4-(N-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-4-fluoroanilino)benzonitrile;ethane

C39H30FN3 — CID 144777433

IUPAC4-(N-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-4-fluoroanilino)benzonitrile;ethane
SMILESCC.N#Cc1ccc(N(c2ccc(F)cc2)c2ccc3ccc4c(N5CCc6ccccc65)ccc5ccc2c3c54)cc1
InChIInChI=1S/C37H24FN3.C2H6/c38-28-11-15-30(16-12-28)41(29-13-5-24(23-39)6-14-29)35-20-10-27-7-17-31-34(40-22-21-25-3-1-2-4-33(25)40)19-9-26-8-18-32(35)37(27)36(26)31;1-2/h1-20H,21-22H2;1-2H3
InChIKeyOMAMXNVSLQYQDI-UHFFFAOYSA-N
MW559.69 g/mol
LogP10.78
Rot. Bonds4

About 4-(N-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-4-fluoroanilino)benzonitrile;ethane

4-(N-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-4-fluoroanilino)benzonitrile;ethane (PubChem CID 144777433) has the molecular formula C39H30FN3 and a molecular weight of 559.69 g/mol. Its IUPAC name is 4-(N-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-4-fluoroanilino)benzonitrile;ethane.

Molecular Properties

Compound Name4-(N-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-4-fluoroanilino)benzonitrile;ethane
PubChem CID144777433
Molecular FormulaC39H30FN3
Molecular Weight559.69 g/mol
Exact Mass559.24
IUPAC Name4-(N-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-4-fluoroanilino)benzonitrile;ethane
SMILESCC.N#Cc1ccc(N(c2ccc(F)cc2)c2ccc3ccc4c(N5CCc6ccccc65)ccc5ccc2c3c54)cc1
InChIInChI=1S/C37H24FN3.C2H6/c38-28-11-15-30(16-12-28)41(29-13-5-24(23-39)6-14-29)35-20-10-27-7-17-31-34(40-22-21-25-3-1-2-4-33(25)40)19-9-26-8-18-32(35)37(27)36(26)31;1-2/h1-20H,21-22H2;1-2H3
InChIKeyOMAMXNVSLQYQDI-UHFFFAOYSA-N
XLogP10.78
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.69
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(N-[6-(2,3-dihydroindol-1-yl)-4,5-dihydropyren-1-yl]-4-methylanilino)benzonitrile;ethane
CID 144777465
6-(2,3-dihydroindol-1-yl)-N-naphthalen-2-yl-N-phenylpyren-1-amine
CID 90055282
6-(2,3-dihydroindol-1-yl)-N,N-diphenylpyren-1-amine;2-(N-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]anilino)benzonitrile;6-(3,4-dihydro-2H-quinolin-1-yl)-N,N-diphenylpyren-1-amine;2-(N-[6-(3,4-dihydro-2H-quinolin-1-yl)pyren-1-yl]anilino)benzonitrile;6-fluoro-1-[6-(6-fluoro-2,3-dihydroindol-1-yl)pyren-1-yl]-2,3-dihydroindole;6-(6-isocyano-2,3-dihydroindol-1-yl)-N,N-diphenylpyren-1-amine;2-(N-[6-(6-isocyano-2,3-dihydroindol-1-yl)pyren-1-yl]anilino)benzonitrile;1-[6-(6-isocyano-2,3-dihydroindol-1-yl)pyren-1-yl]-2,3-dihydroindole-6-carbonitrile
CID 158281567
4-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-N,N-diphenylnaphthalen-1-amine
CID 90054762
6-(2,3-dihydroindol-1-yl)-N-(2-fluoro-4-naphthalen-2-ylphenyl)-N-phenylpyren-1-amine
CID 90054782
4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile
CID 142691769
4-(N-[6-(4-cyano-N-(3,4-difluoro-5-phenylphenyl)anilino)pyren-1-yl]-3,4-difluoro-5-phenylanilino)benzonitrile
CID 88985078
4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-cyanocyclohexa-1,3-dien-1-yl)anilino)pyren-1-yl]anilino)benzonitrile;ethane
CID 144777447
4-(4-cyano-N-[4-[6-(4-cyano-N-(4-cyanophenyl)anilino)pyren-1-yl]phenyl]anilino)benzonitrile
CID 118516756
4-(N-[6-(5-isocyano-3,3-dimethyl-2H-indol-1-yl)pyren-1-yl]-3,5-dimethylanilino)benzonitrile
CID 153465934
4-[N-[6-(4-cyano-N-[2,4-difluoro-6-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(4-phenylphenyl)anilino]benzonitrile
CID 88985251
3,3-dimethyl-2-phenyl-1-[6-(N-phenylanilino)pyren-1-yl]-2H-indole-5-carbonitrile
CID 90054766

Frequently Asked Questions

What is the IUPAC name of 4-(N-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-4-fluoroanilino)benzonitrile;ethane?
The IUPAC name of 4-(N-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-4-fluoroanilino)benzonitrile;ethane (CID 144777433) is 4-(N-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-4-fluoroanilino)benzonitrile;ethane.
What is the SMILES notation for 4-(N-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-4-fluoroanilino)benzonitrile;ethane?
The canonical SMILES for 4-(N-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-4-fluoroanilino)benzonitrile;ethane is CC.N#Cc1ccc(N(c2ccc(F)cc2)c2ccc3ccc4c(N5CCc6ccccc65)ccc5ccc2c3c54)cc1.
What is the InChIKey of 4-(N-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-4-fluoroanilino)benzonitrile;ethane?
The InChIKey is OMAMXNVSLQYQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24FN3.C2H6/c38-28-11-15-30(16-12-28)41(29-13-5-24(23-39)6-14-29)35-20-10-27-7-17-31-34(40-22-21-25-3-1-2-4-33(25)40)19-9-26-8-18-32(35)37(27)36(26)31;1-2/h1-20H,21-22H2;1-2H3.
What are the key properties of 4-(N-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-4-fluoroanilino)benzonitrile;ethane?
4-(N-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-4-fluoroanilino)benzonitrile;ethane has a molecular weight of 559.69 g/mol, XLogP of 10.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-4-fluoroanilino)benzonitrile;ethane is sourced from PubChem (CID 144777433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).