1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);2-phenyl-1,3-benzothiazole;1-phenylisoquinoline;2-phenyl-3-phenylquinoxaline

C122H115F3Ir4N9O8OsP2S-2 — CID 159011854

IUPAC1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);2-phenyl-1,3-benzothiazole;1-phenylisoquinoline;2-phenyl-3-phenylquinoxaline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.C[PH+](c1ccccc1)c1ccccc1.C[PH+](c1ccccc1)c1ccccc1.Cc1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.[Ir].[Ir].[Ir].[Ir].[Os+].[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C20H13N2.C19H18N.C15H10N.C13H8NS.2C13H13P.C9H6F3N4.4C5H8O2.4Ir.Os/c1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;2*1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-5-2-3-13-6(4-5)7-14-8(16-15-7)9(10,11)12;4*1-4(6)3-5(2)7;;;;;/h1-11,13-14H;4-8,10-13H,1-3H3;1-7,9-11H;1-6,8-9H;2*2-11H,1H3;2-4H,1H3;4*3,6H,1-2H3;;;;;/q4*-1;;;-1;;;;;;;;;+1/p+2
InChIKeyYNHUJQWEVYJEBM-UHFFFAOYSA-P
MW2945.42 g/mol
LogP28.15
Rot. Bonds14

About 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);2-phenyl-1,3-benzothiazole;1-phenylisoquinoline;2-phenyl-3-phenylquinoxaline

1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);2-phenyl-1,3-benzothiazole;1-phenylisoquinoline;2-phenyl-3-phenylquinoxaline (PubChem CID 159011854) has the molecular formula C122H115F3Ir4N9O8OsP2S-2 and a molecular weight of 2945.42 g/mol. Its IUPAC name is 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);2-phenyl-1,3-benzothiazole;1-phenylisoquinoline;2-phenyl-3-phenylquinoxaline.

Molecular Properties

Compound Name1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);2-phenyl-1,3-benzothiazole;1-phenylisoquinoline;2-phenyl-3-phenylquinoxaline
PubChem CID159011854
Molecular FormulaC122H115F3Ir4N9O8OsP2S-2
Molecular Weight2945.42 g/mol
Exact Mass2948.62
IUPAC Name1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);2-phenyl-1,3-benzothiazole;1-phenylisoquinoline;2-phenyl-3-phenylquinoxaline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.C[PH+](c1ccccc1)c1ccccc1.C[PH+](c1ccccc1)c1ccccc1.Cc1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.[Ir].[Ir].[Ir].[Ir].[Os+].[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C20H13N2.C19H18N.C15H10N.C13H8NS.2C13H13P.C9H6F3N4.4C5H8O2.4Ir.Os/c1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;2*1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-5-2-3-13-6(4-5)7-14-8(16-15-7)9(10,11)12;4*1-4(6)3-5(2)7;;;;;/h1-11,13-14H;4-8,10-13H,1-3H3;1-7,9-11H;1-6,8-9H;2*2-11H,1H3;2-4H,1H3;4*3,6H,1-2H3;;;;;/q4*-1;;;-1;;;;;;;;;+1/p+2
InChIKeyYNHUJQWEVYJEBM-UHFFFAOYSA-P
XLogP28.15
TPSA266.42 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002945.42
LogP ≤ 528.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);2-phenyl-1,3-benzothiazole;1-phenylisoquinoline;2-phenyl-3-phenylquinoxaline?
The IUPAC name of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);2-phenyl-1,3-benzothiazole;1-phenylisoquinoline;2-phenyl-3-phenylquinoxaline (CID 159011854) is 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);2-phenyl-1,3-benzothiazole;1-phenylisoquinoline;2-phenyl-3-phenylquinoxaline.
What is the SMILES notation for 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);2-phenyl-1,3-benzothiazole;1-phenylisoquinoline;2-phenyl-3-phenylquinoxaline?
The canonical SMILES for 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);2-phenyl-1,3-benzothiazole;1-phenylisoquinoline;2-phenyl-3-phenylquinoxaline is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.C[PH+](c1ccccc1)c1ccccc1.C[PH+](c1ccccc1)c1ccccc1.Cc1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.[Ir].[Ir].[Ir].[Ir].[Os+].[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);2-phenyl-1,3-benzothiazole;1-phenylisoquinoline;2-phenyl-3-phenylquinoxaline?
The InChIKey is YNHUJQWEVYJEBM-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H13N2.C19H18N.C15H10N.C13H8NS.2C13H13P.C9H6F3N4.4C5H8O2.4Ir.Os/c1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;2*1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-5-2-3-13-6(4-5)7-14-8(16-15-7)9(10,11)12;4*1-4(6)3-5(2)7;;;;;/h1-11,13-14H;4-8,10-13H,1-3H3;1-7,9-11H;1-6,8-9H;2*2-11H,1H3;2-4H,1H3;4*3,6H,1-2H3;;;;;/q4*-1;;;-1;;;;;;;;;+1/p+2.
What are the key properties of 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);2-phenyl-1,3-benzothiazole;1-phenylisoquinoline;2-phenyl-3-phenylquinoxaline?
1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);2-phenyl-1,3-benzothiazole;1-phenylisoquinoline;2-phenyl-3-phenylquinoxaline has a molecular weight of 2945.42 g/mol, XLogP of 28.15, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+);2-phenyl-1,3-benzothiazole;1-phenylisoquinoline;2-phenyl-3-phenylquinoxaline is sourced from PubChem (CID 159011854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).