3-[(E)-2-(N-phenylanilino)ethenyl]-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile

C50H34N4 — CID 143438518

IUPAC3-[(E)-2-(N-phenylanilino)ethenyl]-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile
SMILESN#Cc1c(C#N)c2ccc(/C=C/N(c3ccccc3)c3ccccc3)cc2c2cc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc12
InChIInChI=1S/C50H34N4/c51-35-49-45-29-25-38(22-21-37-23-27-44(28-24-37)54(42-17-9-3-10-18-42)43-19-11-4-12-20-43)33-47(45)48-34-39(26-30-46(48)50(49)36-52)31-32-53(40-13-5-1-6-14-40)41-15-7-2-8-16-41/h1-34H/b22-21+,32-31+
InChIKeyZLNQUBVBZPDCLO-JDKSXPNOSA-N
MW690.85 g/mol
LogP13.19
Rot. Bonds9

About 3-[(E)-2-(N-phenylanilino)ethenyl]-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile

3-[(E)-2-(N-phenylanilino)ethenyl]-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile (PubChem CID 143438518) has the molecular formula C50H34N4 and a molecular weight of 690.85 g/mol. Its IUPAC name is 3-[(E)-2-(N-phenylanilino)ethenyl]-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile.

Molecular Properties

Compound Name3-[(E)-2-(N-phenylanilino)ethenyl]-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile
PubChem CID143438518
Molecular FormulaC50H34N4
Molecular Weight690.85 g/mol
Exact Mass690.28
IUPAC Name3-[(E)-2-(N-phenylanilino)ethenyl]-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile
SMILESN#Cc1c(C#N)c2ccc(/C=C/N(c3ccccc3)c3ccccc3)cc2c2cc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc12
InChIInChI=1S/C50H34N4/c51-35-49-45-29-25-38(22-21-37-23-27-44(28-24-37)54(42-17-9-3-10-18-42)43-19-11-4-12-20-43)33-47(45)48-34-39(26-30-46(48)50(49)36-52)31-32-53(40-13-5-1-6-14-40)41-15-7-2-8-16-41/h1-34H/b22-21+,32-31+
InChIKeyZLNQUBVBZPDCLO-JDKSXPNOSA-N
XLogP13.19
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.85
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile
CID 89372299
10-methyl-3-[2-[4-(N-phenylanilino)phenyl]ethenyl]anthracene-9-carbonitrile
CID 89242594
3-methyl-6-[(Z)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile
CID 153112763
4-[(E)-2-[9,10-diphenyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthren-3-yl]ethenyl]-N,N-diphenylaniline
CID 88888011
10-isocyano-6-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9-carbonitrile
CID 152931875
2,5-bis[2-[4-(N-phenylanilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile
CID 57074916
2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile
CID 11297254
N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 177478696
1-N,1-N,4-N-triphenyl-4-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]benzene-1,4-diamine
CID 66641192
N,N-diphenyl-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]aniline
CID 139195314
(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enenitrile
CID 21439549
4-[(E)-2-[26,44-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-3,18,21,36,39,54-hexazatridecacyclo[36.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.040,53.041,46.047,52]tetrapentaconta-1(54),2,4(17),5(10),6,8,11,13,15,18,20,22(35),23(28),24,26,29,31,33,36,38,40(53),41(46),42,44,47,49,51-heptacosaen-8-yl]ethenyl]-N,N-diphenylaniline
CID 102314210

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(N-phenylanilino)ethenyl]-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile?
The IUPAC name of 3-[(E)-2-(N-phenylanilino)ethenyl]-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile (CID 143438518) is 3-[(E)-2-(N-phenylanilino)ethenyl]-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile.
What is the SMILES notation for 3-[(E)-2-(N-phenylanilino)ethenyl]-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile?
The canonical SMILES for 3-[(E)-2-(N-phenylanilino)ethenyl]-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile is N#Cc1c(C#N)c2ccc(/C=C/N(c3ccccc3)c3ccccc3)cc2c2cc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc12.
What is the InChIKey of 3-[(E)-2-(N-phenylanilino)ethenyl]-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile?
The InChIKey is ZLNQUBVBZPDCLO-JDKSXPNOSA-N. The full InChI is InChI=1S/C50H34N4/c51-35-49-45-29-25-38(22-21-37-23-27-44(28-24-37)54(42-17-9-3-10-18-42)43-19-11-4-12-20-43)33-47(45)48-34-39(26-30-46(48)50(49)36-52)31-32-53(40-13-5-1-6-14-40)41-15-7-2-8-16-41/h1-34H/b22-21+,32-31+.
What are the key properties of 3-[(E)-2-(N-phenylanilino)ethenyl]-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile?
3-[(E)-2-(N-phenylanilino)ethenyl]-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile has a molecular weight of 690.85 g/mol, XLogP of 13.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(N-phenylanilino)ethenyl]-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthrene-9,10-dicarbonitrile is sourced from PubChem (CID 143438518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).