bis(10H-benzo[h]quinolin-10-ide);deca-1,3,5,7,9-pentayne;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-3H-1-benzothiophen-3-ide;2-phenylpyridine;2-phenyl-3H-thiophen-3-ide

C108H90Ir6N4O10S2-8 — CID 160854380

IUPACbis(10H-benzo[h]quinolin-10-ide);deca-1,3,5,7,9-pentayne;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-3H-1-benzothiophen-3-ide;2-phenylpyridine;2-phenyl-3H-thiophen-3-ide
SMILESC#CC#CC#CC#CC#C.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(=O)C=C(C)O.Cc1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12.[c-]1ccccc1-c1[c-]c2ccccc2s1.[c-]1ccccc1-c1[c-]ccs1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C14H8S.2C13H8N.C12H10N.C11H8N.C10H6S.C10H2.5C5H8O2.6Ir/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14;2*1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-5-9(6-3-1)10-7-4-8-11-10;1-3-5-7-9-10-8-6-4-2;5*1-4(6)3-5(2)7;;;;;;/h1-6,8-9H;2*1-5,7-9H;2-7,9H,1H3;1-6,8-9H;1-5,8H;1-2H;5*3,6H,1-2H3;;;;;;/q-2;4*-1;-2;;;;;;;;;;;;
InChIKeyGRMFOLCAFPXXPT-UHFFFAOYSA-N
MW2821.36 g/mol
LogP24.40
Rot. Bonds9

About bis(10H-benzo[h]quinolin-10-ide);deca-1,3,5,7,9-pentayne;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-3H-1-benzothiophen-3-ide;2-phenylpyridine;2-phenyl-3H-thiophen-3-ide

bis(10H-benzo[h]quinolin-10-ide);deca-1,3,5,7,9-pentayne;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-3H-1-benzothiophen-3-ide;2-phenylpyridine;2-phenyl-3H-thiophen-3-ide (PubChem CID 160854380) has the molecular formula C108H90Ir6N4O10S2-8 and a molecular weight of 2821.36 g/mol. Its IUPAC name is bis(10H-benzo[h]quinolin-10-ide);deca-1,3,5,7,9-pentayne;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-3H-1-benzothiophen-3-ide;2-phenylpyridine;2-phenyl-3H-thiophen-3-ide.

Molecular Properties

Compound Namebis(10H-benzo[h]quinolin-10-ide);deca-1,3,5,7,9-pentayne;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-3H-1-benzothiophen-3-ide;2-phenylpyridine;2-phenyl-3H-thiophen-3-ide
PubChem CID160854380
Molecular FormulaC108H90Ir6N4O10S2-8
Molecular Weight2821.36 g/mol
Exact Mass2824.39
IUPAC Namebis(10H-benzo[h]quinolin-10-ide);deca-1,3,5,7,9-pentayne;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-3H-1-benzothiophen-3-ide;2-phenylpyridine;2-phenyl-3H-thiophen-3-ide
SMILESC#CC#CC#CC#CC#C.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(=O)C=C(C)O.Cc1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12.[c-]1ccccc1-c1[c-]c2ccccc2s1.[c-]1ccccc1-c1[c-]ccs1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C14H8S.2C13H8N.C12H10N.C11H8N.C10H6S.C10H2.5C5H8O2.6Ir/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14;2*1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-5-9(6-3-1)10-7-4-8-11-10;1-3-5-7-9-10-8-6-4-2;5*1-4(6)3-5(2)7;;;;;;/h1-6,8-9H;2*1-5,7-9H;2-7,9H,1H3;1-6,8-9H;1-5,8H;1-2H;5*3,6H,1-2H3;;;;;;/q-2;4*-1;-2;;;;;;;;;;;;
InChIKeyGRMFOLCAFPXXPT-UHFFFAOYSA-N
XLogP24.40
TPSA238.06 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002821.36
LogP ≤ 524.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

