[[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-diisocyanosilyl]formonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C38H43IrN4O2SSi- — CID 170660481

IUPAC[[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-diisocyanosilyl]formonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[C-]#[N+][Si](C#N)([N+]#[C-])c1sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc2c1C.[Ir]
InChIInChI=1S/C25H19N4SSi.C13H24O2.Ir/c1-16-19-11-12-29-22(23(19)30-24(16)31(15-26,27-5)28-6)18-13-17-9-7-8-10-20(17)21(14-18)25(2,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-12,14H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyKXQOGAUURGNVPQ-DZTQYQPZSA-N
MW840.16 g/mol
LogP9.94
Rot. Bonds9

About [[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-diisocyanosilyl]formonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

[[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-diisocyanosilyl]formonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 170660481) has the molecular formula C38H43IrN4O2SSi- and a molecular weight of 840.16 g/mol. Its IUPAC name is [[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-diisocyanosilyl]formonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name[[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-diisocyanosilyl]formonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID170660481
Molecular FormulaC38H43IrN4O2SSi-
Molecular Weight840.16 g/mol
Exact Mass840.25
IUPAC Name[[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-diisocyanosilyl]formonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[C-]#[N+][Si](C#N)([N+]#[C-])c1sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc2c1C.[Ir]
InChIInChI=1S/C25H19N4SSi.C13H24O2.Ir/c1-16-19-11-12-29-22(23(19)30-24(16)31(15-26,27-5)28-6)18-13-17-9-7-8-10-20(17)21(14-18)25(2,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-12,14H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyKXQOGAUURGNVPQ-DZTQYQPZSA-N
XLogP9.94
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.16
LogP ≤ 59.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-tri(propan-2-yl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172542911
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-phenyl-di(propan-2-yl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660336
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-(4-tert-butylphenyl)-dimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660518
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-dimethyl-(4-trimethylsilylphenyl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660461
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-dimethyl-(3,3,3-trifluoropropyl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 169052732
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(4-tert-butylphenyl)-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703159
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168852986
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 154599318
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]-3-isocyanothieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164783393
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172542945
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;tris[3,5-bis(2-methylpropyl)phenyl]-[3-methyl-7-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]thieno[2,3-c]pyridin-2-yl]silane
CID 170660320
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170545617

Frequently Asked Questions

What is the IUPAC name of [[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-diisocyanosilyl]formonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of [[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-diisocyanosilyl]formonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 170660481) is [[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-diisocyanosilyl]formonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for [[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-diisocyanosilyl]formonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for [[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-diisocyanosilyl]formonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[C-]#[N+][Si](C#N)([N+]#[C-])c1sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc2c1C.[Ir].
What is the InChIKey of [[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-diisocyanosilyl]formonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is KXQOGAUURGNVPQ-DZTQYQPZSA-N. The full InChI is InChI=1S/C25H19N4SSi.C13H24O2.Ir/c1-16-19-11-12-29-22(23(19)30-24(16)31(15-26,27-5)28-6)18-13-17-9-7-8-10-20(17)21(14-18)25(2,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-12,14H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of [[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-diisocyanosilyl]formonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
[[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-diisocyanosilyl]formonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 840.16 g/mol, XLogP of 9.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-diisocyanosilyl]formonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 170660481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).