tris(4-hydroxypent-3-en-2-one);heptakis(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;bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine

C156H120F3Ir7N12O6Pt-11 — CID 158096635

IUPACtris(4-hydroxypent-3-en-2-one);heptakis(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;bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESCC(=O)C=C(C)O.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].[Ir].[Ir].[Ir].[Pt].[c-]1cc2ccccc2cc1-c1cc2ccccc2cn1.[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1cnccc1-c1nccc2ccccc12
InChIInChI=1S/2C19H12N.2C15H10N.C14H12N2.C14H9N2.C12H7F3N.3C11H8N.3C5H8O2.7Ir.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;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*1-4(6)3-5(2)7;;;;;;;;/h2*1-9,11-13H;2*1-7,9-11H;2-7,9-11H,1H3;1-5,7-10H;1-4,6-8H;3*1-6,8-9H;3*3,6H,1-2H3;;;;;;;;/q4*-1;-2;5*-1;;;;;;;;;;;
InChIKeyFGSPNKMZNIAQLT-UHFFFAOYSA-N
MW3856.34 g/mol
LogP37.71
Rot. Bonds13

About tris(4-hydroxypent-3-en-2-one);heptakis(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;bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine

tris(4-hydroxypent-3-en-2-one);heptakis(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;bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (PubChem CID 158096635) has the molecular formula C156H120F3Ir7N12O6Pt-11 and a molecular weight of 3856.34 g/mol. Its IUPAC name is tris(4-hydroxypent-3-en-2-one);heptakis(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;bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Nametris(4-hydroxypent-3-en-2-one);heptakis(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;bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
PubChem CID158096635
Molecular FormulaC156H120F3Ir7N12O6Pt-11
Molecular Weight3856.34 g/mol
Exact Mass3859.65
IUPAC Nametris(4-hydroxypent-3-en-2-one);heptakis(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;bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESCC(=O)C=C(C)O.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].[Ir].[Ir].[Ir].[Pt].[c-]1cc2ccccc2cc1-c1cc2ccccc2cn1.[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1cnccc1-c1nccc2ccccc12
InChIInChI=1S/2C19H12N.2C15H10N.C14H12N2.C14H9N2.C12H7F3N.3C11H8N.3C5H8O2.7Ir.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;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*1-4(6)3-5(2)7;;;;;;;;/h2*1-9,11-13H;2*1-7,9-11H;2-7,9-11H,1H3;1-5,7-10H;1-4,6-8H;3*1-6,8-9H;3*3,6H,1-2H3;;;;;;;;/q4*-1;-2;5*-1;;;;;;;;;;;
InChIKeyFGSPNKMZNIAQLT-UHFFFAOYSA-N
XLogP37.71
TPSA247.28 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms185
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003856.34
LogP ≤ 537.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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'}

Analyze tris(4-hydroxypent-3-en-2-one);heptakis(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;bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(4-hydroxypent-3-en-2-one);heptakis(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;bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The IUPAC name of tris(4-hydroxypent-3-en-2-one);heptakis(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;bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (CID 158096635) is tris(4-hydroxypent-3-en-2-one);heptakis(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;bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for tris(4-hydroxypent-3-en-2-one);heptakis(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;bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for tris(4-hydroxypent-3-en-2-one);heptakis(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;bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine is CC(=O)C=C(C)O.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].[Ir].[Ir].[Ir].[Pt].[c-]1cc2ccccc2cc1-c1cc2ccccc2cn1.[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1cnccc1-c1nccc2ccccc12.
What is the InChIKey of tris(4-hydroxypent-3-en-2-one);heptakis(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;bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The InChIKey is FGSPNKMZNIAQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H12N.2C15H10N.C14H12N2.C14H9N2.C12H7F3N.3C11H8N.3C5H8O2.7Ir.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;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*1-4(6)3-5(2)7;;;;;;;;/h2*1-9,11-13H;2*1-7,9-11H;2-7,9-11H,1H3;1-5,7-10H;1-4,6-8H;3*1-6,8-9H;3*3,6H,1-2H3;;;;;;;;/q4*-1;-2;5*-1;;;;;;;;;;;.
What are the key properties of tris(4-hydroxypent-3-en-2-one);heptakis(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;bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
tris(4-hydroxypent-3-en-2-one);heptakis(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;bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 3856.34 g/mol, XLogP of 37.71, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-hydroxypent-3-en-2-one);heptakis(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;bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 158096635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).