3-[2-[(1Z,3E,5E)-1-cyano-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;2-[2-[5-cyano-5-(3-propylbenzo[f][1,3]benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]ethylphosphonic acid

C89H77N6O8PS+2 — CID 137099731

IUPAC3-[2-[(1Z,3E,5E)-1-cyano-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;2-[2-[5-cyano-5-(3-propylbenzo[f][1,3]benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]ethylphosphonic acid
SMILESC=CCC1(C)C(/C(C#N)=C/C=C/C=C2/Sc3c(c4ccccc4c4ccccc34)N2CCOC=O)=[N+](CCC(=O)O)c2c1c1ccccc1c1ccccc21.C=CCC1(C)C(=CC=CC=C(C#N)c2oc3cc4ccccc4cc3[n+]2CCC)N(CCP(=O)(O)O)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C47H37N3O4S.C42H38N3O4P/c1-3-25-47(2)42-36-19-9-5-15-32(36)33-16-6-10-20-37(33)43(42)50(26-24-41(52)53)46(47)31(29-48)14-4-13-23-40-49(27-28-54-30-51)44-38-21-11-7-17-34(38)35-18-8-12-22-39(35)45(44)55-40;1-4-22-42(3)38(45(24-25-50(46,47)48)40-35-20-12-10-18-33(35)32-17-9-11-19-34(32)39(40)42)21-13-8-16-31(28-43)41-44(23-5-2)36-26-29-14-6-7-15-30(29)27-37(36)49-41/h3-23,30H,1,24-28H2,2H3;4,6-21,26-27H,1,5,22-25H2,2-3H3,(H-,46,47,48)/p+2
InChIKeySSMPLOYEZCVLEO-UHFFFAOYSA-P
MW1421.67 g/mol
LogP19.81
Rot. Bonds22

About 3-[2-[(1Z,3E,5E)-1-cyano-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;2-[2-[5-cyano-5-(3-propylbenzo[f][1,3]benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]ethylphosphonic acid

3-[2-[(1Z,3E,5E)-1-cyano-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;2-[2-[5-cyano-5-(3-propylbenzo[f][1,3]benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]ethylphosphonic acid (PubChem CID 137099731) has the molecular formula C89H77N6O8PS+2 and a molecular weight of 1421.67 g/mol. Its IUPAC name is 3-[2-[(1Z,3E,5E)-1-cyano-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;2-[2-[5-cyano-5-(3-propylbenzo[f][1,3]benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]ethylphosphonic acid.

Molecular Properties

Compound Name3-[2-[(1Z,3E,5E)-1-cyano-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;2-[2-[5-cyano-5-(3-propylbenzo[f][1,3]benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]ethylphosphonic acid
PubChem CID137099731
Molecular FormulaC89H77N6O8PS+2
Molecular Weight1421.67 g/mol
Exact Mass1420.53
IUPAC Name3-[2-[(1Z,3E,5E)-1-cyano-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;2-[2-[5-cyano-5-(3-propylbenzo[f][1,3]benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]ethylphosphonic acid
SMILESC=CCC1(C)C(/C(C#N)=C/C=C/C=C2/Sc3c(c4ccccc4c4ccccc34)N2CCOC=O)=[N+](CCC(=O)O)c2c1c1ccccc1c1ccccc21.C=CCC1(C)C(=CC=CC=C(C#N)c2oc3cc4ccccc4cc3[n+]2CCC)N(CCP(=O)(O)O)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C47H37N3O4S.C42H38N3O4P/c1-3-25-47(2)42-36-19-9-5-15-32(36)33-16-6-10-20-37(33)43(42)50(26-24-41(52)53)46(47)31(29-48)14-4-13-23-40-49(27-28-54-30-51)44-38-21-11-7-17-34(38)35-18-8-12-22-39(35)45(44)55-40;1-4-22-42(3)38(45(24-25-50(46,47)48)40-35-20-12-10-18-33(35)32-17-9-11-19-34(32)39(40)42)21-13-8-16-31(28-43)41-44(23-5-2)36-26-29-14-6-7-15-30(29)27-37(36)49-41/h3-23,30H,1,24-28H2,2H3;4,6-21,26-27H,1,5,22-25H2,2-3H3,(H-,46,47,48)/p+2
InChIKeySSMPLOYEZCVLEO-UHFFFAOYSA-P
XLogP19.81
TPSA195.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001421.67
LogP ≤ 519.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-[2-[(1Z,3E,5E)-1-cyano-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;2-[2-[5-cyano-5-(3-propylbenzo[f][1,3]benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]ethylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1Z,3E,5E)-1-cyano-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;2-[2-[5-cyano-5-(3-propylbenzo[f][1,3]benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]ethylphosphonic acid?
The IUPAC name of 3-[2-[(1Z,3E,5E)-1-cyano-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;2-[2-[5-cyano-5-(3-propylbenzo[f][1,3]benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]ethylphosphonic acid (CID 137099731) is 3-[2-[(1Z,3E,5E)-1-cyano-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;2-[2-[5-cyano-5-(3-propylbenzo[f][1,3]benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]ethylphosphonic acid.
What is the SMILES notation for 3-[2-[(1Z,3E,5E)-1-cyano-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;2-[2-[5-cyano-5-(3-propylbenzo[f][1,3]benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]ethylphosphonic acid?
The canonical SMILES for 3-[2-[(1Z,3E,5E)-1-cyano-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;2-[2-[5-cyano-5-(3-propylbenzo[f][1,3]benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]ethylphosphonic acid is C=CCC1(C)C(/C(C#N)=C/C=C/C=C2/Sc3c(c4ccccc4c4ccccc34)N2CCOC=O)=[N+](CCC(=O)O)c2c1c1ccccc1c1ccccc21.C=CCC1(C)C(=CC=CC=C(C#N)c2oc3cc4ccccc4cc3[n+]2CCC)N(CCP(=O)(O)O)c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 3-[2-[(1Z,3E,5E)-1-cyano-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;2-[2-[5-cyano-5-(3-propylbenzo[f][1,3]benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]ethylphosphonic acid?
The InChIKey is SSMPLOYEZCVLEO-UHFFFAOYSA-P. The full InChI is InChI=1S/C47H37N3O4S.C42H38N3O4P/c1-3-25-47(2)42-36-19-9-5-15-32(36)33-16-6-10-20-37(33)43(42)50(26-24-41(52)53)46(47)31(29-48)14-4-13-23-40-49(27-28-54-30-51)44-38-21-11-7-17-34(38)35-18-8-12-22-39(35)45(44)55-40;1-4-22-42(3)38(45(24-25-50(46,47)48)40-35-20-12-10-18-33(35)32-17-9-11-19-34(32)39(40)42)21-13-8-16-31(28-43)41-44(23-5-2)36-26-29-14-6-7-15-30(29)27-37(36)49-41/h3-23,30H,1,24-28H2,2H3;4,6-21,26-27H,1,5,22-25H2,2-3H3,(H-,46,47,48)/p+2.
What are the key properties of 3-[2-[(1Z,3E,5E)-1-cyano-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;2-[2-[5-cyano-5-(3-propylbenzo[f][1,3]benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]ethylphosphonic acid?
3-[2-[(1Z,3E,5E)-1-cyano-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;2-[2-[5-cyano-5-(3-propylbenzo[f][1,3]benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]ethylphosphonic acid has a molecular weight of 1421.67 g/mol, XLogP of 19.81, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1Z,3E,5E)-1-cyano-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;2-[2-[5-cyano-5-(3-propylbenzo[f][1,3]benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]ethylphosphonic acid is sourced from PubChem (CID 137099731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).