3-[3-benzyl-2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E)-5-[1,3-bis(2-formyloxyethyl)imidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-butyl-3-(2-formyloxyethyl)-4-methylimidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-pyrrol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid

C149H144N10O19SSe+4 — CID 157108384

About 3-[3-benzyl-2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E)-5-[1,3-bis(2-formyloxyethyl)imidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-butyl-3-(2-formyloxyethyl)-4-methylimidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-pyrrol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid

3-[3-benzyl-2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E)-5-[1,3-bis(2-formyloxyethyl)imidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-butyl-3-(2-formyloxyethyl)-4-methylimidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-pyrrol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid (PubChem CID 157108384) has the molecular formula C149H144N10O19SSe+4 and a molecular weight of 2489.87 g/mol. Its IUPAC name is 3-[3-benzyl-2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E)-5-[1,3-bis(2-formyloxyethyl)imidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-butyl-3-(2-formyloxyethyl)-4-methylimidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-pyrrol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-benzyl-2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E)-5-[1,3-bis(2-formyloxyethyl)imidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-butyl-3-(2-formyloxyethyl)-4-methylimidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-pyrrol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid
• PubChem CID: 157108384
• Molecular Formula: C149H144N10O19SSe+4
• Molecular Weight: 2489.87 g/mol
• Exact Mass: 2488.95
• IUPAC Name: 3-[3-benzyl-2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E)-5-[1,3-bis(2-formyloxyethyl)imidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-butyl-3-(2-formyloxyethyl)-4-methylimidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-pyrrol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid
• SMILES: CC1(Cc2ccccc2)C(/C=C/C=C/C=C2\N(CCOC=O)c3c(c4ccccc4c4ccccc34)C2(C)C)=[N+](CCC(=O)O)c2c1c1ccccc1c1ccccc21.CCCCN1CC(C)N(CCOC=O)/C1=C\C=C\C=C\c1oc2c3ccccc3c3ccccc3c2[n+]1CCC(=O)O.O=COCCN1C=CC/C1=C/C=C/C=C/c1sc2c3ccccc3c3ccccc3c2[n+]1CCC(=O)O.O=COCCN1CCN(CCOC=O)C1=C/C=C/C=C/c1[se]c2c3ccccc3c3ccccc3c2[n+]1CCC(=O)O
• InChI: InChI=1S/C53H46N2O4.C34H37N3O5.C32H31N3O6Se.C30H26N2O4S/c1-52(2)45(55(32-33-59-35-56)50-43-26-16-12-22-39(43)37-20-10-14-24-41(37)48(50)52)28-8-5-9-29-46-53(3,34-36-18-6-4-7-19-36)49-42-25-15-11-21-38(42)40-23-13-17-27-44(40)51(49)54(46)31-30-47(57)58;1-3-4-19-35-23-25(2)36(21-22-41-24-38)30(35)16-6-5-7-17-31-37(20-18-32(39)40)33-28-14-10-8-12-26(28)27-13-9-11-15-29(27)34(33)42-31;36-22-40-20-18-33-16-17-34(19-21-41-23-37)28(33)12-2-1-3-13-29-35(15-14-30(38)39)31-26-10-6-4-8-24(26)25-9-5-7-11-27(25)32(31)42-29;33-21-36-20-19-31-17-8-10-22(31)9-2-1-3-15-27-32(18-16-28(34)35)29-25-13-6-4-11-23(25)24-12-5-7-14-26(24)30(29)37-27/h4-29,35H,30-34H2,1-3H3;5-17,24-25H,3-4,18-23H2,1-2H3;1-13,22-23H,14-21H2;1-9,11-15,17,21H,10,16,18-20H2/p+4
• InChIKey: AGOJKVMFPLVUKO-UHFFFAOYSA-R
• XLogP: 26.39
• TPSA: 327.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 49
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2489.87
LogP ≤ 5	26.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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': 'heavy_metal', '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-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E)-5-[1,3-bis(2-formyloxyethyl)imidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-butyl-3-(2-formyloxyethyl)-4-methylimidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-pyrrol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid?

