3-[2-[5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid

C110H102ClN6O13S+3 — CID 123504004

About 3-[2-[5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid

3-[2-[5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid (PubChem CID 123504004) has the molecular formula C110H102ClN6O13S+3 and a molecular weight of 1783.57 g/mol. Its IUPAC name is 3-[2-[5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
• PubChem CID: 123504004
• Molecular Formula: C110H102ClN6O13S+3
• Molecular Weight: 1783.57 g/mol
• Exact Mass: 1781.69
• IUPAC Name: 3-[2-[5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
• SMILES: CC1(C)C(/C=C/C=C/C=C2/Cc3ccccc3N2CCOC=O)=[N+](CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(=CC=CC=Cc2oc3cc(Cl)ccc3[n+]2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.Cc1ccc2sc(C=CC=CC=C3N(CCC(=O)O)c4c(c5ccccc5c5ccccc45)C3(C)C)[n+](CCOC=O)c2c1
• InChI: InChI=1S/C37H34N2O4S.C37H34N2O4.C36H31ClN2O5/c1-25-17-18-31-30(23-25)38(21-22-43-24-40)33(44-31)16-6-4-5-15-32-37(2,3)35-28-13-9-7-11-26(28)27-12-8-10-14-29(27)36(35)39(32)20-19-34(41)42;1-37(2)33(19-5-3-4-13-27-24-26-12-6-11-18-32(26)38(27)22-23-43-25-40)39(21-20-34(41)42)36-31-17-10-8-15-29(31)28-14-7-9-16-30(28)35(36)37;1-36(2)31(14-4-3-5-15-32-38(20-21-43-23-40)29-17-16-24(37)22-30(29)44-32)39(19-18-33(41)42)35-28-13-9-7-11-26(28)25-10-6-8-12-27(25)34(35)36/h4-18,23-24H,19-22H2,1-3H3;3-19,25H,20-24H2,1-2H3;3-17,22-23H,18-21H2,1-2H3/p+3
• InChIKey: GXAGIWLYUBJVLH-UHFFFAOYSA-Q
• XLogP: 22.36
• TPSA: 224.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1783.57
LogP ≤ 5	22.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid?

The IUPAC name of 3-[2-[5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid (CID 123504004) is 3-[2-[5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid.

What is the SMILES notation for 3-[2-[5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid?

The canonical SMILES for 3-[2-[5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid is CC1(C)C(/C=C/C=C/C=C2/Cc3ccccc3N2CCOC=O)=[N+](CCC(=O)O)c2c1c1ccccc1c1ccccc21.CC1(C)C(=CC=CC=Cc2oc3cc(Cl)ccc3[n+]2CCOC=O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.Cc1ccc2sc(C=CC=CC=C3N(CCC(=O)O)c4c(c5ccccc5c5ccccc45)C3(C)C)[n+](CCOC=O)c2c1.

What is the InChIKey of 3-[2-[5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid?

The InChIKey is GXAGIWLYUBJVLH-UHFFFAOYSA-Q. The full InChI is InChI=1S/C37H34N2O4S.C37H34N2O4.C36H31ClN2O5/c1-25-17-18-31-30(23-25)38(21-22-43-24-40)33(44-31)16-6-4-5-15-32-37(2,3)35-28-13-9-7-11-26(28)27-12-8-10-14-29(27)36(35)39(32)20-19-34(41)42;1-37(2)33(19-5-3-4-13-27-24-26-12-6-11-18-32(26)38(27)22-23-43-25-40)39(21-20-34(41)42)36-31-17-10-8-15-29(31)28-14-7-9-16-30(28)35(36)37;1-36(2)31(14-4-3-5-15-32-38(20-21-43-23-40)29-17-16-24(37)22-30(29)44-32)39(19-18-33(41)42)35-28-13-9-7-11-26(28)25-10-6-8-12-27(25)34(35)36/h4-18,23-24H,19-22H2,1-3H3;3-19,25H,20-24H2,1-2H3;3-17,22-23H,18-21H2,1-2H3/p+3.

What are the key properties of 3-[2-[5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid?

3-[2-[5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid has a molecular weight of 1783.57 g/mol, XLogP of 22.36, 30 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[6-chloro-3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[5-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 123504004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).