3-[3-benzyl-2-[5-[1,3-bis(2-formyloxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]-1,5-dicyanopenta-2,4-dienylidene]-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(2E,4E)-6-[3-(2-formyloxyethyl)-2H-1,3-thiazol-2-yl]nona-2,4-dien-2-yl]-3-methyl-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid

C91H89N7O10S+2 — CID 161319903

IUPAC3-[3-benzyl-2-[5-[1,3-bis(2-formyloxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]-1,5-dicyanopenta-2,4-dienylidene]-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(2E,4E)-6-[3-(2-formyloxyethyl)-2H-1,3-thiazol-2-yl]nona-2,4-dien-2-yl]-3-methyl-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
SMILESC=CCC1(Cc2ccccc2)C(=C(C#N)C=CC=C(C#N)C2=[N+](CCOC=O)CCN2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.CCCC(/C=C/C=C(\C)C1=[N+](CCC(=O)O)c2c(c3ccccc3c3ccccc23)C1(C)Cc1cccc2ccccc12)C1SC=CN1CCOC=O
InChIInChI=1S/C46H46N2O4S.C45H41N5O6/c1-4-13-34(45-47(27-29-53-45)26-28-52-31-49)17-11-14-32(2)44-46(3,30-35-18-12-16-33-15-5-6-19-36(33)35)42-39-22-9-7-20-37(39)38-21-8-10-23-40(38)43(42)48(44)25-24-41(50)51;1-2-20-45(28-33-11-4-3-5-12-33)41-38-17-8-6-15-36(38)37-16-7-9-18-39(37)42(41)50(21-19-40(53)54)43(45)34(29-46)13-10-14-35(30-47)44-48(24-26-55-31-51)22-23-49(44)25-27-56-32-52/h5-12,14-23,27,29,31,34,45H,4,13,24-26,28,30H2,1-3H3;2-18,31-32H,1,19-28H2/p+2/b17-11+,32-14+;
InChIKeyVJZPTRKGXQOCJO-CQGFQHJMSA-P
MW1472.82 g/mol
LogP16.36
Rot. Bonds33

About 3-[3-benzyl-2-[5-[1,3-bis(2-formyloxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]-1,5-dicyanopenta-2,4-dienylidene]-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(2E,4E)-6-[3-(2-formyloxyethyl)-2H-1,3-thiazol-2-yl]nona-2,4-dien-2-yl]-3-methyl-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid

3-[3-benzyl-2-[5-[1,3-bis(2-formyloxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]-1,5-dicyanopenta-2,4-dienylidene]-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(2E,4E)-6-[3-(2-formyloxyethyl)-2H-1,3-thiazol-2-yl]nona-2,4-dien-2-yl]-3-methyl-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid (PubChem CID 161319903) has the molecular formula C91H89N7O10S+2 and a molecular weight of 1472.82 g/mol. Its IUPAC name is 3-[3-benzyl-2-[5-[1,3-bis(2-formyloxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]-1,5-dicyanopenta-2,4-dienylidene]-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(2E,4E)-6-[3-(2-formyloxyethyl)-2H-1,3-thiazol-2-yl]nona-2,4-dien-2-yl]-3-methyl-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-benzyl-2-[5-[1,3-bis(2-formyloxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]-1,5-dicyanopenta-2,4-dienylidene]-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(2E,4E)-6-[3-(2-formyloxyethyl)-2H-1,3-thiazol-2-yl]nona-2,4-dien-2-yl]-3-methyl-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
PubChem CID161319903
Molecular FormulaC91H89N7O10S+2
Molecular Weight1472.82 g/mol
Exact Mass1471.64
IUPAC Name3-[3-benzyl-2-[5-[1,3-bis(2-formyloxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]-1,5-dicyanopenta-2,4-dienylidene]-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(2E,4E)-6-[3-(2-formyloxyethyl)-2H-1,3-thiazol-2-yl]nona-2,4-dien-2-yl]-3-methyl-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
SMILESC=CCC1(Cc2ccccc2)C(=C(C#N)C=CC=C(C#N)C2=[N+](CCOC=O)CCN2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.CCCC(/C=C/C=C(\C)C1=[N+](CCC(=O)O)c2c(c3ccccc3c3ccccc23)C1(C)Cc1cccc2ccccc12)C1SC=CN1CCOC=O
InChIInChI=1S/C46H46N2O4S.C45H41N5O6/c1-4-13-34(45-47(27-29-53-45)26-28-52-31-49)17-11-14-32(2)44-46(3,30-35-18-12-16-33-15-5-6-19-36(33)35)42-39-22-9-7-20-37(39)38-21-8-10-23-40(38)43(42)48(44)25-24-41(50)51;1-2-20-45(28-33-11-4-3-5-12-33)41-38-17-8-6-15-36(38)37-16-7-9-18-39(37)42(41)50(21-19-40(53)54)43(45)34(29-46)13-10-14-35(30-47)44-48(24-26-55-31-51)22-23-49(44)25-27-56-32-52/h5-12,14-23,27,29,31,34,45H,4,13,24-26,28,30H2,1-3H3;2-18,31-32H,1,19-28H2/p+2/b17-11+,32-14+;
InChIKeyVJZPTRKGXQOCJO-CQGFQHJMSA-P
XLogP16.36
TPSA216.82 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001472.82
LogP ≤ 516.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Analyze 3-[3-benzyl-2-[5-[1,3-bis(2-formyloxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]-1,5-dicyanopenta-2,4-dienylidene]-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(2E,4E)-6-[3-(2-formyloxyethyl)-2H-1,3-thiazol-2-yl]nona-2,4-dien-2-yl]-3-methyl-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid with MolForge

