bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;tetrakis(1-phenylisoquinoline);platinum(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide

C163H123Ir3N11O4Pt-6 — CID 159287559

IUPACbis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;tetrakis(1-phenylisoquinoline);platinum(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.[Ir].[Ir].[Ir].[Pt+2].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.c1ccc(-c2nccc3ccccc23)cc1
InChIInChI=1S/C44H28N4.2C17H14N.C15H11N.4C15H10N.2C5H8O2.3Ir.Pt/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;2*1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;5*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-4(6)3-5(2)7;;;;/h1-28H;2*3-10H,1-2H3;1-11H;4*1-7,9-11H;2*3,6H,1-2H3;;;;/q-2;2*-1;;4*-1;;;;;;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;;;;;;;;;;;
InChIKeyJCKHRPSERQUHEM-HAIPQUNASA-N
MW3071.58 g/mol
LogP39.99
Rot. Bonds13

About bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;tetrakis(1-phenylisoquinoline);platinum(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide

bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;tetrakis(1-phenylisoquinoline);platinum(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide (PubChem CID 159287559) has the molecular formula C163H123Ir3N11O4Pt-6 and a molecular weight of 3071.58 g/mol. Its IUPAC name is bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;tetrakis(1-phenylisoquinoline);platinum(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide.

Molecular Properties

Compound Namebis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;tetrakis(1-phenylisoquinoline);platinum(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
PubChem CID159287559
Molecular FormulaC163H123Ir3N11O4Pt-6
Molecular Weight3071.58 g/mol
Exact Mass3071.83
IUPAC Namebis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;tetrakis(1-phenylisoquinoline);platinum(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.[Ir].[Ir].[Ir].[Pt+2].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.c1ccc(-c2nccc3ccccc23)cc1
InChIInChI=1S/C44H28N4.2C17H14N.C15H11N.4C15H10N.2C5H8O2.3Ir.Pt/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;2*1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;5*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-4(6)3-5(2)7;;;;/h1-28H;2*3-10H,1-2H3;1-11H;4*1-7,9-11H;2*3,6H,1-2H3;;;;/q-2;2*-1;;4*-1;;;;;;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;;;;;;;;;;;
InChIKeyJCKHRPSERQUHEM-HAIPQUNASA-N
XLogP39.99
TPSA218.81 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003071.58
LogP ≤ 539.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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 bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;tetrakis(1-phenylisoquinoline);platinum(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide with MolForge

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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;lanthanum;5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 139247176
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
6-(3,5-dimethylbenzene-6-id-1-yl)-1,1,4,4-tetramethyl-2,3-dihydro-[1,4]disilino[2,3-g]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 162488836
4-(3,5-dimethylbenzene-6-id-1-yl)-3,7-phenanthroline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 168852713
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 159758590
4-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 154625570
(Z)-1-[4-(4-ethenylphenyl)phenyl]-3-hydroxybut-2-en-1-one;iridium;1-phenylisoquinoline
CID 162506224
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)isoquinoline;1-phenylisoquinoline
CID 158724529
4-hydroxypent-3-en-2-one;1-indol-1-id-2-ylisoquinoline;iridium
CID 163765492
1-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 171460255
(Z)-4-hydroxypent-3-en-2-one;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;1-phenylisoquinoline
CID 156674454

Frequently Asked Questions

What is the IUPAC name of bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;tetrakis(1-phenylisoquinoline);platinum(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide?
The IUPAC name of bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;tetrakis(1-phenylisoquinoline);platinum(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide (CID 159287559) is bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;tetrakis(1-phenylisoquinoline);platinum(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide.
What is the SMILES notation for bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;tetrakis(1-phenylisoquinoline);platinum(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide?
The canonical SMILES for bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;tetrakis(1-phenylisoquinoline);platinum(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide is C1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.[Ir].[Ir].[Ir].[Pt+2].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.c1ccc(-c2nccc3ccccc23)cc1.
What is the InChIKey of bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;tetrakis(1-phenylisoquinoline);platinum(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide?
The InChIKey is JCKHRPSERQUHEM-HAIPQUNASA-N. The full InChI is InChI=1S/C44H28N4.2C17H14N.C15H11N.4C15H10N.2C5H8O2.3Ir.Pt/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;2*1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;5*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-4(6)3-5(2)7;;;;/h1-28H;2*3-10H,1-2H3;1-11H;4*1-7,9-11H;2*3,6H,1-2H3;;;;/q-2;2*-1;;4*-1;;;;;;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;;;;;;;;;;;.
What are the key properties of bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;tetrakis(1-phenylisoquinoline);platinum(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide?
bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;tetrakis(1-phenylisoquinoline);platinum(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide has a molecular weight of 3071.58 g/mol, XLogP of 39.99, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;tetrakis(1-phenylisoquinoline);platinum(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide is sourced from PubChem (CID 159287559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).