10H-benzo[h]quinolin-10-ide;1-(4-ethenylbenzene-6-id-1-yl)isoquinoline;iridium

C30H20IrN2-2 — CID 59523930

IUPAC10H-benzo[h]quinolin-10-ide;1-(4-ethenylbenzene-6-id-1-yl)isoquinoline;iridium
SMILESC=Cc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[c-]1cccc2ccc3cccnc3c12
InChIInChI=1S/C17H12N.C13H8N.Ir/c1-2-13-7-9-15(10-8-13)17-16-6-4-3-5-14(16)11-12-18-17;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;/h2-9,11-12H,1H2;1-5,7-9H;/q2*-1;
InChIKeyVEBLVSDNDVUOQX-UHFFFAOYSA-N
MW600.72 g/mol
LogP7.53
Rot. Bonds2

About 10H-benzo[h]quinolin-10-ide;1-(4-ethenylbenzene-6-id-1-yl)isoquinoline;iridium

10H-benzo[h]quinolin-10-ide;1-(4-ethenylbenzene-6-id-1-yl)isoquinoline;iridium (PubChem CID 59523930) has the molecular formula C30H20IrN2-2 and a molecular weight of 600.72 g/mol. Its IUPAC name is 10H-benzo[h]quinolin-10-ide;1-(4-ethenylbenzene-6-id-1-yl)isoquinoline;iridium.

Molecular Properties

Compound Name10H-benzo[h]quinolin-10-ide;1-(4-ethenylbenzene-6-id-1-yl)isoquinoline;iridium
PubChem CID59523930
Molecular FormulaC30H20IrN2-2
Molecular Weight600.72 g/mol
Exact Mass601.13
IUPAC Name10H-benzo[h]quinolin-10-ide;1-(4-ethenylbenzene-6-id-1-yl)isoquinoline;iridium
SMILESC=Cc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[c-]1cccc2ccc3cccnc3c12
InChIInChI=1S/C17H12N.C13H8N.Ir/c1-2-13-7-9-15(10-8-13)17-16-6-4-3-5-14(16)11-12-18-17;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;/h2-9,11-12H,1H2;1-5,7-9H;/q2*-1;
InChIKeyVEBLVSDNDVUOQX-UHFFFAOYSA-N
XLogP7.53
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

beryllium bis(10H-benzo[h]quinolin-10-ide)
CID 156697230
bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium);methane;octakis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);bis(1-phenylisoquinoline)
CID 161395036
1-(4-fluorobenzene-6-id-1-yl)isoquinoline
CID 102348692
iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 58986707
(Z)-1-[4-(4-ethenylphenyl)phenyl]-3-hydroxybut-2-en-1-one;iridium;1-phenylisoquinoline
CID 162506224
2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium
CID 87688961
bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium(3+));bis(2-(4-methylbenzene-6-id-1-yl)pyridine);octakis(2-phenylpyridine)
CID 157371936
iridium(3+);bis(12H-phenanthro[9,10-b]pyridin-12-ide);1,10-phenanthroline;chloride
CID 54741035
1-(4-butylbenzene-6-id-1-yl)isoquinoline;iridium
CID 58986664
10H-benzo[h]quinolin-10-ide;2-(4-fluoro-2-methylbenzene-6-id-1-yl)-3-methylpyridine;tetrakis(1-hydroxyethylideneoxidanium);1-hydroxypropylideneoxidanium;hexakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-3-methylpyridine;3-methyl-2-phenylpyridine;bis(1-phenylisoquinoline);(2,2,2-trifluoro-1-hydroxyethylidene)oxidanium
CID 162137701
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
iridium;1-(1H-naphthalen-1-id-2-yl)isoquinoline
CID 59404042

Frequently Asked Questions

What is the IUPAC name of 10H-benzo[h]quinolin-10-ide;1-(4-ethenylbenzene-6-id-1-yl)isoquinoline;iridium?
The IUPAC name of 10H-benzo[h]quinolin-10-ide;1-(4-ethenylbenzene-6-id-1-yl)isoquinoline;iridium (CID 59523930) is 10H-benzo[h]quinolin-10-ide;1-(4-ethenylbenzene-6-id-1-yl)isoquinoline;iridium.
What is the SMILES notation for 10H-benzo[h]quinolin-10-ide;1-(4-ethenylbenzene-6-id-1-yl)isoquinoline;iridium?
The canonical SMILES for 10H-benzo[h]quinolin-10-ide;1-(4-ethenylbenzene-6-id-1-yl)isoquinoline;iridium is C=Cc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[c-]1cccc2ccc3cccnc3c12.
What is the InChIKey of 10H-benzo[h]quinolin-10-ide;1-(4-ethenylbenzene-6-id-1-yl)isoquinoline;iridium?
The InChIKey is VEBLVSDNDVUOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N.C13H8N.Ir/c1-2-13-7-9-15(10-8-13)17-16-6-4-3-5-14(16)11-12-18-17;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;/h2-9,11-12H,1H2;1-5,7-9H;/q2*-1;.
What are the key properties of 10H-benzo[h]quinolin-10-ide;1-(4-ethenylbenzene-6-id-1-yl)isoquinoline;iridium?
10H-benzo[h]quinolin-10-ide;1-(4-ethenylbenzene-6-id-1-yl)isoquinoline;iridium has a molecular weight of 600.72 g/mol, XLogP of 7.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10H-benzo[h]quinolin-10-ide;1-(4-ethenylbenzene-6-id-1-yl)isoquinoline;iridium is sourced from PubChem (CID 59523930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).