4-(N-(7-methylpyren-2-yl)anilino)benzonitrile

C30H20N2 — CID 90308046

IUPAC4-(N-(7-methylpyren-2-yl)anilino)benzonitrile
SMILESCc1cc2ccc3cc(N(c4ccccc4)c4ccc(C#N)cc4)cc4ccc(c1)c2c34
InChIInChI=1S/C30H20N2/c1-20-15-22-9-11-24-17-28(18-25-12-10-23(16-20)29(22)30(24)25)32(26-5-3-2-4-6-26)27-13-7-21(19-31)8-14-27/h2-18H,1H3
InChIKeyUSKSYMZVHTXEAU-UHFFFAOYSA-N
MW408.50 g/mol
LogP8.23
Rot. Bonds3

About 4-(N-(7-methylpyren-2-yl)anilino)benzonitrile

4-(N-(7-methylpyren-2-yl)anilino)benzonitrile (PubChem CID 90308046) has the molecular formula C30H20N2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 4-(N-(7-methylpyren-2-yl)anilino)benzonitrile.

Molecular Properties

Compound Name4-(N-(7-methylpyren-2-yl)anilino)benzonitrile
PubChem CID90308046
Molecular FormulaC30H20N2
Molecular Weight408.50 g/mol
Exact Mass408.16
IUPAC Name4-(N-(7-methylpyren-2-yl)anilino)benzonitrile
SMILESCc1cc2ccc3cc(N(c4ccccc4)c4ccc(C#N)cc4)cc4ccc(c1)c2c34
InChIInChI=1S/C30H20N2/c1-20-15-22-9-11-24-17-28(18-25-12-10-23(16-20)29(22)30(24)25)32(26-5-3-2-4-6-26)27-13-7-21(19-31)8-14-27/h2-18H,1H3
InChIKeyUSKSYMZVHTXEAU-UHFFFAOYSA-N
XLogP8.23
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-cyano-N-[13-(N-phenylanilino)-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-6-yl]anilino)benzonitrile
CID 155600058
3-[N-methyl-4-(N-(4-methylphenyl)anilino)anilino]benzonitrile;4-[N-methyl-4-(N-(4-methylphenyl)anilino)anilino]benzonitrile;1-N-methyl-4-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 158097800
4-[4-[4-(4-cyanophenyl)-3-methyl-N-[3-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]anilino]-2-methylphenyl]benzonitrile
CID 122435879
4-(N-[17-(N-(4-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)benzonitrile
CID 146497317
2-N,7-N-diphenyl-2-N,7-N-bis(4-phenylphenyl)pyrene-2,7-diamine
CID 59260457
5,21-bis(N-phenylanilino)decacyclo[15.15.2.13,7.119,23.02,12.013,34.018,28.029,33.011,36.027,35]hexatriaconta-1(32),2(12),3(36),4,6,8,10,13(34),14,16,18(28),19(35),20,22,24,26,29(33),30-octadecaene-15,31-dicarbonitrile
CID 164933349
4-[N-naphthalen-2-yl-4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]anilino]benzonitrile
CID 90837425
3,5-dimethyl-N,N-diphenylaniline
CID 10516410
4-[6-(N-naphthalen-2-ylanilino)-10-phenyl-2-(N-phenylanilino)anthracen-9-yl]benzonitrile
CID 89061094
4-(N-[4-[10-(4-fluorophenyl)-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]phenyl]anilino)benzonitrile
CID 90307949
4-(N-[3-carbazol-9-yl-5-(3,6-dimethylcarbazol-9-yl)phenyl]-4-cyanoanilino)benzonitrile
CID 154990023
4-[[7-(4-cyano-N-dibenzofuran-4-ylanilino)pyren-2-yl]-dibenzofuran-4-ylamino]benzonitrile
CID 129082360

Frequently Asked Questions

What is the IUPAC name of 4-(N-(7-methylpyren-2-yl)anilino)benzonitrile?
The IUPAC name of 4-(N-(7-methylpyren-2-yl)anilino)benzonitrile (CID 90308046) is 4-(N-(7-methylpyren-2-yl)anilino)benzonitrile.
What is the SMILES notation for 4-(N-(7-methylpyren-2-yl)anilino)benzonitrile?
The canonical SMILES for 4-(N-(7-methylpyren-2-yl)anilino)benzonitrile is Cc1cc2ccc3cc(N(c4ccccc4)c4ccc(C#N)cc4)cc4ccc(c1)c2c34.
What is the InChIKey of 4-(N-(7-methylpyren-2-yl)anilino)benzonitrile?
The InChIKey is USKSYMZVHTXEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2/c1-20-15-22-9-11-24-17-28(18-25-12-10-23(16-20)29(22)30(24)25)32(26-5-3-2-4-6-26)27-13-7-21(19-31)8-14-27/h2-18H,1H3.
What are the key properties of 4-(N-(7-methylpyren-2-yl)anilino)benzonitrile?
4-(N-(7-methylpyren-2-yl)anilino)benzonitrile has a molecular weight of 408.50 g/mol, XLogP of 8.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-(7-methylpyren-2-yl)anilino)benzonitrile is sourced from PubChem (CID 90308046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).