4-[4-(3,4-dicarboxyphenoxy)-3-diphenylphosphorylphenoxy]phthalic acid;4-[4-(3,4-diisocyanophenoxy)-2-diphenylphosphorylphenoxy]benzene-1,2-dicarbonitrile

C68H42N4O14P2 — CID 161271573

IUPAC4-[4-(3,4-dicarboxyphenoxy)-3-diphenylphosphorylphenoxy]phthalic acid;4-[4-(3,4-diisocyanophenoxy)-2-diphenylphosphorylphenoxy]benzene-1,2-dicarbonitrile
SMILESO=C(O)c1ccc(Oc2ccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)c(P(=O)(c3ccccc3)c3ccccc3)c2)cc1C(=O)O.[C-]#[N+]c1ccc(Oc2ccc(Oc3ccc(C#N)c(C#N)c3)c(P(=O)(c3ccccc3)c3ccccc3)c2)cc1[N+]#[C-]
InChIInChI=1S/C34H19N4O3P.C34H23O11P/c1-37-31-17-15-27(20-32(31)38-2)40-28-16-18-33(41-26-14-13-24(22-35)25(19-26)23-36)34(21-28)42(39,29-9-5-3-6-10-29)30-11-7-4-8-12-30;35-31(36)25-14-11-20(17-27(25)33(39)40)44-22-13-16-29(45-21-12-15-26(32(37)38)28(18-21)34(41)42)30(19-22)46(43,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h3-21H;1-19H,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyVDWSDUYZXDMMIF-UHFFFAOYSA-N
MW1201.05 g/mol
LogP13.46
Rot. Bonds18

About 4-[4-(3,4-dicarboxyphenoxy)-3-diphenylphosphorylphenoxy]phthalic acid;4-[4-(3,4-diisocyanophenoxy)-2-diphenylphosphorylphenoxy]benzene-1,2-dicarbonitrile

4-[4-(3,4-dicarboxyphenoxy)-3-diphenylphosphorylphenoxy]phthalic acid;4-[4-(3,4-diisocyanophenoxy)-2-diphenylphosphorylphenoxy]benzene-1,2-dicarbonitrile (PubChem CID 161271573) has the molecular formula C68H42N4O14P2 and a molecular weight of 1201.05 g/mol. Its IUPAC name is 4-[4-(3,4-dicarboxyphenoxy)-3-diphenylphosphorylphenoxy]phthalic acid;4-[4-(3,4-diisocyanophenoxy)-2-diphenylphosphorylphenoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[4-(3,4-dicarboxyphenoxy)-3-diphenylphosphorylphenoxy]phthalic acid;4-[4-(3,4-diisocyanophenoxy)-2-diphenylphosphorylphenoxy]benzene-1,2-dicarbonitrile
PubChem CID161271573
Molecular FormulaC68H42N4O14P2
Molecular Weight1201.05 g/mol
Exact Mass1200.22
IUPAC Name4-[4-(3,4-dicarboxyphenoxy)-3-diphenylphosphorylphenoxy]phthalic acid;4-[4-(3,4-diisocyanophenoxy)-2-diphenylphosphorylphenoxy]benzene-1,2-dicarbonitrile
SMILESO=C(O)c1ccc(Oc2ccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)c(P(=O)(c3ccccc3)c3ccccc3)c2)cc1C(=O)O.[C-]#[N+]c1ccc(Oc2ccc(Oc3ccc(C#N)c(C#N)c3)c(P(=O)(c3ccccc3)c3ccccc3)c2)cc1[N+]#[C-]
InChIInChI=1S/C34H19N4O3P.C34H23O11P/c1-37-31-17-15-27(20-32(31)38-2)40-28-16-18-33(41-26-14-13-24(22-35)25(19-26)23-36)34(21-28)42(39,29-9-5-3-6-10-29)30-11-7-4-8-12-30;35-31(36)25-14-11-20(17-27(25)33(39)40)44-22-13-16-29(45-21-12-15-26(32(37)38)28(18-21)34(41)42)30(19-22)46(43,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h3-21H;1-19H,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyVDWSDUYZXDMMIF-UHFFFAOYSA-N
XLogP13.46
TPSA276.56 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.05
LogP ≤ 513.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[4-(3,4-dicarboxyphenoxy)-3-diphenylphosphorylphenoxy]phthalic acid;4-[4-(3,4-diisocyanophenoxy)-2-diphenylphosphorylphenoxy]benzene-1,2-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[[4-(3,4-diisocyanophenoxy)phenyl]-phenylphosphoryl]phenoxy]benzene-1,2-dicarbonitrile
CID 20750525
4-[[6,16-bis(3-cyano-4-isocyanophenoxy)-18-(4-cyano-3-isocyanophenoxy)-22,24-bis(3,4-dicyanophenoxy)-10,12-bis(3,4-diisocyanophenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]benzene-1,2-dicarbonitrile;4-[[6,10,12,16,18,22,24-heptakis(3,4-dicarboxyphenoxy)-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]phthalic acid;molecular hydrogen;4-nitrobenzene-1,2-dicarbonitrile
CID 160587801
2,4-bis(3,4-dicyanophenoxy)benzoic acid
CID 163338949
4-[4-bis[4-(3,4-dicyanophenoxy)phenyl]phosphorylphenoxy]benzene-1,2-dicarbonitrile
CID 138615858
4-(3,4-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667750
benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid
CID 174727909
4-[4-[4-[(3,4-diisocyanophenyl)methyl]phenyl]phenoxy]benzene-1,2-dicarbonitrile
CID 158070713
2-(3-bromo-4-cyanophenoxy)benzoic acid
CID 107281295
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
4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667751
4-(3,4-dicarboxyphenoxy)benzene-1,3-dicarboxylic acid
CID 122207296
2-cyano-5-(2,4-dichlorophenoxy)benzoic acid
CID 57003483

