4-[4-[[4-(3,4-diisocyanophenoxy)phenyl]-phenylphosphoryl]phenoxy]benzene-1,2-dicarbonitrile

C34H19N4O3P — CID 20750525

IUPAC4-[4-[[4-(3,4-diisocyanophenoxy)phenyl]-phenylphosphoryl]phenoxy]benzene-1,2-dicarbonitrile
SMILES[C-]#[N+]c1ccc(Oc2ccc(P(=O)(c3ccccc3)c3ccc(Oc4ccc(C#N)c(C#N)c4)cc3)cc2)cc1[N+]#[C-]
InChIInChI=1S/C34H19N4O3P/c1-37-33-19-14-29(21-34(33)38-2)41-27-12-17-32(18-13-27)42(39,30-6-4-3-5-7-30)31-15-10-26(11-16-31)40-28-9-8-24(22-35)25(20-28)23-36/h3-21H
InChIKeyDRQAZLIPMQBBIR-UHFFFAOYSA-N
MW562.53 g/mol
LogP7.76
Rot. Bonds7

About 4-[4-[[4-(3,4-diisocyanophenoxy)phenyl]-phenylphosphoryl]phenoxy]benzene-1,2-dicarbonitrile

4-[4-[[4-(3,4-diisocyanophenoxy)phenyl]-phenylphosphoryl]phenoxy]benzene-1,2-dicarbonitrile (PubChem CID 20750525) has the molecular formula C34H19N4O3P and a molecular weight of 562.53 g/mol. Its IUPAC name is 4-[4-[[4-(3,4-diisocyanophenoxy)phenyl]-phenylphosphoryl]phenoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[4-[[4-(3,4-diisocyanophenoxy)phenyl]-phenylphosphoryl]phenoxy]benzene-1,2-dicarbonitrile
PubChem CID20750525
Molecular FormulaC34H19N4O3P
Molecular Weight562.53 g/mol
Exact Mass562.12
IUPAC Name4-[4-[[4-(3,4-diisocyanophenoxy)phenyl]-phenylphosphoryl]phenoxy]benzene-1,2-dicarbonitrile
SMILES[C-]#[N+]c1ccc(Oc2ccc(P(=O)(c3ccccc3)c3ccc(Oc4ccc(C#N)c(C#N)c4)cc3)cc2)cc1[N+]#[C-]
InChIInChI=1S/C34H19N4O3P/c1-37-33-19-14-29(21-34(33)38-2)41-27-12-17-32(18-13-27)42(39,30-6-4-3-5-7-30)31-15-10-26(11-16-31)40-28-9-8-24(22-35)25(20-28)23-36/h3-21H
InChIKeyDRQAZLIPMQBBIR-UHFFFAOYSA-N
XLogP7.76
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.53
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-bis[4-(3,4-dicyanophenoxy)phenyl]phosphorylphenoxy]benzene-1,2-dicarbonitrile
CID 138615858
4-[4-(3,4-dicarboxyphenoxy)-3-diphenylphosphorylphenoxy]phthalic acid;4-[4-(3,4-diisocyanophenoxy)-2-diphenylphosphorylphenoxy]benzene-1,2-dicarbonitrile
CID 161271573
4-[4-[4-[(3,4-diisocyanophenyl)methyl]phenyl]phenoxy]benzene-1,2-dicarbonitrile
CID 158070713
4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile
CID 746627
4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667751
1,2-diisocyano-4-nitrobenzene;4-[4-[2-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile;4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol
CID 167577807
2-isocyano-5-(4-methylphenoxy)benzonitrile
CID 165007641
4-(3,4-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667750
4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 71363047
benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid
CID 174727909
4-[4-[1-[4-(3-cyano-4-isocyanophenoxy)phenyl]-1-[4-[2-[4-(3-cyano-4-isocyanophenoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]-2-isocyanobenzonitrile
CID 153426957
4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile
CID 2170646

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(3,4-diisocyanophenoxy)phenyl]-phenylphosphoryl]phenoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[4-[[4-(3,4-diisocyanophenoxy)phenyl]-phenylphosphoryl]phenoxy]benzene-1,2-dicarbonitrile (CID 20750525) is 4-[4-[[4-(3,4-diisocyanophenoxy)phenyl]-phenylphosphoryl]phenoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[4-[[4-(3,4-diisocyanophenoxy)phenyl]-phenylphosphoryl]phenoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[4-[[4-(3,4-diisocyanophenoxy)phenyl]-phenylphosphoryl]phenoxy]benzene-1,2-dicarbonitrile is [C-]#[N+]c1ccc(Oc2ccc(P(=O)(c3ccccc3)c3ccc(Oc4ccc(C#N)c(C#N)c4)cc3)cc2)cc1[N+]#[C-].
What is the InChIKey of 4-[4-[[4-(3,4-diisocyanophenoxy)phenyl]-phenylphosphoryl]phenoxy]benzene-1,2-dicarbonitrile?
The InChIKey is DRQAZLIPMQBBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19N4O3P/c1-37-33-19-14-29(21-34(33)38-2)41-27-12-17-32(18-13-27)42(39,30-6-4-3-5-7-30)31-15-10-26(11-16-31)40-28-9-8-24(22-35)25(20-28)23-36/h3-21H.
What are the key properties of 4-[4-[[4-(3,4-diisocyanophenoxy)phenyl]-phenylphosphoryl]phenoxy]benzene-1,2-dicarbonitrile?
4-[4-[[4-(3,4-diisocyanophenoxy)phenyl]-phenylphosphoryl]phenoxy]benzene-1,2-dicarbonitrile has a molecular weight of 562.53 g/mol, XLogP of 7.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(3,4-diisocyanophenoxy)phenyl]-phenylphosphoryl]phenoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 20750525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).