10H-benzo[h]quinolin-10-ide;ethane;tris(iridium);2-phenylpyridine;2-(3H-thiophen-3-id-2-yl)pyridine
CID 158596255
10H-benzo[h]quinolin-10-ide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(4-hydroxypent-3-en-2-one);tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid);hexakis(rhodium);2-(3H-thiophen-3-id-2-yl)pyridine
CID 159564125
bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium(3+));bis(2-(4-methylbenzene-6-id-1-yl)pyridine);octakis(2-phenylpyridine)
CID 157371936
pentakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));2-phenylpyridine;tris(2-phenylpyridine)
CID 158606000
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium
CID 148776748
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
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);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
(Z)-4-hydroxypent-3-en-2-one;rhodium;2-(3H-thiophen-3-id-2-yl)pyridine
CID 58963787
(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium);methane;bis(methyl(diphenyl)phosphanium);4-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;osmium(1+);2-phenyl-1,3-benzothiazole;2-phenyl-3-phenylpyrazine;2-phenylpyridine;platinum;2-pyridin-2-ylpyridine;ruthenium(1+);2-(3H-thiophen-3-id-2-yl)pyridine
CID 159220766
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

Frequently Asked Questions

What is the IUPAC name of bis(10H-benzo[h]quinolin-10-ide);deca-1,3,5,7,9-pentayne;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-3H-1-benzothiophen-3-ide;2-phenylpyridine;2-phenyl-3H-thiophen-3-ide?
The IUPAC name of bis(10H-benzo[h]quinolin-10-ide);deca-1,3,5,7,9-pentayne;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-3H-1-benzothiophen-3-ide;2-phenylpyridine;2-phenyl-3H-thiophen-3-ide (CID 160854380) is bis(10H-benzo[h]quinolin-10-ide);deca-1,3,5,7,9-pentayne;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-3H-1-benzothiophen-3-ide;2-phenylpyridine;2-phenyl-3H-thiophen-3-ide.
What is the SMILES notation for bis(10H-benzo[h]quinolin-10-ide);deca-1,3,5,7,9-pentayne;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-3H-1-benzothiophen-3-ide;2-phenylpyridine;2-phenyl-3H-thiophen-3-ide?
The canonical SMILES for bis(10H-benzo[h]quinolin-10-ide);deca-1,3,5,7,9-pentayne;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-3H-1-benzothiophen-3-ide;2-phenylpyridine;2-phenyl-3H-thiophen-3-ide is C#CC#CC#CC#CC#C.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(=O)C=C(C)O.Cc1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12.[c-]1ccccc1-c1[c-]c2ccccc2s1.[c-]1ccccc1-c1[c-]ccs1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of bis(10H-benzo[h]quinolin-10-ide);deca-1,3,5,7,9-pentayne;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-3H-1-benzothiophen-3-ide;2-phenylpyridine;2-phenyl-3H-thiophen-3-ide?
The InChIKey is GRMFOLCAFPXXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8S.2C13H8N.C12H10N.C11H8N.C10H6S.C10H2.5C5H8O2.6Ir/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14;2*1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-5-9(6-3-1)10-7-4-8-11-10;1-3-5-7-9-10-8-6-4-2;5*1-4(6)3-5(2)7;;;;;;/h1-6,8-9H;2*1-5,7-9H;2-7,9H,1H3;1-6,8-9H;1-5,8H;1-2H;5*3,6H,1-2H3;;;;;;/q-2;4*-1;-2;;;;;;;;;;;;.
What are the key properties of bis(10H-benzo[h]quinolin-10-ide);deca-1,3,5,7,9-pentayne;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-3H-1-benzothiophen-3-ide;2-phenylpyridine;2-phenyl-3H-thiophen-3-ide?
bis(10H-benzo[h]quinolin-10-ide);deca-1,3,5,7,9-pentayne;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-3H-1-benzothiophen-3-ide;2-phenylpyridine;2-phenyl-3H-thiophen-3-ide has a molecular weight of 2821.36 g/mol, XLogP of 24.40, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(10H-benzo[h]quinolin-10-ide);deca-1,3,5,7,9-pentayne;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-3H-1-benzothiophen-3-ide;2-phenylpyridine;2-phenyl-3H-thiophen-3-ide is sourced from PubChem (CID 160854380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).