1-(3-bromobenzene-6-id-1-yl)isoquinoline;2-(3-bromobenzene-6-id-1-yl)pyridine;bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylpyridine

C90H82Br2Ir4N4O8-4 — CID 162087180

IUPAC1-(3-bromobenzene-6-id-1-yl)isoquinoline;2-(3-bromobenzene-6-id-1-yl)pyridine;bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylpyridine
SMILESBrc1cc[c-]c(-c2ccccn2)c1.Brc1cc[c-]c(-c2nccc3ccccc23)c1.C=Cc1ccc(CCC(O)=CC(C)=O)cc1.C=Cc1ccc(CCC(O)=CC(C)=O)cc1.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H9BrN.C15H10N.2C14H16O2.C11H7BrN.C11H8N.2C5H8O2.4Ir/c16-13-6-3-5-12(10-13)15-14-7-2-1-4-11(14)8-9-17-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-3-12-4-6-13(7-5-12)8-9-14(16)10-11(2)15;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;;/h1-4,6-10H;1-7,9-11H;2*3-7,10,16H,1,8-9H2,2H3;1-3,5-8H;1-6,8-9H;2*3,6H,1-2H3;;;;/q2*-1;;;2*-1;;;;;;
InChIKeyBQNFGRPKGKYNFC-UHFFFAOYSA-N
MW2276.34 g/mol
LogP22.68
Rot. Bonds16

About 1-(3-bromobenzene-6-id-1-yl)isoquinoline;2-(3-bromobenzene-6-id-1-yl)pyridine;bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylpyridine

1-(3-bromobenzene-6-id-1-yl)isoquinoline;2-(3-bromobenzene-6-id-1-yl)pyridine;bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylpyridine (PubChem CID 162087180) has the molecular formula C90H82Br2Ir4N4O8-4 and a molecular weight of 2276.34 g/mol. Its IUPAC name is 1-(3-bromobenzene-6-id-1-yl)isoquinoline;2-(3-bromobenzene-6-id-1-yl)pyridine;bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylpyridine.

Molecular Properties

Compound Name1-(3-bromobenzene-6-id-1-yl)isoquinoline;2-(3-bromobenzene-6-id-1-yl)pyridine;bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylpyridine
PubChem CID162087180
Molecular FormulaC90H82Br2Ir4N4O8-4
Molecular Weight2276.34 g/mol
Exact Mass2276.30
IUPAC Name1-(3-bromobenzene-6-id-1-yl)isoquinoline;2-(3-bromobenzene-6-id-1-yl)pyridine;bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylpyridine
SMILESBrc1cc[c-]c(-c2ccccn2)c1.Brc1cc[c-]c(-c2nccc3ccccc23)c1.C=Cc1ccc(CCC(O)=CC(C)=O)cc1.C=Cc1ccc(CCC(O)=CC(C)=O)cc1.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H9BrN.C15H10N.2C14H16O2.C11H7BrN.C11H8N.2C5H8O2.4Ir/c16-13-6-3-5-12(10-13)15-14-7-2-1-4-11(14)8-9-17-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-3-12-4-6-13(7-5-12)8-9-14(16)10-11(2)15;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;;/h1-4,6-10H;1-7,9-11H;2*3-7,10,16H,1,8-9H2,2H3;1-3,5-8H;1-6,8-9H;2*3,6H,1-2H3;;;;/q2*-1;;;2*-1;;;;;;
InChIKeyBQNFGRPKGKYNFC-UHFFFAOYSA-N
XLogP22.68
TPSA200.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002276.34
LogP ≤ 522.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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 1-(3-bromobenzene-6-id-1-yl)isoquinoline;2-(3-bromobenzene-6-id-1-yl)pyridine;bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylpyridine with MolForge

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Related Compounds

bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(iridium);1-phenylisoquinoline;2-phenylpyridine
CID 158073617
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
(Z)-1-[4-(4-ethenylphenyl)phenyl]-3-hydroxybut-2-en-1-one;iridium;1-phenylisoquinoline
CID 162506224
6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 147243920
bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 159758590
(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;4-hydroxypent-3-en-2-one;bis(iridium);4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine
CID 159047004
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;2-phenylquinoline
CID 161379115
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylquinoline)
CID 159707573
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromobenzene-6-id-1-yl)isoquinoline;2-(3-bromobenzene-6-id-1-yl)pyridine;bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylpyridine?
The IUPAC name of 1-(3-bromobenzene-6-id-1-yl)isoquinoline;2-(3-bromobenzene-6-id-1-yl)pyridine;bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylpyridine (CID 162087180) is 1-(3-bromobenzene-6-id-1-yl)isoquinoline;2-(3-bromobenzene-6-id-1-yl)pyridine;bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylpyridine.
What is the SMILES notation for 1-(3-bromobenzene-6-id-1-yl)isoquinoline;2-(3-bromobenzene-6-id-1-yl)pyridine;bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylpyridine?
The canonical SMILES for 1-(3-bromobenzene-6-id-1-yl)isoquinoline;2-(3-bromobenzene-6-id-1-yl)pyridine;bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylpyridine is Brc1cc[c-]c(-c2ccccn2)c1.Brc1cc[c-]c(-c2nccc3ccccc23)c1.C=Cc1ccc(CCC(O)=CC(C)=O)cc1.C=Cc1ccc(CCC(O)=CC(C)=O)cc1.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of 1-(3-bromobenzene-6-id-1-yl)isoquinoline;2-(3-bromobenzene-6-id-1-yl)pyridine;bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylpyridine?
The InChIKey is BQNFGRPKGKYNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN.C15H10N.2C14H16O2.C11H7BrN.C11H8N.2C5H8O2.4Ir/c16-13-6-3-5-12(10-13)15-14-7-2-1-4-11(14)8-9-17-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-3-12-4-6-13(7-5-12)8-9-14(16)10-11(2)15;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;;/h1-4,6-10H;1-7,9-11H;2*3-7,10,16H,1,8-9H2,2H3;1-3,5-8H;1-6,8-9H;2*3,6H,1-2H3;;;;/q2*-1;;;2*-1;;;;;;.
What are the key properties of 1-(3-bromobenzene-6-id-1-yl)isoquinoline;2-(3-bromobenzene-6-id-1-yl)pyridine;bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylpyridine?
1-(3-bromobenzene-6-id-1-yl)isoquinoline;2-(3-bromobenzene-6-id-1-yl)pyridine;bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylpyridine has a molecular weight of 2276.34 g/mol, XLogP of 22.68, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromobenzene-6-id-1-yl)isoquinoline;2-(3-bromobenzene-6-id-1-yl)pyridine;bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylpyridine is sourced from PubChem (CID 162087180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).