4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

C45H57IrN2O2S- — CID 164703057

IUPAC4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1cc(C)c(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncnc3c2C)c(C)c1.[Ir]
InChIInChI=1S/C30H29N2S.C15H28O2.Ir/c1-17-12-18(2)25(19(3)13-17)28-20(4)26-29(33-28)27(32-16-31-26)22-14-21-10-8-9-11-23(21)24(15-22)30(5,6)7;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-13,15-16H,1-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyNYOKQMCEFGVDTH-SWPBDETKSA-N
MW882.25 g/mol
LogP13.16
Rot. Bonds9

About 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (PubChem CID 164703057) has the molecular formula C45H57IrN2O2S- and a molecular weight of 882.25 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

Molecular Properties

Compound Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
PubChem CID164703057
Molecular FormulaC45H57IrN2O2S-
Molecular Weight882.25 g/mol
Exact Mass882.38
IUPAC Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1cc(C)c(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncnc3c2C)c(C)c1.[Ir]
InChIInChI=1S/C30H29N2S.C15H28O2.Ir/c1-17-12-18(2)25(19(3)13-17)28-20(4)26-29(33-28)27(32-16-31-26)22-14-21-10-8-9-11-23(21)24(15-22)30(5,6)7;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-13,15-16H,1-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyNYOKQMCEFGVDTH-SWPBDETKSA-N
XLogP13.16
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.25
LogP ≤ 513.16
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

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 164703240
bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine;tetrakis(iridium)
CID 163493013
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581250
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581267
[3-(7-tert-butyl-6-methyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 170932091
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(5-phenylthiophen-2-yl)thieno[3,2-d]pyrimidine;pentakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine;bis(4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine);pentakis(iridium)
CID 163672860
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703051
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
CID 164703009
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2-methyl-1-benzothiophen-3-yl)thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171717844
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-deuterio-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,3,7,8-tetramethylnon-5-en-4-one;iridium
CID 164703165
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581424
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581433

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (CID 164703057) is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.
What is the SMILES notation for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The canonical SMILES for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1cc(C)c(-c2sc3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncnc3c2C)c(C)c1.[Ir].
What is the InChIKey of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The InChIKey is NYOKQMCEFGVDTH-SWPBDETKSA-N. The full InChI is InChI=1S/C30H29N2S.C15H28O2.Ir/c1-17-12-18(2)25(19(3)13-17)28-20(4)26-29(33-28)27(32-16-31-26)22-14-21-10-8-9-11-23(21)24(15-22)30(5,6)7;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-13,15-16H,1-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium has a molecular weight of 882.25 g/mol, XLogP of 13.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 164703057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).