4-[4-[N-[4-(3-cyano-5-isocyanophenyl)phenyl]-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile

C42H21N7 — CID 169061626

IUPAC4-[4-[N-[4-(3-cyano-5-isocyanophenyl)phenyl]-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccc(N(c3ccc(-c4ccc(C#N)c(C#N)c4)cc3)c3ccc(-c4ccc([N+]#[C-])c([N+]#[C-])c4)cc3)cc2)c1
InChIInChI=1S/C42H21N7/c1-46-37-21-28(25-43)20-35(23-37)31-10-17-40(18-11-31)49(38-13-6-29(7-14-38)32-4-5-34(26-44)36(22-32)27-45)39-15-8-30(9-16-39)33-12-19-41(47-2)42(24-33)48-3/h4-24H
InChIKeyABHIUTYQHOPRFX-UHFFFAOYSA-N
MW623.68 g/mol
LogP11.42
Rot. Bonds6

About 4-[4-[N-[4-(3-cyano-5-isocyanophenyl)phenyl]-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile

4-[4-[N-[4-(3-cyano-5-isocyanophenyl)phenyl]-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile (PubChem CID 169061626) has the molecular formula C42H21N7 and a molecular weight of 623.68 g/mol. Its IUPAC name is 4-[4-[N-[4-(3-cyano-5-isocyanophenyl)phenyl]-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[4-[N-[4-(3-cyano-5-isocyanophenyl)phenyl]-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile
PubChem CID169061626
Molecular FormulaC42H21N7
Molecular Weight623.68 g/mol
Exact Mass623.19
IUPAC Name4-[4-[N-[4-(3-cyano-5-isocyanophenyl)phenyl]-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccc(N(c3ccc(-c4ccc(C#N)c(C#N)c4)cc3)c3ccc(-c4ccc([N+]#[C-])c([N+]#[C-])c4)cc3)cc2)c1
InChIInChI=1S/C42H21N7/c1-46-37-21-28(25-43)20-35(23-37)31-10-17-40(18-11-31)49(38-13-6-29(7-14-38)32-4-5-34(26-44)36(22-32)27-45)39-15-8-30(9-16-39)33-12-19-41(47-2)42(24-33)48-3/h4-24H
InChIKeyABHIUTYQHOPRFX-UHFFFAOYSA-N
XLogP11.42
TPSA87.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.68
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[N-(3-cyano-5-isocyanophenyl)-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile
CID 169061480
4-[4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile
CID 169061456
5-[4-[N,4-bis(3-cyano-5-isocyanophenyl)anilino]phenyl]benzene-1,3-dicarbonitrile
CID 169061473
4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]benzene-1,2-dicarbonitrile
CID 169061564
4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile
CID 169061616
3-[4-[N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]phenyl]-5-isocyanobenzonitrile
CID 169061499
3-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-cyanoanilino)phenyl]-5-isocyanobenzonitrile
CID 169061454
3-(4-dibenzofuran-4-yl-N-(3,4-diisocyanophenyl)anilino)-5-isocyanobenzonitrile
CID 169061326
3-(4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)anilino)-5-isocyanobenzonitrile
CID 169061570
4-[4-[4-(3,4-dicyanophenyl)phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 21219307
5-[3-[N-[9-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-4-(4-phenylphenyl)anilino]carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 140810338
4-[4-[4-[(3,4-diisocyanophenyl)methyl]phenyl]phenoxy]benzene-1,2-dicarbonitrile
CID 158070713

Frequently Asked Questions

What is the IUPAC name of 4-[4-[N-[4-(3-cyano-5-isocyanophenyl)phenyl]-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[4-[N-[4-(3-cyano-5-isocyanophenyl)phenyl]-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile (CID 169061626) is 4-[4-[N-[4-(3-cyano-5-isocyanophenyl)phenyl]-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[4-[N-[4-(3-cyano-5-isocyanophenyl)phenyl]-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[4-[N-[4-(3-cyano-5-isocyanophenyl)phenyl]-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccc(N(c3ccc(-c4ccc(C#N)c(C#N)c4)cc3)c3ccc(-c4ccc([N+]#[C-])c([N+]#[C-])c4)cc3)cc2)c1.
What is the InChIKey of 4-[4-[N-[4-(3-cyano-5-isocyanophenyl)phenyl]-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile?
The InChIKey is ABHIUTYQHOPRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H21N7/c1-46-37-21-28(25-43)20-35(23-37)31-10-17-40(18-11-31)49(38-13-6-29(7-14-38)32-4-5-34(26-44)36(22-32)27-45)39-15-8-30(9-16-39)33-12-19-41(47-2)42(24-33)48-3/h4-24H.
What are the key properties of 4-[4-[N-[4-(3-cyano-5-isocyanophenyl)phenyl]-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile?
4-[4-[N-[4-(3-cyano-5-isocyanophenyl)phenyl]-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile has a molecular weight of 623.68 g/mol, XLogP of 11.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[N-[4-(3-cyano-5-isocyanophenyl)phenyl]-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 169061626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).