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dicarboxyphenoxy)-3-diphenylphosphorylphenoxy]phthalic acid;4-[4-(3,4-diisocyanophenoxy)-2-diphenylphosphorylphenoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[4-(3,4-dicarboxyphenoxy)-3-diphenylphosphorylphenoxy]phthalic acid;4-[4-(3,4-diisocyanophenoxy)-2-diphenylphosphorylphenoxy]benzene-1,2-dicarbonitrile (CID 161271573) is 4-[4-(3,4-dicarboxyphenoxy)-3-diphenylphosphorylphenoxy]phthalic acid;4-[4-(3,4-diisocyanophenoxy)-2-diphenylphosphorylphenoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[4-(3,4-dicarboxyphenoxy)-3-diphenylphosphorylphenoxy]phthalic acid;4-[4-(3,4-diisocyanophenoxy)-2-diphenylphosphorylphenoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[4-(3,4-dicarboxyphenoxy)-3-diphenylphosphorylphenoxy]phthalic acid;4-[4-(3,4-diisocyanophenoxy)-2-diphenylphosphorylphenoxy]benzene-1,2-dicarbonitrile is O=C(O)c1ccc(Oc2ccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)c(P(=O)(c3ccccc3)c3ccccc3)c2)cc1C(=O)O.[C-]#[N+]c1ccc(Oc2ccc(Oc3ccc(C#N)c(C#N)c3)c(P(=O)(c3ccccc3)c3ccccc3)c2)cc1[N+]#[C-].
What is the InChIKey of 4-[4-(3,4-dicarboxyphenoxy)-3-diphenylphosphorylphenoxy]phthalic acid;4-[4-(3,4-diisocyanophenoxy)-2-diphenylphosphorylphenoxy]benzene-1,2-dicarbonitrile?
The InChIKey is VDWSDUYZXDMMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19N4O3P.C34H23O11P/c1-37-31-17-15-27(20-32(31)38-2)40-28-16-18-33(41-26-14-13-24(22-35)25(19-26)23-36)34(21-28)42(39,29-9-5-3-6-10-29)30-11-7-4-8-12-30;35-31(36)25-14-11-20(17-27(25)33(39)40)44-22-13-16-29(45-21-12-15-26(32(37)38)28(18-21)34(41)42)30(19-22)46(43,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h3-21H;1-19H,(H,35,36)(H,37,38)(H,39,40)(H,41,42).
What are the key properties of 4-[4-(3,4-dicarboxyphenoxy)-3-diphenylphosphorylphenoxy]phthalic acid;4-[4-(3,4-diisocyanophenoxy)-2-diphenylphosphorylphenoxy]benzene-1,2-dicarbonitrile?
4-[4-(3,4-dicarboxyphenoxy)-3-diphenylphosphorylphenoxy]phthalic acid;4-[4-(3,4-diisocyanophenoxy)-2-diphenylphosphorylphenoxy]benzene-1,2-dicarbonitrile has a molecular weight of 1201.05 g/mol, XLogP of 13.46, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dicarboxyphenoxy)-3-diphenylphosphorylphenoxy]phthalic acid;4-[4-(3,4-diisocyanophenoxy)-2-diphenylphosphorylphenoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 161271573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).