oxocobalt;pyrrol-1-ide-2,5-dione;1,3,3-trimethyl-2-[2-phenyl-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole

C35H34CoN3O3- — CID 173471335

About oxocobalt;pyrrol-1-ide-2,5-dione;1,3,3-trimethyl-2-[2-phenyl-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole

oxocobalt;pyrrol-1-ide-2,5-dione;1,3,3-trimethyl-2-[2-phenyl-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole (PubChem CID 173471335) has the molecular formula C35H34CoN3O3- and a molecular weight of 603.61 g/mol. Its IUPAC name is oxocobalt;pyrrol-1-ide-2,5-dione;1,3,3-trimethyl-2-[2-phenyl-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole.

Molecular Properties

• Compound Name: oxocobalt;pyrrol-1-ide-2,5-dione;1,3,3-trimethyl-2-[2-phenyl-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
• PubChem CID: 173471335
• Molecular Formula: C35H34CoN3O3-
• Molecular Weight: 603.61 g/mol
• Exact Mass: 603.19
• IUPAC Name: oxocobalt;pyrrol-1-ide-2,5-dione;1,3,3-trimethyl-2-[2-phenyl-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
• SMILES: CN1C(=CC(=CC2=[N+](C)c3ccccc3C2(C)C)c2cc[c-]cc2)C(C)(C)c2ccccc21.O=C1C=CC(=O)[N-]1.O=[Co]
• InChI: InChI=1S/C31H32N2.C4H3NO2.Co.O/c1-30(2)24-16-10-12-18-26(24)32(5)28(30)20-23(22-14-8-7-9-15-22)21-29-31(3,4)25-17-11-13-19-27(25)33(29)6;6-3-1-2-4(7)5-3;;/h8-21H,1-6H3;1-2H,(H,5,6,7);;/p-1
• InChIKey: GCDFUIDSQWYEEG-UHFFFAOYSA-M
• XLogP: 6.75
• TPSA: 71.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.61
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of oxocobalt;pyrrol-1-ide-2,5-dione;1,3,3-trimethyl-2-[2-phenyl-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?

The IUPAC name of oxocobalt;pyrrol-1-ide-2,5-dione;1,3,3-trimethyl-2-[2-phenyl-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole (CID 173471335) is oxocobalt;pyrrol-1-ide-2,5-dione;1,3,3-trimethyl-2-[2-phenyl-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole.

What is the SMILES notation for oxocobalt;pyrrol-1-ide-2,5-dione;1,3,3-trimethyl-2-[2-phenyl-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?

The canonical SMILES for oxocobalt;pyrrol-1-ide-2,5-dione;1,3,3-trimethyl-2-[2-phenyl-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole is CN1C(=CC(=CC2=[N+](C)c3ccccc3C2(C)C)c2cc[c-]cc2)C(C)(C)c2ccccc21.O=C1C=CC(=O)[N-]1.O=[Co].

What is the InChIKey of oxocobalt;pyrrol-1-ide-2,5-dione;1,3,3-trimethyl-2-[2-phenyl-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?

The InChIKey is GCDFUIDSQWYEEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H32N2.C4H3NO2.Co.O/c1-30(2)24-16-10-12-18-26(24)32(5)28(30)20-23(22-14-8-7-9-15-22)21-29-31(3,4)25-17-11-13-19-27(25)33(29)6;6-3-1-2-4(7)5-3;;/h8-21H,1-6H3;1-2H,(H,5,6,7);;/p-1.

What are the key properties of oxocobalt;pyrrol-1-ide-2,5-dione;1,3,3-trimethyl-2-[2-phenyl-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?

oxocobalt;pyrrol-1-ide-2,5-dione;1,3,3-trimethyl-2-[2-phenyl-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole has a molecular weight of 603.61 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for oxocobalt;pyrrol-1-ide-2,5-dione;1,3,3-trimethyl-2-[2-phenyl-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole is sourced from PubChem (CID 173471335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).