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

C38H45IrN2O2S- — CID 176865228

IUPAC4-(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]c1cc(-c2ncnc3c2sc2cc(CC(C)(C)C)ccc23)[c-]c2ccccc12.[Ir]
InChIInChI=1S/C25H21N2S.C13H24O2.Ir/c1-25(2,3)14-16-8-11-20-21(12-16)28-24-22(26-15-27-23(20)24)19-10-9-17-6-4-5-7-18(17)13-19;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-12,15H,14H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i9D;;
InChIKeyKXCDIVYALAJHHX-XZECBRMCSA-N
MW787.08 g/mol
LogP10.92
Rot. Bonds9

About 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

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 (PubChem CID 176865228) has the molecular formula C38H45IrN2O2S- and a molecular weight of 787.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID176865228
Molecular FormulaC38H45IrN2O2S-
Molecular Weight787.08 g/mol
Exact Mass787.29
IUPAC Name4-(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]c1cc(-c2ncnc3c2sc2cc(CC(C)(C)C)ccc23)[c-]c2ccccc12.[Ir]
InChIInChI=1S/C25H21N2S.C13H24O2.Ir/c1-25(2,3)14-16-8-11-20-21(12-16)28-24-22(26-15-27-23(20)24)19-10-9-17-6-4-5-7-18(17)13-19;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-12,15H,14H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i9D;;
InChIKeyKXCDIVYALAJHHX-XZECBRMCSA-N
XLogP10.92
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.08
LogP ≤ 510.92
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-deuterio-7-(2,2-dimethylpropyl)-4-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176865272
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium
CID 170932140
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-yl-5H-quinolin-5-id-6-yl)-[1]benzothiolo[3,2-d]pyrimidine;iridium
CID 177286119
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
6-(4-deuterio-6,7-dimethyl-1H-naphthalen-1-id-2-yl)-12-(2,2-dimethylpropyl)-16,16-dimethyl-8-thia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176865293
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-1-(5H-naphtho[2,1-b][1]benzothiol-5-id-6-yl)-[1]benzothiolo[2,3-c]pyridine;iridium
CID 171423633
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[7-(2,2-dimethylpropyl)-1-(7-methyl-4-trimethylsilyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridin-4-yl]-trimethylsilane;iridium
CID 176855299
7-(2,2-dimethylpropyl)-4-[4-(2,6-dimethylpyrimidin-4-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[3,2-d]pyrimidine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 177293637
4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-(cyclopentylmethyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177286163
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-[4-(2,2-dimethylpropyl)-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium
CID 170932109
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-8-methyl-4-(2-methyl-8-propan-2-yl-5H-quinolin-5-id-6-yl)-[1]benzothiolo[3,2-d]pyrimidine;iridium
CID 177286101
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-tri(propan-2-yl)silane;iridium
CID 176855320

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]c1cc(-c2ncnc3c2sc2cc(CC(C)(C)C)ccc23)[c-]c2ccccc12.[Ir].
What is the InChIKey of 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?
The InChIKey is KXCDIVYALAJHHX-XZECBRMCSA-N. The full InChI is InChI=1S/C25H21N2S.C13H24O2.Ir/c1-25(2,3)14-16-8-11-20-21(12-16)28-24-22(26-15-27-23(20)24)19-10-9-17-6-4-5-7-18(17)13-19;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-12,15H,14H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i9D;;.
What are the key properties of 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?
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 has a molecular weight of 787.08 g/mol, XLogP of 10.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176865228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).