2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);2-prop-1-enylquinoline

C115H98Ir5N7O6S-7 — CID 161169648

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);2-prop-1-enylquinoline
SMILESC/[C-]=C/c1ccc2ccccc2n1.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccccc2-c2c[c-]c(-c3cc4ccccc4cn3)cc21.[C-]1=C(c2ccc3ccccc3n2)CCC1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C24H18N.C15H10N.C14H12N.C13H8NS.C12H10N.2C11H8N.3C5H8O2.5Ir/c1-24(2)21-10-6-5-9-19(21)20-12-11-17(13-22(20)24)23-14-16-7-3-4-8-18(16)15-25-23;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-11(5-1)14-10-9-12-7-3-4-8-13(12)15-14;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-5-11-9-8-10-6-3-4-7-12(10)13-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*1-4(6)3-5(2)7;;;;;/h3-10,12-15H,1-2H3;1-7,9-11H;3-4,7-10H,1-2,5H2;1-8H;3-9H,1H3;2*1-6,8-9H;3*3,6H,1-2H3;;;;;/q7*-1;;;;;;;;
InChIKeyGAUCRBQFIXDUIV-UHFFFAOYSA-N
MW2667.24 g/mol
LogP28.35
Rot. Bonds10

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);2-prop-1-enylquinoline

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);2-prop-1-enylquinoline (PubChem CID 161169648) has the molecular formula C115H98Ir5N7O6S-7 and a molecular weight of 2667.24 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);2-prop-1-enylquinoline.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);2-prop-1-enylquinoline
PubChem CID161169648
Molecular FormulaC115H98Ir5N7O6S-7
Molecular Weight2667.24 g/mol
Exact Mass2669.55
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);2-prop-1-enylquinoline
SMILESC/[C-]=C/c1ccc2ccccc2n1.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccccc2-c2c[c-]c(-c3cc4ccccc4cn3)cc21.[C-]1=C(c2ccc3ccccc3n2)CCC1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C24H18N.C15H10N.C14H12N.C13H8NS.C12H10N.2C11H8N.3C5H8O2.5Ir/c1-24(2)21-10-6-5-9-19(21)20-12-11-17(13-22(20)24)23-14-16-7-3-4-8-18(16)15-25-23;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-11(5-1)14-10-9-12-7-3-4-8-13(12)15-14;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-5-11-9-8-10-6-3-4-7-12(10)13-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*1-4(6)3-5(2)7;;;;;/h3-10,12-15H,1-2H3;1-7,9-11H;3-4,7-10H,1-2,5H2;1-8H;3-9H,1H3;2*1-6,8-9H;3*3,6H,1-2H3;;;;;/q7*-1;;;;;;;;
InChIKeyGAUCRBQFIXDUIV-UHFFFAOYSA-N
XLogP28.35
TPSA202.13 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002667.24
LogP ≤ 528.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);2-prop-1-enylquinoline with MolForge

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Related Compounds

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
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole
CID 161198840
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxybenzene-6-id-1-yl)isoquinoline;2-phenylpyridine
CID 159614547
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);5-methyl-2-phenylquinoline;2-phenyl-1H-naphthalen-1-ide;2-phenylpyridine
CID 160979873
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
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-(3,4-dimethylbenzene-6-id-1-yl)isoquinoline;4,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyridine;tris(4-hydroxypent-3-en-2-one);decakis(iridium);1-(3-methylbenzene-6-id-1-yl)isoquinoline;3-methyl-2-phenylquinoline;1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylquinoline
CID 159021460
(9,9-dimethyl-7-quinolin-2-yl-6H-fluoren-6-id-2-yl)-trimethylsilane;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);bis(4-methyl-1-phenylisoquinoline);bis(1-phenylisoquinoline);bis(2-(phenylmethyl)pyridine);tetrakis(2-phenylpyridine)
CID 160870176
2-(3,4-dimethylbenzene-2-id-1-yl)-4-phenylquinoline;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)
CID 158512830
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
2,4-bis(4-methylphenyl)-6-(4-pyridin-2-ylbenzene-5-id-1-yl)-1,3,5-triazine;4-(4-tert-butylbenzene-6-id-1-yl)thieno[3,2-c]quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-phenylthieno[3,2-c]pyridine
CID 159746682
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid
CID 158517191

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);2-prop-1-enylquinoline?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);2-prop-1-enylquinoline (CID 161169648) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);2-prop-1-enylquinoline.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);2-prop-1-enylquinoline?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);2-prop-1-enylquinoline is C/[C-]=C/c1ccc2ccccc2n1.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccccc2-c2c[c-]c(-c3cc4ccccc4cn3)cc21.[C-]1=C(c2ccc3ccccc3n2)CCC1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);2-prop-1-enylquinoline?
The InChIKey is GAUCRBQFIXDUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N.C15H10N.C14H12N.C13H8NS.C12H10N.2C11H8N.3C5H8O2.5Ir/c1-24(2)21-10-6-5-9-19(21)20-12-11-17(13-22(20)24)23-14-16-7-3-4-8-18(16)15-25-23;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-11(5-1)14-10-9-12-7-3-4-8-13(12)15-14;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-5-11-9-8-10-6-3-4-7-12(10)13-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*1-4(6)3-5(2)7;;;;;/h3-10,12-15H,1-2H3;1-7,9-11H;3-4,7-10H,1-2,5H2;1-8H;3-9H,1H3;2*1-6,8-9H;3*3,6H,1-2H3;;;;;/q7*-1;;;;;;;;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);2-prop-1-enylquinoline?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);2-prop-1-enylquinoline has a molecular weight of 2667.24 g/mol, XLogP of 28.35, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);2-prop-1-enylquinoline is sourced from PubChem (CID 161169648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).