c5ccc(C)cc5C)ccc5ccc2c3c54)c(C)c1
InChIInChI=1S/C70H50N4/c1-45-15-31-65(47(3)35-45)73(61-39-57(51-11-7-5-8-12-51)37-59(41-61)53-21-17-49(43-71)18-22-53)67-33-27-55-26-30-64-68(34-28-56-25-29-63(67)69(55)70(56)64)74(66-32-16-46(2)36-48(66)4)62-40-58(52-13-9-6-10-14-52)38-60(42-62)54-23-19-50(44-72)20-24-54/h5-42H,1-4H3
InChIKeyMOLPWONJBKXNOY-UHFFFAOYSA-N
XLogP19.17
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.20
LogP ≤ 519.17
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-[3-(N-[6-(N-[3-(4-isocyanophenyl)-5-phenylphenyl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-5-phenylphenyl]benzonitrile
CID 58322407
1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)pyrene-1,6-diamine
CID 129062606
1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(2,4-dimethylphenyl)pyrene-1,6-diamine;1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine
CID 158504513
4-[[6-(4-cyano-N-(2,7-dimethylnaphthalen-1-yl)anilino)pyren-1-yl]-(2,7-dimethylnaphthalen-1-yl)amino]benzonitrile
CID 153440222
1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58322160
4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(4-phenylphenyl)anilino]benzonitrile
CID 88985196
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine
CID 129062537
1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;1-N,6-N-bis[3,5-bis(2-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 159632080
1-N,6-N-bis(2,4-dimethylphenyl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine
CID 59357994
4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)phenyl]-4-ethylanilino)pyren-1-yl]-4-ethylanilino)-5-(4-isocyanophenyl)phenyl]benzonitrile
CID 58322387
1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(4-tert-butylphenyl)pyrene-1,6-diamine
CID 58322518
4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-methylphenyl)anilino]benzonitrile
CID 88985060

Frequently Asked Questions

What is the IUPAC name of 4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-phenylphenyl]-2,4-dimethylanilino)pyren-1-yl]-2,4-dimethylanilino)-5-phenylphenyl]benzonitrile?
The IUPAC name of 4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-phenylphenyl]-2,4-dimethylanilino)pyren-1-yl]-2,4-dimethylanilino)-5-phenylphenyl]benzonitrile (CID 88940070) is 4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-phenylphenyl]-2,4-dimethylanilino)pyren-1-yl]-2,4-dimethylanilino)-5-phenylphenyl]benzonitrile.
What is the SMILES notation for 4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-phenylphenyl]-2,4-dimethylanilino)pyren-1-yl]-2,4-dimethylanilino)-5-phenylphenyl]benzonitrile?
The canonical SMILES for 4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-phenylphenyl]-2,4-dimethylanilino)pyren-1-yl]-2,4-dimethylanilino)-5-phenylphenyl]benzonitrile is Cc1ccc(N(c2cc(-c3ccccc3)cc(-c3ccc(C#N)cc3)c2)c2ccc3ccc4c(N(c5cc(-c6ccccc6)cc(-c6ccc(C#N)cc6)c5)c5ccc(C)cc5C)ccc5ccc2c3c54)c(C)c1.
What is the InChIKey of 4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-phenylphenyl]-2,4-dimethylanilino)pyren-1-yl]-2,4-dimethylanilino)-5-phenylphenyl]benzonitrile?
The InChIKey is MOLPWONJBKXNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H50N4/c1-45-15-31-65(47(3)35-45)73(61-39-57(51-11-7-5-8-12-51)37-59(41-61)53-21-17-49(43-71)18-22-53)67-33-27-55-26-30-64-68(34-28-56-25-29-63(67)69(55)70(56)64)74(66-32-16-46(2)36-48(66)4)62-40-58(52-13-9-6-10-14-52)38-60(42-62)54-23-19-50(44-72)20-24-54/h5-42H,1-4H3.
What are the key properties of 4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-phenylphenyl]-2,4-dimethylanilino)pyren-1-yl]-2,4-dimethylanilino)-5-phenylphenyl]benzonitrile?
4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-phenylphenyl]-2,4-dimethylanilino)pyren-1-yl]-2,4-dimethylanilino)-5-phenylphenyl]benzonitrile has a molecular weight of 947.20 g/mol, XLogP of 19.17, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-phenylphenyl]-2,4-dimethylanilino)pyren-1-yl]-2,4-dimethylanilino)-5-phenylphenyl]benzonitrile is sourced from PubChem (CID 88940070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).