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

C199H181N9O16+4 — CID 160969021

About 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

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 (PubChem CID 160969021) has the molecular formula C199H181N9O16+4 and a molecular weight of 2954.68 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 160969021
• Molecular Formula: C199H181N9O16+4
• Molecular Weight: 2954.68 g/mol
• Exact Mass: 2952.36
• IUPAC Name: 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
• SMILES: CC1(C)C(/C=C/C=C/C=C2\N(CCOC=O)c3ccccc3C2(C)C)=[N+](CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(C=CC(C#N)=CC=C2N(CCC(=O)O)c3c(c4ccccc4c4ccccc34)C2(C)Cc2ccccc2)=[N+](CCOC=O)c2ccc3ccccc3c21.CC1(C)C(C=CC=CC=C2N(CCC(=O)O)c3c(c4ccccc4c4ccccc34)C2(Cc2ccccc2)Cc2ccccc2)=[N+](CCOC=O)c2ccccc21.CC1(Cc2ccccc2)C(/C=C/C=C/C=C2\N(CCOC=O)c3c(c4ccccc4c4ccccc34)C2(C)Cc2ccccc2)=[N+](CCC(=O)O)c2c1c1ccccc1c1ccccc21
• InChI: InChI=1S/C59H50N2O4.C51H46N2O4.C50H43N3O4.C39H38N2O4/c1-58(38-41-20-6-3-7-21-41)51(60(35-34-53(63)64)56-49-30-18-14-26-45(49)43-24-12-16-28-47(43)54(56)58)32-10-5-11-33-52-59(2,39-42-22-8-4-9-23-42)55-48-29-17-13-25-44(48)46-27-15-19-31-50(46)57(55)61(52)36-37-65-40-62;1-50(2)43-26-16-17-27-44(43)52(32-33-57-36-54)45(50)28-10-5-11-29-46-51(34-37-18-6-3-7-19-37,35-38-20-8-4-9-21-38)48-41-24-14-12-22-39(41)40-23-13-15-25-42(40)49(48)53(46)31-30-47(55)56;1-49(2)43(52(29-30-57-33-54)42-24-23-36-15-7-8-16-37(36)46(42)49)25-21-35(32-51)22-26-44-50(3,31-34-13-5-4-6-14-34)47-40-19-11-9-17-38(40)39-18-10-12-20-41(39)48(47)53(44)28-27-45(55)56;1-38(2)31-18-12-13-19-32(31)40(24-25-45-26-42)33(38)20-6-5-7-21-34-39(3,4)36-29-16-10-8-14-27(29)28-15-9-11-17-30(28)37(36)41(34)23-22-35(43)44/h3-33,40H,34-39H2,1-2H3;3-29,36H,30-35H2,1-2H3;4-26,33H,27-31H2,1-3H3;5-21,26H,22-25H2,1-4H3/p+4
• InChIKey: SXZZEZJQXCBRQT-UHFFFAOYSA-R
• XLogP: 40.71
• TPSA: 303.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 50
• Heavy Atoms: 224
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2954.68
LogP ≤ 5	40.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(C)C(/C=C/C=C/C=C2\N(CCOC=O)c3ccccc3C2(C)C)=[N+](CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(C=CC(C#N)=CC=C2N(CCC(=O)O)c3c(c4ccccc4c4ccccc34)C2(C)Cc2ccccc2)=[N+](CCOC=O)c2ccc3ccccc3c21.CC1(C)C(C=CC=CC=C2N(CCC(=O)O)c3c(c4ccccc4c4ccccc34)C2(Cc2ccccc2)Cc2ccccc2)=[N+](CCOC=O)c2ccccc21.CC1(Cc2ccccc2)C(/C=C/C=C/C=C2\N(CCOC=O)c3c(c4ccccc4c4ccccc34)C2(C)Cc2ccccc2)=[N+](CCC(=O)O)c2c1c1ccccc1c1ccccc21.

What is the InChIKey of 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?

The InChIKey is SXZZEZJQXCBRQT-UHFFFAOYSA-R. The full InChI is InChI=1S/C59H50N2O4.C51H46N2O4.C50H43N3O4.C39H38N2O4/c1-58(38-41-20-6-3-7-21-41)51(60(35-34-53(63)64)56-49-30-18-14-26-45(49)43-24-12-16-28-47(43)54(56)58)32-10-5-11-33-52-59(2,39-42-22-8-4-9-23-42)55-48-29-17-13-25-44(48)46-27-15-19-31-50(46)57(55)61(52)36-37-65-40-62;1-50(2)43-26-16-17-27-44(43)52(32-33-57-36-54)45(50)28-10-5-11-29-46-51(34-37-18-6-3-7-19-37,35-38-20-8-4-9-21-38)48-41-24-14-12-22-39(41)40-23-13-15-25-42(40)49(48)53(46)31-30-47(55)56;1-49(2)43(52(29-30-57-33-54)42-24-23-36-15-7-8-16-37(36)46(42)49)25-21-35(32-51)22-26-44-50(3,31-34-13-5-4-6-14-34)47-40-19-11-9-17-38(40)39-18-10-12-20-41(39)48(47)53(44)28-27-45(55)56;1-38(2)31-18-12-13-19-32(31)40(24-25-45-26-42)33(38)20-6-5-7-21-34-39(3,4)36-29-16-10-8-14-27(29)28-15-9-11-17-30(28)37(36)41(34)23-22-35(43)44/h3-33,40H,34-39H2,1-2H3;3-29,36H,30-35H2,1-2H3;4-26,33H,27-31H2,1-3H3;5-21,26H,22-25H2,1-4H3/p+4.

What are the key properties of 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?

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 has a molecular weight of 2954.68 g/mol, XLogP of 40.71, 50 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 160969021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).