4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C31H33IrN4O2S- — CID 156629486

IUPAC4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1c(-c2ncnc3nc4ccccc4nc23)sc2ccccc12
InChIInChI=1S/C18H9N4S.C13H24O2.Ir/c1-4-8-14-11(5-1)9-15(23-14)16-17-18(20-10-19-16)22-13-7-3-2-6-12(13)21-17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-8,10H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCBBYMDKALYXSIC-DZTQYQPZSA-N
MW717.92 g/mol
LogP8.12
Rot. Bonds8

About 4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 156629486) has the molecular formula C31H33IrN4O2S- and a molecular weight of 717.92 g/mol. Its IUPAC name is 4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID156629486
Molecular FormulaC31H33IrN4O2S-
Molecular Weight717.92 g/mol
Exact Mass718.20
IUPAC Name4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1c(-c2ncnc3nc4ccccc4nc23)sc2ccccc12
InChIInChI=1S/C18H9N4S.C13H24O2.Ir/c1-4-8-14-11(5-1)9-15(23-14)16-17-18(20-10-19-16)22-13-7-3-2-6-12(13)21-17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-8,10H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCBBYMDKALYXSIC-DZTQYQPZSA-N
XLogP8.12
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.92
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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_2', 'substructure': 'N/A'}

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Related Compounds

1-(3H-1-benzothiophen-3-id-2-yl)-5,10-difluoro-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760270
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline
CID 167354957
4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-1,10-bis(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760264
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-benzothiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 169044107
4-(3H-1-benzothiophen-3-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tetrakis(iridium)
CID 158313944
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-(5H-naphtho[1,2-b][1]benzothiol-5-id-6-yl)-1,3-benzoxazole
CID 176584116
1-(3H-1-benzothiophen-3-id-2-yl)-7-[2,6-di(propan-2-yl)phenyl]imidazo[1,5-a]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 162771647
4-(4-deuterio-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176865228
3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156629497
14-(4-deuterio-1H-naphthalen-1-id-2-yl)-3,3,5,5-tetramethyl-16-thia-11,13-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15),11,13-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176812448
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[3-[7-methyl-6-[tris(2-methylpropyl)silyl]thieno[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]silane
CID 176855309
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-methyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1,3]thiazolo[5,4-c]pyridine
CID 168852894

Frequently Asked Questions

What is the IUPAC name of 4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 156629486) is 4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1c(-c2ncnc3nc4ccccc4nc23)sc2ccccc12.
What is the InChIKey of 4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is CBBYMDKALYXSIC-DZTQYQPZSA-N. The full InChI is InChI=1S/C18H9N4S.C13H24O2.Ir/c1-4-8-14-11(5-1)9-15(23-14)16-17-18(20-10-19-16)22-13-7-3-2-6-12(13)21-17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-8,10H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 717.92 g/mol, XLogP of 8.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-1-benzothiophen-3-id-2-yl)benzo[g]pteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 156629486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).