4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile

C33H20N4 — CID 169061616

IUPAC4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(N(c3ccc(C#N)cc3)c3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C33H20N4/c1-36-30-14-8-27(9-15-30)29-12-20-33(21-13-29)37(31-16-4-25(23-35)5-17-31)32-18-10-28(11-19-32)26-6-2-24(22-34)3-7-26/h2-21H
InChIKeyOEHMVJGVELJJNV-UHFFFAOYSA-N
MW472.55 g/mol
LogP8.78
Rot. Bonds5

About 4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile

4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile (PubChem CID 169061616) has the molecular formula C33H20N4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile
PubChem CID169061616
Molecular FormulaC33H20N4
Molecular Weight472.55 g/mol
Exact Mass472.17
IUPAC Name4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(N(c3ccc(C#N)cc3)c3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C33H20N4/c1-36-30-14-8-27(9-15-30)29-12-20-33(21-13-29)37(31-16-4-25(23-35)5-17-31)32-18-10-28(11-19-32)26-6-2-24(22-34)3-7-26/h2-21H
InChIKeyOEHMVJGVELJJNV-UHFFFAOYSA-N
XLogP8.78
TPSA55.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-isocyanophenyl)benzonitrile
CID 22899905
4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]-N-[4-[4-(4-cyanophenyl)phenyl]phenyl]anilino]phenyl]phenyl]benzonitrile
CID 122213213
5-[4-[N,4-bis(3-cyano-5-isocyanophenyl)anilino]phenyl]benzene-1,3-dicarbonitrile
CID 169061473
6-N,18-N-diphenyl-6-N,18-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;6-N,18-N-diphenyl-6-N,18-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine;4-(N-[18-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)benzonitrile
CID 157427097
4-(N-[12-(N-(4-isocyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile
CID 58050641
4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 140889097
CID 59711145
CID 59711145
4-[[6-[(E)-2-[6-(4-isocyano-N-naphthalen-2-ylanilino)naphthalen-2-yl]ethenyl]naphthalen-2-yl]-naphthalen-2-ylamino]benzonitrile
CID 140926325
2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile
CID 58954381
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
3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]-2,4-bis(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile
CID 122606818
4-(4-cyano-N-[23-(4-cyano-N-(4-isocyanophenyl)anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]anilino)benzonitrile
CID 155644962

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile?
The IUPAC name of 4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile (CID 169061616) is 4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile?
The canonical SMILES for 4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile is [C-]#[N+]c1ccc(-c2ccc(N(c3ccc(C#N)cc3)c3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile?
The InChIKey is OEHMVJGVELJJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N4/c1-36-30-14-8-27(9-15-30)29-12-20-33(21-13-29)37(31-16-4-25(23-35)5-17-31)32-18-10-28(11-19-32)26-6-2-24(22-34)3-7-26/h2-21H.
What are the key properties of 4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile?
4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile has a molecular weight of 472.55 g/mol, XLogP of 8.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile is sourced from PubChem (CID 169061616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).