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

C31H31F6IrN2O2S- — CID 153484618

IUPAC4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
SMILESCC(C)C(=O)/C=C(\O)C(F)(F)F.Cc1c(CCC(F)(F)F)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.[Ir]
InChIInChI=1S/C24H22F3N2S.C7H9F3O2.Ir/c1-14-19(9-10-24(25,26)27)30-22-20(14)28-13-29-21(22)16-11-15-7-5-6-8-17(15)18(12-16)23(2,3)4;1-4(2)5(11)3-6(12)7(8,9)10;/h5-8,12-13H,9-10H2,1-4H3;3-4,12H,1-2H3;/q-1;;/b;6-3-;
InChIKeyNGKSAZZJQWVBHL-BIADBTJSSA-N
MW801.87 g/mol
LogP9.63
Rot. Bonds5

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

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one (PubChem CID 153484618) has the molecular formula C31H31F6IrN2O2S- and a molecular weight of 801.87 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one.

Molecular Properties

Compound Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
PubChem CID153484618
Molecular FormulaC31H31F6IrN2O2S-
Molecular Weight801.87 g/mol
Exact Mass802.16
IUPAC Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
SMILESCC(C)C(=O)/C=C(\O)C(F)(F)F.Cc1c(CCC(F)(F)F)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.[Ir]
InChIInChI=1S/C24H22F3N2S.C7H9F3O2.Ir/c1-14-19(9-10-24(25,26)27)30-22-20(14)28-13-29-21(22)16-11-15-7-5-6-8-17(15)18(12-16)23(2,3)4;1-4(2)5(11)3-6(12)7(8,9)10;/h5-8,12-13H,9-10H2,1-4H3;3-4,12H,1-2H3;/q-1;;/b;6-3-;
InChIKeyNGKSAZZJQWVBHL-BIADBTJSSA-N
XLogP9.63
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.87
LogP ≤ 59.63
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-(3,5-Dimethylphenyl)-7-propan-2-yl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine
CID 122685017
7-Cyclopentyl-4-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine
CID 138464568
4-(3,5-Dimethylphenyl)-6,7-bis(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine
CID 138464570
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;iridium
CID 153428525
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;iridium;(Z)-1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one
CID 153428529
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
CID 153428584
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methyl-7-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
CID 153484539
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-methyl-7-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153484547
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153484561
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhept-3-en-2-one
CID 153484563
4-(4-Tert-butylnaphthalen-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine
CID 153484565
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
CID 153484589

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?
The IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one (CID 153484618) is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one.
What is the SMILES notation for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?
The canonical SMILES for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one is CC(C)C(=O)/C=C(\O)C(F)(F)F.Cc1c(CCC(F)(F)F)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.[Ir].
What is the InChIKey of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?
The InChIKey is NGKSAZZJQWVBHL-BIADBTJSSA-N. The full InChI is InChI=1S/C24H22F3N2S.C7H9F3O2.Ir/c1-14-19(9-10-24(25,26)27)30-22-20(14)28-13-29-21(22)16-11-15-7-5-6-8-17(15)18(12-16)23(2,3)4;1-4(2)5(11)3-6(12)7(8,9)10;/h5-8,12-13H,9-10H2,1-4H3;3-4,12H,1-2H3;/q-1;;/b;6-3-;.
What are the key properties of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one has a molecular weight of 801.87 g/mol, XLogP of 9.63, 5 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-(3,3,3-trifluoropropyl)thieno[3,2-d]pyrimidine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one is sourced from PubChem (CID 153484618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).