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

C46H55IrN2O2S- — CID 164783393

IUPAC7-(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[C-]#[N+]c1c(-c2ccc(CC(C)(C)C)cc2)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir]
InChIInChI=1S/C33H31N2S.C13H24O2.Ir/c1-32(2,3)20-21-12-14-22(15-13-21)30-29(34-7)26-16-17-35-28(31(26)36-30)24-18-23-10-8-9-11-25(23)27(19-24)33(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-17,19H,20H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyKJQQQWGNXGSYQG-DZTQYQPZSA-N
MW892.24 g/mol
LogP13.89
Rot. Bonds10

About 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

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 (PubChem CID 164783393) has the molecular formula C46H55IrN2O2S- and a molecular weight of 892.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID164783393
Molecular FormulaC46H55IrN2O2S-
Molecular Weight892.24 g/mol
Exact Mass892.36
IUPAC Name7-(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[C-]#[N+]c1c(-c2ccc(CC(C)(C)C)cc2)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir]
InChIInChI=1S/C33H31N2S.C13H24O2.Ir/c1-32(2,3)20-21-12-14-22(15-13-21)30-29(34-7)26-16-17-35-28(31(26)36-30)24-18-23-10-8-9-11-25(23)27(19-24)33(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-17,19H,20H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyKJQQQWGNXGSYQG-DZTQYQPZSA-N
XLogP13.89
TPSA54.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.24
LogP ≤ 513.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-propan-2-yl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703185
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)-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridin-3-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703080
6-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 165172737
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(4,4-dimethylcyclohexyl)phenyl]-3-propan-2-ylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703021
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(2,2-dimethylpropyl)phenyl]phenyl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 165160657
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium
CID 165160693
[[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
[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)-2-[4-(4,4-dimethylcyclohexyl)phenyl]thieno[2,3-c]pyridin-3-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703090
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
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(4-phenylphenyl)thieno[2,3-c]pyridine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-(4-phenylphenyl)thieno[2,3-c]pyridine;7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine;bis(7-(3,5-dimethylbenzene-6-id-1-yl)-3-propan-2-yl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine);pentakis(iridium)
CID 163452672

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[C-]#[N+]c1c(-c2ccc(CC(C)(C)C)cc2)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir].
What is the InChIKey of 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?
The InChIKey is KJQQQWGNXGSYQG-DZTQYQPZSA-N. The full InChI is InChI=1S/C33H31N2S.C13H24O2.Ir/c1-32(2,3)20-21-12-14-22(15-13-21)30-29(34-7)26-16-17-35-28(31(26)36-30)24-18-23-10-8-9-11-25(23)27(19-24)33(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-17,19H,20H2,1-6H3;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)-2-[4-(2,2-dimethylpropyl)phenyl]-3-isocyanothieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
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 has a molecular weight of 892.24 g/mol, XLogP of 13.89, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164783393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).