3-[3-[(E)-3-chloroprop-2-enyl]-2-[(1E,3E,5Z)-5-[3-cyclohex-2-en-1-yl-1-(2-formyloxyethyl)-3-methyl-4-nitroindol-2-ylidene]penta-1,3-dienyl]-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid

C56H51ClN3O6+ — CID 58471202

About 3-[3-[(E)-3-chloroprop-2-enyl]-2-[(1E,3E,5Z)-5-[3-cyclohex-2-en-1-yl-1-(2-formyloxyethyl)-3-methyl-4-nitroindol-2-ylidene]penta-1,3-dienyl]-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid

3-[3-[(E)-3-chloroprop-2-enyl]-2-[(1E,3E,5Z)-5-[3-cyclohex-2-en-1-yl-1-(2-formyloxyethyl)-3-methyl-4-nitroindol-2-ylidene]penta-1,3-dienyl]-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid (PubChem CID 58471202) has the molecular formula C56H51ClN3O6+ and a molecular weight of 897.49 g/mol. Its IUPAC name is 3-[3-[(E)-3-chloroprop-2-enyl]-2-[(1E,3E,5Z)-5-[3-cyclohex-2-en-1-yl-1-(2-formyloxyethyl)-3-methyl-4-nitroindol-2-ylidene]penta-1,3-dienyl]-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(E)-3-chloroprop-2-enyl]-2-[(1E,3E,5Z)-5-[3-cyclohex-2-en-1-yl-1-(2-formyloxyethyl)-3-methyl-4-nitroindol-2-ylidene]penta-1,3-dienyl]-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
• PubChem CID: 58471202
• Molecular Formula: C56H51ClN3O6+
• Molecular Weight: 897.49 g/mol
• Exact Mass: 896.35
• IUPAC Name: 3-[3-[(E)-3-chloroprop-2-enyl]-2-[(1E,3E,5Z)-5-[3-cyclohex-2-en-1-yl-1-(2-formyloxyethyl)-3-methyl-4-nitroindol-2-ylidene]penta-1,3-dienyl]-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
• SMILES: CC1(C2C=CCCC2)/C(=C/C=C/C=C/C2=[N+](CCC(=O)O)c3c(c4ccccc4c4ccccc34)C2(C/C=C/Cl)Cc2cccc3ccccc23)N(CCOC=O)c2cccc([N+](=O)[O-])c21
• InChI: InChI=1S/C56H50ClN3O6/c1-55(41-20-4-2-5-21-41)49(58(35-36-66-38-61)47-27-15-28-48(53(47)55)60(64)65)29-6-3-7-30-50-56(32-16-33-57,37-40-19-14-18-39-17-8-9-22-42(39)40)52-45-25-12-10-23-43(45)44-24-11-13-26-46(44)54(52)59(50)34-31-51(62)63/h3-4,6-20,22-30,33,38,41H,2,5,21,31-32,34-37H2,1H3/p+1/b33-16+
• InChIKey: GOFACCBEUINODG-MHDJOFBISA-O
• XLogP: 12.55
• TPSA: 112.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.49
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-3-chloroprop-2-enyl]-2-[(1E,3E,5Z)-5-[3-cyclohex-2-en-1-yl-1-(2-formyloxyethyl)-3-methyl-4-nitroindol-2-ylidene]penta-1,3-dienyl]-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?

The IUPAC name of 3-[3-[(E)-3-chloroprop-2-enyl]-2-[(1E,3E,5Z)-5-[3-cyclohex-2-en-1-yl-1-(2-formyloxyethyl)-3-methyl-4-nitroindol-2-ylidene]penta-1,3-dienyl]-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid (CID 58471202) is 3-[3-[(E)-3-chloroprop-2-enyl]-2-[(1E,3E,5Z)-5-[3-cyclohex-2-en-1-yl-1-(2-formyloxyethyl)-3-methyl-4-nitroindol-2-ylidene]penta-1,3-dienyl]-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid.

What is the SMILES notation for 3-[3-[(E)-3-chloroprop-2-enyl]-2-[(1E,3E,5Z)-5-[3-cyclohex-2-en-1-yl-1-(2-formyloxyethyl)-3-methyl-4-nitroindol-2-ylidene]penta-1,3-dienyl]-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?

The canonical SMILES for 3-[3-[(E)-3-chloroprop-2-enyl]-2-[(1E,3E,5Z)-5-[3-cyclohex-2-en-1-yl-1-(2-formyloxyethyl)-3-methyl-4-nitroindol-2-ylidene]penta-1,3-dienyl]-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid is CC1(C2C=CCCC2)/C(=C/C=C/C=C/C2=[N+](CCC(=O)O)c3c(c4ccccc4c4ccccc34)C2(C/C=C/Cl)Cc2cccc3ccccc23)N(CCOC=O)c2cccc([N+](=O)[O-])c21.

What is the InChIKey of 3-[3-[(E)-3-chloroprop-2-enyl]-2-[(1E,3E,5Z)-5-[3-cyclohex-2-en-1-yl-1-(2-formyloxyethyl)-3-methyl-4-nitroindol-2-ylidene]penta-1,3-dienyl]-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?

The InChIKey is GOFACCBEUINODG-MHDJOFBISA-O. The full InChI is InChI=1S/C56H50ClN3O6/c1-55(41-20-4-2-5-21-41)49(58(35-36-66-38-61)47-27-15-28-48(53(47)55)60(64)65)29-6-3-7-30-50-56(32-16-33-57,37-40-19-14-18-39-17-8-9-22-42(39)40)52-45-25-12-10-23-43(45)44-24-11-13-26-46(44)54(52)59(50)34-31-51(62)63/h3-4,6-20,22-30,33,38,41H,2,5,21,31-32,34-37H2,1H3/p+1/b33-16+.

What are the key properties of 3-[3-[(E)-3-chloroprop-2-enyl]-2-[(1E,3E,5Z)-5-[3-cyclohex-2-en-1-yl-1-(2-formyloxyethyl)-3-methyl-4-nitroindol-2-ylidene]penta-1,3-dienyl]-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?

3-[3-[(E)-3-chloroprop-2-enyl]-2-[(1E,3E,5Z)-5-[3-cyclohex-2-en-1-yl-1-(2-formyloxyethyl)-3-methyl-4-nitroindol-2-ylidene]penta-1,3-dienyl]-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid has a molecular weight of 897.49 g/mol, XLogP of 12.55, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(E)-3-chloroprop-2-enyl]-2-[(1E,3E,5Z)-5-[3-cyclohex-2-en-1-yl-1-(2-formyloxyethyl)-3-methyl-4-nitroindol-2-ylidene]penta-1,3-dienyl]-3-(naphthalen-1-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 58471202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).