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

C36H17N7 — CID 169061480

IUPAC4-[4-[N-(3-cyano-5-isocyanophenyl)-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(N(c2ccc(-c3ccc(C#N)c(C#N)c3)cc2)c2ccc(-c3ccc([N+]#[C-])c([N+]#[C-])c3)cc2)c1
InChIInChI=1S/C36H17N7/c1-40-31-16-24(21-37)17-34(20-31)43(32-11-6-25(7-12-32)27-4-5-29(22-38)30(18-27)23-39)33-13-8-26(9-14-33)28-10-15-35(41-2)36(19-28)42-3/h4-20H
InChIKeyUDCXCBKDAYXSMZ-UHFFFAOYSA-N
MW547.58 g/mol
LogP9.76
Rot. Bonds5

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

4-[4-[N-(3-cyano-5-isocyanophenyl)-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile (PubChem CID 169061480) has the molecular formula C36H17N7 and a molecular weight of 547.58 g/mol. Its IUPAC name is 4-[4-[N-(3-cyano-5-isocyanophenyl)-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[4-[N-(3-cyano-5-isocyanophenyl)-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile
PubChem CID169061480
Molecular FormulaC36H17N7
Molecular Weight547.58 g/mol
Exact Mass547.15
IUPAC Name4-[4-[N-(3-cyano-5-isocyanophenyl)-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(N(c2ccc(-c3ccc(C#N)c(C#N)c3)cc2)c2ccc(-c3ccc([N+]#[C-])c([N+]#[C-])c3)cc2)c1
InChIInChI=1S/C36H17N7/c1-40-31-16-24(21-37)17-34(20-31)43(32-11-6-25(7-12-32)27-4-5-29(22-38)30(18-27)23-39)33-13-8-26(9-14-33)28-10-15-35(41-2)36(19-28)42-3/h4-20H
InChIKeyUDCXCBKDAYXSMZ-UHFFFAOYSA-N
XLogP9.76
TPSA87.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 59.76
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-[4-(3-cyano-5-isocyanophenyl)phenyl]-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile
CID 169061626
5-[4-[N,4-bis(3-cyano-5-isocyanophenyl)anilino]phenyl]benzene-1,3-dicarbonitrile
CID 169061473
4-[4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile
CID 169061456
4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]benzene-1,2-dicarbonitrile
CID 169061564
3-(4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)anilino)-5-isocyanobenzonitrile
CID 169061570
3-(4-dibenzofuran-4-yl-N-(3,4-diisocyanophenyl)anilino)-5-isocyanobenzonitrile
CID 169061326
4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile
CID 169061616
4-[4-[4-(3,4-dicyanophenyl)phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 21219307
3-[4-[N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]phenyl]-5-isocyanobenzonitrile
CID 169061499
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
4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]-N-[4-[4-(4-cyanophenyl)phenyl]phenyl]anilino]phenyl]phenyl]benzonitrile
CID 122213213

Frequently Asked Questions

What is the IUPAC name of 4-[4-[N-(3-cyano-5-isocyanophenyl)-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[4-[N-(3-cyano-5-isocyanophenyl)-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile (CID 169061480) is 4-[4-[N-(3-cyano-5-isocyanophenyl)-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[4-[N-(3-cyano-5-isocyanophenyl)-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[4-[N-(3-cyano-5-isocyanophenyl)-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile is [C-]#[N+]c1cc(C#N)cc(N(c2ccc(-c3ccc(C#N)c(C#N)c3)cc2)c2ccc(-c3ccc([N+]#[C-])c([N+]#[C-])c3)cc2)c1.
What is the InChIKey of 4-[4-[N-(3-cyano-5-isocyanophenyl)-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile?
The InChIKey is UDCXCBKDAYXSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H17N7/c1-40-31-16-24(21-37)17-34(20-31)43(32-11-6-25(7-12-32)27-4-5-29(22-38)30(18-27)23-39)33-13-8-26(9-14-33)28-10-15-35(41-2)36(19-28)42-3/h4-20H.
What are the key properties of 4-[4-[N-(3-cyano-5-isocyanophenyl)-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile?
4-[4-[N-(3-cyano-5-isocyanophenyl)-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile has a molecular weight of 547.58 g/mol, XLogP of 9.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[N-(3-cyano-5-isocyanophenyl)-4-(3,4-diisocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 169061480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).