bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;2-phenylpyridine;platinum;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine

C85H67F3Ir4N6O4Pt-6 — CID 159673976

IUPACbis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;2-phenylpyridine;platinum;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1cc2ccccc2cc1-c1cc2ccccc2cn1.[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C19H12N.C14H12N2.C12H7F3N.C11H8N.2C5H8O2.4Ir.Pt/c1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-2-6-15-11-17(10-9-14(15)5-1)19-12-16-7-3-4-8-18(16)13-20-19;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;;;/h2*1-9,11-13H;2-7,9-11H,1H3;1-4,6-8H;1-6,8-9H;2*3,6H,1-2H3;;;;;/q2*-1;-2;2*-1;;;;;;;
InChIKeyNLRQFUAMXXEYQG-UHFFFAOYSA-N
MW2257.45 g/mol
LogP21.08
Rot. Bonds7

About bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;2-phenylpyridine;platinum;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine

bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;2-phenylpyridine;platinum;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (PubChem CID 159673976) has the molecular formula C85H67F3Ir4N6O4Pt-6 and a molecular weight of 2257.45 g/mol. Its IUPAC name is bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;2-phenylpyridine;platinum;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Namebis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;2-phenylpyridine;platinum;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
PubChem CID159673976
Molecular FormulaC85H67F3Ir4N6O4Pt-6
Molecular Weight2257.45 g/mol
Exact Mass2259.34
IUPAC Namebis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;2-phenylpyridine;platinum;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1cc2ccccc2cc1-c1cc2ccccc2cn1.[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C19H12N.C14H12N2.C12H7F3N.C11H8N.2C5H8O2.4Ir.Pt/c1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-2-6-15-11-17(10-9-14(15)5-1)19-12-16-7-3-4-8-18(16)13-20-19;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;;;/h2*1-9,11-13H;2-7,9-11H,1H3;1-4,6-8H;1-6,8-9H;2*3,6H,1-2H3;;;;;/q2*-1;-2;2*-1;;;;;;;
InChIKeyNLRQFUAMXXEYQG-UHFFFAOYSA-N
XLogP21.08
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002257.45
LogP ≤ 521.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;2-phenylpyridine;platinum;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The IUPAC name of bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;2-phenylpyridine;platinum;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (CID 159673976) is bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;2-phenylpyridine;platinum;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;2-phenylpyridine;platinum;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;2-phenylpyridine;platinum;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1cc2ccccc2cc1-c1cc2ccccc2cn1.[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;2-phenylpyridine;platinum;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The InChIKey is NLRQFUAMXXEYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H12N.C14H12N2.C12H7F3N.C11H8N.2C5H8O2.4Ir.Pt/c1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-2-6-15-11-17(10-9-14(15)5-1)19-12-16-7-3-4-8-18(16)13-20-19;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;;;/h2*1-9,11-13H;2-7,9-11H,1H3;1-4,6-8H;1-6,8-9H;2*3,6H,1-2H3;;;;;/q2*-1;-2;2*-1;;;;;;;.
What are the key properties of bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;2-phenylpyridine;platinum;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;2-phenylpyridine;platinum;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 2257.45 g/mol, XLogP of 21.08, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;2-phenylpyridine;platinum;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 159673976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).