3-[(2Z)-2-[(2E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]-3-methylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid

C46H41N2O4S+ — CID 123260406

IUPAC3-[(2Z)-2-[(2E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]-3-methylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
SMILESCC(=C/C(C)=C/C=C1\N(CCC(=O)O)c2c(c3ccccc3c3ccccc23)C1(C)C)c1sc2c3ccccc3c3ccccc3c2[n+]1CCOC=O
InChIInChI=1S/C46H40N2O4S/c1-29(27-30(2)45-48(25-26-52-28-49)43-37-19-11-7-15-33(37)34-16-8-12-20-38(34)44(43)53-45)21-22-39-46(3,4)41-35-17-9-5-13-31(35)32-14-6-10-18-36(32)42(41)47(39)24-23-40(50)51/h5-22,27-28H,23-26H2,1-4H3/p+1
InChIKeyZIBUAWBYEMBARR-UHFFFAOYSA-O
MW717.91 g/mol
LogP10.48
Rot. Bonds10

About 3-[(2Z)-2-[(2E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]-3-methylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid

3-[(2Z)-2-[(2E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]-3-methylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid (PubChem CID 123260406) has the molecular formula C46H41N2O4S+ and a molecular weight of 717.91 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]-3-methylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2Z)-2-[(2E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]-3-methylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
PubChem CID123260406
Molecular FormulaC46H41N2O4S+
Molecular Weight717.91 g/mol
Exact Mass717.28
IUPAC Name3-[(2Z)-2-[(2E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]-3-methylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
SMILESCC(=C/C(C)=C/C=C1\N(CCC(=O)O)c2c(c3ccccc3c3ccccc23)C1(C)C)c1sc2c3ccccc3c3ccccc3c2[n+]1CCOC=O
InChIInChI=1S/C46H40N2O4S/c1-29(27-30(2)45-48(25-26-52-28-49)43-37-19-11-7-15-33(37)34-16-8-12-20-38(34)44(43)53-45)21-22-39-46(3,4)41-35-17-9-5-13-31(35)32-14-6-10-18-36(32)42(41)47(39)24-23-40(50)51/h5-22,27-28H,23-26H2,1-4H3/p+1
InChIKeyZIBUAWBYEMBARR-UHFFFAOYSA-O
XLogP10.48
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.91
LogP ≤ 510.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[5-[1-(2-formyloxyethyl)-3,3,5-trimethylindol-1-ium-2-yl]-3-phenylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
CID 76796722
3-[(2Z)-2-[(2E,4E)-5-[3-(2-formyloxyethyl)-1,3-benzoselenazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
CID 58471144
3-[(2Z)-2-[(2E,4E)-5-[1-ethyl-3-(2-formyloxyethyl)-4,5-dihydroimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
CID 58471255
3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
CID 58471148
3-[(2E)-2-[(2E,4E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]oxazol-3-yl]propanoic acid
CID 58471206
3-[(2Z)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
CID 144799147
3-[(2Z)-3-[(E)-3-bromoprop-2-enyl]-2-[(2Z,4E)-5-[8-ethoxy-3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]-3-fluoropenta-2,4-dienylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
CID 58471368
3-[3-benzyl-2-[(2E,4Z,6Z)-4-chloro-6-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]hexa-2,4-dien-2-yl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
CID 58471201
2-[(1E,3E,5Z)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-1,3-benzotellurazol-3-ium-3-carboxylic acid
CID 144799166
3-[2-[4-ethyl-6-[1-(2-formyloxyethyl)-3-methyl-3-[(5-nitrofuran-2-yl)methyl]benzo[g]indol-2-ylidene]hexa-2,4-dien-2-yl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
CID 76796789
3-[2-[(1E,3E,5Z)-5-[3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
CID 58471217
3-[2-[5-[1-(2-formyloxyethyl)-3,3-dimethylbenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
CID 76796723

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(2E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]-3-methylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid?
The IUPAC name of 3-[(2Z)-2-[(2E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]-3-methylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid (CID 123260406) is 3-[(2Z)-2-[(2E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]-3-methylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2Z)-2-[(2E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]-3-methylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid?
The canonical SMILES for 3-[(2Z)-2-[(2E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]-3-methylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid is CC(=C/C(C)=C/C=C1\N(CCC(=O)O)c2c(c3ccccc3c3ccccc23)C1(C)C)c1sc2c3ccccc3c3ccccc3c2[n+]1CCOC=O.
What is the InChIKey of 3-[(2Z)-2-[(2E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]-3-methylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid?
The InChIKey is ZIBUAWBYEMBARR-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H40N2O4S/c1-29(27-30(2)45-48(25-26-52-28-49)43-37-19-11-7-15-33(37)34-16-8-12-20-38(34)44(43)53-45)21-22-39-46(3,4)41-35-17-9-5-13-31(35)32-14-6-10-18-36(32)42(41)47(39)24-23-40(50)51/h5-22,27-28H,23-26H2,1-4H3/p+1.
What are the key properties of 3-[(2Z)-2-[(2E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]-3-methylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid?
3-[(2Z)-2-[(2E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]-3-methylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid has a molecular weight of 717.91 g/mol, XLogP of 10.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[(2E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]-3-methylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 123260406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).