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Related Compounds

3-[3,3-dibenzyl-2-[5-[5-butyl-3-but-2-ynyl-1-(2-formyloxyethyl)-3-[(5-nitrofuran-2-yl)methyl]indol-2-ylidene]-1,5-dicyanopenta-1,3-dienyl]phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
CID 76796638
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-[3-benzyl-2-[(1E,3E,5Z)-5-[3-benzyl-1-(2-formyloxyethyl)-3-methylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[3-benzyl-2-[3-cyano-5-[3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[3,3-dibenzyl-2-[5-[1-(2-formyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
CID 160969021
3-[2-[(1E,3Z,5Z)-3-cyano-5-[1-(2-formyloxyethyl)-3-hexadecyl-3-methylbenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
CID 140569942
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
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)-1-benzyl-1-butyl-2-[(2Z,4E)-3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid
CID 58321799
3-[2-[(1E,3Z,5Z)-3-chloro-5-[3,3-dibenzyl-1-(2-formyloxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
CID 58471143
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
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
2-(3-benzyl-2,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl)ethyl formate
CID 58471137
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-benzyl-2-[5-[1,3-bis(2-formyloxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]-1,5-dicyanopenta-2,4-dienylidene]-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(2E,4E)-6-[3-(2-formyloxyethyl)-2H-1,3-thiazol-2-yl]nona-2,4-dien-2-yl]-3-methyl-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[3-benzyl-2-[5-[1,3-bis(2-formyloxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]-1,5-dicyanopenta-2,4-dienylidene]-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(2E,4E)-6-[3-(2-formyloxyethyl)-2H-1,3-thiazol-2-yl]nona-2,4-dien-2-yl]-3-methyl-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid (CID 161319903) is 3-[3-benzyl-2-[5-[1,3-bis(2-formyloxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]-1,5-dicyanopenta-2,4-dienylidene]-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(2E,4E)-6-[3-(2-formyloxyethyl)-2H-1,3-thiazol-2-yl]nona-2,4-dien-2-yl]-3-methyl-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-benzyl-2-[5-[1,3-bis(2-formyloxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]-1,5-dicyanopenta-2,4-dienylidene]-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(2E,4E)-6-[3-(2-formyloxyethyl)-2H-1,3-thiazol-2-yl]nona-2,4-dien-2-yl]-3-methyl-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[3-benzyl-2-[5-[1,3-bis(2-formyloxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]-1,5-dicyanopenta-2,4-dienylidene]-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(2E,4E)-6-[3-(2-formyloxyethyl)-2H-1,3-thiazol-2-yl]nona-2,4-dien-2-yl]-3-methyl-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid is C=CCC1(Cc2ccccc2)C(=C(C#N)C=CC=C(C#N)C2=[N+](CCOC=O)CCN2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.CCCC(/C=C/C=C(\C)C1=[N+](CCC(=O)O)c2c(c3ccccc3c3ccccc23)C1(C)Cc1cccc2ccccc12)C1SC=CN1CCOC=O.
What is the InChIKey of 3-[3-benzyl-2-[5-[1,3-bis(2-formyloxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]-1,5-dicyanopenta-2,4-dienylidene]-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(2E,4E)-6-[3-(2-formyloxyethyl)-2H-1,3-thiazol-2-yl]nona-2,4-dien-2-yl]-3-methyl-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?
The InChIKey is VJZPTRKGXQOCJO-CQGFQHJMSA-P. The full InChI is InChI=1S/C46H46N2O4S.C45H41N5O6/c1-4-13-34(45-47(27-29-53-45)26-28-52-31-49)17-11-14-32(2)44-46(3,30-35-18-12-16-33-15-5-6-19-36(33)35)42-39-22-9-7-20-37(39)38-21-8-10-23-40(38)43(42)48(44)25-24-41(50)51;1-2-20-45(28-33-11-4-3-5-12-33)41-38-17-8-6-15-36(38)37-16-7-9-18-39(37)42(41)50(21-19-40(53)54)43(45)34(29-46)13-10-14-35(30-47)44-48(24-26-55-31-51)22-23-49(44)25-27-56-32-52/h5-12,14-23,27,29,31,34,45H,4,13,24-26,28,30H2,1-3H3;2-18,31-32H,1,19-28H2/p+2/b17-11+,32-14+;.
What are the key properties of 3-[3-benzyl-2-[5-[1,3-bis(2-formyloxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]-1,5-dicyanopenta-2,4-dienylidene]-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(2E,4E)-6-[3-(2-formyloxyethyl)-2H-1,3-thiazol-2-yl]nona-2,4-dien-2-yl]-3-methyl-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?
3-[3-benzyl-2-[5-[1,3-bis(2-formyloxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]-1,5-dicyanopenta-2,4-dienylidene]-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(2E,4E)-6-[3-(2-formyloxyethyl)-2H-1,3-thiazol-2-yl]nona-2,4-dien-2-yl]-3-methyl-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid has a molecular weight of 1472.82 g/mol, XLogP of 16.36, 33 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-benzyl-2-[5-[1,3-bis(2-formyloxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]-1,5-dicyanopenta-2,4-dienylidene]-3-prop-2-enylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(2E,4E)-6-[3-(2-formyloxyethyl)-2H-1,3-thiazol-2-yl]nona-2,4-dien-2-yl]-3-methyl-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 161319903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).