4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylquinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)quinazoline;pentakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one

C158H204F3Ir5N10O10S-5 — CID 160826348

IUPAC4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylquinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)quinazoline;pentakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
SMILESCC(C)C(=O)C=C(O)C(F)(F)F.CC(C)c1csc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2ncnc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2ncnc3cc(CC(C)(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2ncnc3cc(CC(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2ncnc3ccccc23)cc(C)c1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C23H23N2S.C21H23N2.C20H21N2.C19H19N2.C16H13N2.4C13H24O2.C7H9F3O2.5Ir/c1-14(2)18-12-26-22-20(24-13-25-21(18)22)16-10-15-8-6-7-9-17(15)19(11-16)23(3,4)5;1-14-8-15(2)10-17(9-14)20-18-7-6-16(12-21(3,4)5)11-19(18)22-13-23-20;1-13(2)7-16-5-6-18-19(11-16)21-12-22-20(18)17-9-14(3)8-15(4)10-17;1-12(2)15-5-6-17-18(10-15)20-11-21-19(17)16-8-13(3)7-14(4)9-16;1-11-7-12(2)9-13(8-11)16-14-5-3-4-6-15(14)17-10-18-16;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-4(2)5(11)3-6(12)7(8,9)10;;;;;/h6-9,11-14H,1-5H3;6-9,11,13H,12H2,1-5H3;5-6,8-9,11-13H,7H2,1-4H3;5-8,10-12H,1-4H3;3-8,10H,1-2H3;4*9-11,14H,5-8H2,1-4H3;3-4,12H,1-2H3;;;;;/q5*-1;;;;;;;;;;
InChIKeyTYEANOMVIHCMLI-UHFFFAOYSA-N
MW3453.58 g/mol
LogP43.18
Rot. Bonds40

About 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylquinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)quinazoline;pentakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylquinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)quinazoline;pentakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one (PubChem CID 160826348) has the molecular formula C158H204F3Ir5N10O10S-5 and a molecular weight of 3453.58 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylquinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)quinazoline;pentakis(iridium);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-propan-2-ylthieno[3,2-d]pyrimidine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylquinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)quinazoline;pentakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
PubChem CID160826348
Molecular FormulaC158H204F3Ir5N10O10S-5
Molecular Weight3453.58 g/mol
Exact Mass3455.36
IUPAC Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylquinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)quinazoline;pentakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
SMILESCC(C)C(=O)C=C(O)C(F)(F)F.CC(C)c1csc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2ncnc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2ncnc3cc(CC(C)(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2ncnc3cc(CC(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2ncnc3ccccc23)cc(C)c1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C23H23N2S.C21H23N2.C20H21N2.C19H19N2.C16H13N2.4C13H24O2.C7H9F3O2.5Ir/c1-14(2)18-12-26-22-20(24-13-25-21(18)22)16-10-15-8-6-7-9-17(15)19(11-16)23(3,4)5;1-14-8-15(2)10-17(9-14)20-18-7-6-16(12-21(3,4)5)11-19(18)22-13-23-20;1-13(2)7-16-5-6-18-19(11-16)21-12-22-20(18)17-9-14(3)8-15(4)10-17;1-12(2)15-5-6-17-18(10-15)20-11-21-19(17)16-8-13(3)7-14(4)9-16;1-11-7-12(2)9-13(8-11)16-14-5-3-4-6-15(14)17-10-18-16;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-4(2)5(11)3-6(12)7(8,9)10;;;;;/h6-9,11-14H,1-5H3;6-9,11,13H,12H2,1-5H3;5-6,8-9,11-13H,7H2,1-4H3;5-8,10-12H,1-4H3;3-8,10H,1-2H3;4*9-11,14H,5-8H2,1-4H3;3-4,12H,1-2H3;;;;;/q5*-1;;;;;;;;;;
InChIKeyTYEANOMVIHCMLI-UHFFFAOYSA-N
XLogP43.18
TPSA315.40 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds40
Heavy Atoms187
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003453.58
LogP ≤ 543.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

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'}

Analyze 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylquinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)quinazoline;pentakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylquinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)quinazoline;pentakis(iridium);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-propan-2-ylthieno[3,2-d]pyrimidine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylquinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)quinazoline;pentakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one (CID 160826348) is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylquinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)quinazoline;pentakis(iridium);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-propan-2-ylthieno[3,2-d]pyrimidine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylquinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)quinazoline;pentakis(iridium);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-propan-2-ylthieno[3,2-d]pyrimidine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylquinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)quinazoline;pentakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one is CC(C)C(=O)C=C(O)C(F)(F)F.CC(C)c1csc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncnc12.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2ncnc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2ncnc3cc(CC(C)(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2ncnc3cc(CC(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2ncnc3ccccc23)cc(C)c1.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylquinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)quinazoline;pentakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?
The InChIKey is TYEANOMVIHCMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2S.C21H23N2.C20H21N2.C19H19N2.C16H13N2.4C13H24O2.C7H9F3O2.5Ir/c1-14(2)18-12-26-22-20(24-13-25-21(18)22)16-10-15-8-6-7-9-17(15)19(11-16)23(3,4)5;1-14-8-15(2)10-17(9-14)20-18-7-6-16(12-21(3,4)5)11-19(18)22-13-23-20;1-13(2)7-16-5-6-18-19(11-16)21-12-22-20(18)17-9-14(3)8-15(4)10-17;1-12(2)15-5-6-17-18(10-15)20-11-21-19(17)16-8-13(3)7-14(4)9-16;1-11-7-12(2)9-13(8-11)16-14-5-3-4-6-15(14)17-10-18-16;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-4(2)5(11)3-6(12)7(8,9)10;;;;;/h6-9,11-14H,1-5H3;6-9,11,13H,12H2,1-5H3;5-6,8-9,11-13H,7H2,1-4H3;5-8,10-12H,1-4H3;3-8,10H,1-2H3;4*9-11,14H,5-8H2,1-4H3;3-4,12H,1-2H3;;;;;/q5*-1;;;;;;;;;;.
What are the key properties of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylquinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)quinazoline;pentakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylquinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)quinazoline;pentakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one has a molecular weight of 3453.58 g/mol, XLogP of 43.18, 40 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-propan-2-ylthieno[3,2-d]pyrimidine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylquinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)quinazoline;pentakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one is sourced from PubChem (CID 160826348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).