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

C47H38N3O4S+ — CID 135976223

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
SMILESC=CCC1(C)C(/C(C#N)=C/C=C/C=C2/Sc3c(c4ccccc4c4ccccc34)N2CCOC=O)=[N+](CCC(=O)O)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C47H37N3O4S/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/h3-23,30H,1,24-28H2,2H3/p+1
InChIKeyNQAKVSYWUYPZBW-UHFFFAOYSA-O
MW740.90 g/mol
LogP10.34
Rot. Bonds12

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

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 (PubChem CID 135976223) has the molecular formula C47H38N3O4S+ and a molecular weight of 740.90 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.

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
PubChem CID135976223
Molecular FormulaC47H38N3O4S+
Molecular Weight740.90 g/mol
Exact Mass740.26
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
SMILESC=CCC1(C)C(/C(C#N)=C/C=C/C=C2/Sc3c(c4ccccc4c4ccccc34)N2CCOC=O)=[N+](CCC(=O)O)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C47H37N3O4S/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/h3-23,30H,1,24-28H2,2H3/p+1
InChIKeyNQAKVSYWUYPZBW-UHFFFAOYSA-O
XLogP10.34
TPSA93.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.90
LogP ≤ 510.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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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?
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 (CID 135976223) 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.
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?
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 is C=CCC1(C)C(/C(C#N)=C/C=C/C=C2/Sc3c(c4ccccc4c4ccccc34)N2CCOC=O)=[N+](CCC(=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?
The InChIKey is NQAKVSYWUYPZBW-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H37N3O4S/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/h3-23,30H,1,24-28H2,2H3/p+1.
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?
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 has a molecular weight of 740.90 g/mol, XLogP of 10.34, 12 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 135976223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).