5-(N-[6-(N-(3-cyano-4-fluorophenyl)anilino)pyren-1-yl]anilino)-2-fluorobenzonitrile

C42H24F2N4 — CID 72534390

IUPAC5-(N-[6-(N-(3-cyano-4-fluorophenyl)anilino)pyren-1-yl]anilino)-2-fluorobenzonitrile
SMILESN#Cc1cc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc(F)c(C#N)c5)ccc5ccc2c3c54)ccc1F
InChIInChI=1S/C42H24F2N4/c43-37-19-15-33(23-29(37)25-45)47(31-7-3-1-4-8-31)39-21-13-27-12-18-36-40(22-14-28-11-17-35(39)41(27)42(28)36)48(32-9-5-2-6-10-32)34-16-20-38(44)30(24-34)26-46/h1-24H
InChIKeyGVZRWYWIMOUOIG-UHFFFAOYSA-N
MW622.68 g/mol
LogP11.55
Rot. Bonds6

About 5-(N-[6-(N-(3-cyano-4-fluorophenyl)anilino)pyren-1-yl]anilino)-2-fluorobenzonitrile

5-(N-[6-(N-(3-cyano-4-fluorophenyl)anilino)pyren-1-yl]anilino)-2-fluorobenzonitrile (PubChem CID 72534390) has the molecular formula C42H24F2N4 and a molecular weight of 622.68 g/mol. Its IUPAC name is 5-(N-[6-(N-(3-cyano-4-fluorophenyl)anilino)pyren-1-yl]anilino)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(N-[6-(N-(3-cyano-4-fluorophenyl)anilino)pyren-1-yl]anilino)-2-fluorobenzonitrile
PubChem CID72534390
Molecular FormulaC42H24F2N4
Molecular Weight622.68 g/mol
Exact Mass622.20
IUPAC Name5-(N-[6-(N-(3-cyano-4-fluorophenyl)anilino)pyren-1-yl]anilino)-2-fluorobenzonitrile
SMILESN#Cc1cc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc(F)c(C#N)c5)ccc5ccc2c3c54)ccc1F
InChIInChI=1S/C42H24F2N4/c43-37-19-15-33(23-29(37)25-45)47(31-7-3-1-4-8-31)39-21-13-27-12-18-36-40(22-14-28-11-17-35(39)41(27)42(28)36)48(32-9-5-2-6-10-32)34-16-20-38(44)30(24-34)26-46/h1-24H
InChIKeyGVZRWYWIMOUOIG-UHFFFAOYSA-N
XLogP11.55
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.68
LogP ≤ 511.55
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

1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
2-[3-(N-[6-(N-[3,5-bis(2-cyanophenyl)-2-fluorophenyl]anilino)pyren-1-yl]anilino)-5-(2-cyanophenyl)-4-fluorophenyl]benzonitrile
CID 59357904
N-(4-chlorophenyl)-N-phenylpyren-1-amine
CID 88558472
4-(N-[6-(4-cyano-N-(3,4-difluoro-5-phenylphenyl)anilino)pyren-1-yl]-3,4-difluoro-5-phenylanilino)benzonitrile
CID 88985078
1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58322348
1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 143254467
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59260496
1-N,6-N-bis[3-(3,5-diphenylphenyl)phenyl]-1-N,6-N-bis[4-(3-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-bis[4-(3,5-diphenylphenyl)phenyl]-1-N,6-N-bis[3-(3-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-bis[3-(3-phenylphenyl)phenyl]-1-N,6-N-bis[4-(3-phenylphenyl)phenyl]pyrene-1,6-diamine
CID 163898864
4-[2-(4-cyanophenyl)-5-(N-[6-(N-[4-(4-cyanophenyl)-2-fluoro-5-(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-4-fluorophenyl]benzonitrile
CID 59357839
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,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine
CID 59027571
2-[4-(N-[6-(N-[2-(2-cyanophenyl)-6-fluoro-4-(2-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-3-fluoro-5-(2-isocyanophenyl)phenyl]benzonitrile
CID 59357710

Frequently Asked Questions

What is the IUPAC name of 5-(N-[6-(N-(3-cyano-4-fluorophenyl)anilino)pyren-1-yl]anilino)-2-fluorobenzonitrile?
The IUPAC name of 5-(N-[6-(N-(3-cyano-4-fluorophenyl)anilino)pyren-1-yl]anilino)-2-fluorobenzonitrile (CID 72534390) is 5-(N-[6-(N-(3-cyano-4-fluorophenyl)anilino)pyren-1-yl]anilino)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(N-[6-(N-(3-cyano-4-fluorophenyl)anilino)pyren-1-yl]anilino)-2-fluorobenzonitrile?
The canonical SMILES for 5-(N-[6-(N-(3-cyano-4-fluorophenyl)anilino)pyren-1-yl]anilino)-2-fluorobenzonitrile is N#Cc1cc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc(F)c(C#N)c5)ccc5ccc2c3c54)ccc1F.
What is the InChIKey of 5-(N-[6-(N-(3-cyano-4-fluorophenyl)anilino)pyren-1-yl]anilino)-2-fluorobenzonitrile?
The InChIKey is GVZRWYWIMOUOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24F2N4/c43-37-19-15-33(23-29(37)25-45)47(31-7-3-1-4-8-31)39-21-13-27-12-18-36-40(22-14-28-11-17-35(39)41(27)42(28)36)48(32-9-5-2-6-10-32)34-16-20-38(44)30(24-34)26-46/h1-24H.
What are the key properties of 5-(N-[6-(N-(3-cyano-4-fluorophenyl)anilino)pyren-1-yl]anilino)-2-fluorobenzonitrile?
5-(N-[6-(N-(3-cyano-4-fluorophenyl)anilino)pyren-1-yl]anilino)-2-fluorobenzonitrile has a molecular weight of 622.68 g/mol, XLogP of 11.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N-[6-(N-(3-cyano-4-fluorophenyl)anilino)pyren-1-yl]anilino)-2-fluorobenzonitrile is sourced from PubChem (CID 72534390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).