The IUPAC name of 3-[3-benzyl-2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E)-5-[1,3-bis(2-formyloxyethyl)imidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-butyl-3-(2-formyloxyethyl)-4-methylimidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-pyrrol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid (CID 157108384) is 3-[3-benzyl-2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E)-5-[1,3-bis(2-formyloxyethyl)imidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-butyl-3-(2-formyloxyethyl)-4-methylimidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-pyrrol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid.

What is the SMILES notation for 3-[3-benzyl-2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E)-5-[1,3-bis(2-formyloxyethyl)imidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-butyl-3-(2-formyloxyethyl)-4-methylimidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-pyrrol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid?

The canonical SMILES for 3-[3-benzyl-2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E)-5-[1,3-bis(2-formyloxyethyl)imidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-butyl-3-(2-formyloxyethyl)-4-methylimidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-pyrrol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid is CC1(Cc2ccccc2)C(/C=C/C=C/C=C2\N(CCOC=O)c3c(c4ccccc4c4ccccc34)C2(C)C)=[N+](CCC(=O)O)c2c1c1ccccc1c1ccccc21.CCCCN1CC(C)N(CCOC=O)/C1=C\C=C\C=C\c1oc2c3ccccc3c3ccccc3c2[n+]1CCC(=O)O.O=COCCN1C=CC/C1=C/C=C/C=C/c1sc2c3ccccc3c3ccccc3c2[n+]1CCC(=O)O.O=COCCN1CCN(CCOC=O)C1=C/C=C/C=C/c1[se]c2c3ccccc3c3ccccc3c2[n+]1CCC(=O)O.

What is the InChIKey of 3-[3-benzyl-2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E)-5-[1,3-bis(2-formyloxyethyl)imidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-butyl-3-(2-formyloxyethyl)-4-methylimidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-pyrrol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid?

The InChIKey is AGOJKVMFPLVUKO-UHFFFAOYSA-R. The full InChI is InChI=1S/C53H46N2O4.C34H37N3O5.C32H31N3O6Se.C30H26N2O4S/c1-52(2)45(55(32-33-59-35-56)50-43-26-16-12-22-39(43)37-20-10-14-24-41(37)48(50)52)28-8-5-9-29-46-53(3,34-36-18-6-4-7-19-36)49-42-25-15-11-21-38(42)40-23-13-17-27-44(40)51(49)54(46)31-30-47(57)58;1-3-4-19-35-23-25(2)36(21-22-41-24-38)30(35)16-6-5-7-17-31-37(20-18-32(39)40)33-28-14-10-8-12-26(28)27-13-9-11-15-29(27)34(33)42-31;36-22-40-20-18-33-16-17-34(19-21-41-23-37)28(33)12-2-1-3-13-29-35(15-14-30(38)39)31-26-10-6-4-8-24(26)25-9-5-7-11-27(25)32(31)42-29;33-21-36-20-19-31-17-8-10-22(31)9-2-1-3-15-27-32(18-16-28(34)35)29-25-13-6-4-11-23(25)24-12-5-7-14-26(24)30(29)37-27/h4-29,35H,30-34H2,1-3H3;5-17,24-25H,3-4,18-23H2,1-2H3;1-13,22-23H,14-21H2;1-9,11-15,17,21H,10,16,18-20H2/p+4.

What are the key properties of 3-[3-benzyl-2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E)-5-[1,3-bis(2-formyloxyethyl)imidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-butyl-3-(2-formyloxyethyl)-4-methylimidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-pyrrol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid?

3-[3-benzyl-2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E)-5-[1,3-bis(2-formyloxyethyl)imidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-butyl-3-(2-formyloxyethyl)-4-methylimidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-pyrrol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid has a molecular weight of 2489.87 g/mol, XLogP of 26.39, 49 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-benzyl-2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3-methylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid;3-[2-[(1E,3E)-5-[1,3-bis(2-formyloxyethyl)imidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-butyl-3-(2-formyloxyethyl)-4-methylimidazolidin-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3H-pyrrol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid is sourced from PubChem (CID 157108384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).