4-(3H-1-benzothiophen-3-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tetrakis(iridium)

C128H134F16Ir4N8O8S-4 — CID 158313944

IUPAC4-(3H-1-benzothiophen-3-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tetrakis(iridium)
SMILESCC(=O)C=C(C)O.CC(C)(C)c1cc(-c2ncnc3c(F)c(F)c(F)c(F)c23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2ncnc3c(F)c(F)c(F)c(F)c23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2ncnc3c(F)c(F)c(F)c(F)c23)[c-]c2ccccc12.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Fc1c(F)c(F)c2c(-c3[c-]c4ccccc4s3)ncnc2c1F.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/3C22H15F4N2.C16H5F4N2S.C15H28O2.2C13H24O2.C5H8O2.4Ir/c3*1-22(2,3)14-9-12(8-11-6-4-5-7-13(11)14)20-15-16(23)17(24)18(25)19(26)21(15)28-10-27-20;17-11-10-15(9-5-7-3-1-2-4-8(7)23-9)21-6-22-16(10)14(20)13(19)12(11)18;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;2*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-4(6)3-5(2)7;;;;/h3*4-7,9-10H,1-3H3;1-4,6H;11,16H,7-10H2,1-6H3;2*9-11,14H,5-8H2,1-4H3;3,6H,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyZVTQXJUVQYNBQR-UHFFFAOYSA-N
MW3017.43 g/mol
LogP36.60
Rot. Bonds26

About 4-(3H-1-benzothiophen-3-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tetrakis(iridium)

4-(3H-1-benzothiophen-3-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tetrakis(iridium) (PubChem CID 158313944) has the molecular formula C128H134F16Ir4N8O8S-4 and a molecular weight of 3017.43 g/mol. Its IUPAC name is 4-(3H-1-benzothiophen-3-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tetrakis(iridium).

Molecular Properties

Compound Name4-(3H-1-benzothiophen-3-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tetrakis(iridium)
PubChem CID158313944
Molecular FormulaC128H134F16Ir4N8O8S-4
Molecular Weight3017.43 g/mol
Exact Mass3018.83
IUPAC Name4-(3H-1-benzothiophen-3-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tetrakis(iridium)
SMILESCC(=O)C=C(C)O.CC(C)(C)c1cc(-c2ncnc3c(F)c(F)c(F)c(F)c23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2ncnc3c(F)c(F)c(F)c(F)c23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2ncnc3c(F)c(F)c(F)c(F)c23)[c-]c2ccccc12.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Fc1c(F)c(F)c2c(-c3[c-]c4ccccc4s3)ncnc2c1F.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/3C22H15F4N2.C16H5F4N2S.C15H28O2.2C13H24O2.C5H8O2.4Ir/c3*1-22(2,3)14-9-12(8-11-6-4-5-7-13(11)14)20-15-16(23)17(24)18(25)19(26)21(15)28-10-27-20;17-11-10-15(9-5-7-3-1-2-4-8(7)23-9)21-6-22-16(10)14(20)13(19)12(11)18;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;2*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-4(6)3-5(2)7;;;;/h3*4-7,9-10H,1-3H3;1-4,6H;11,16H,7-10H2,1-6H3;2*9-11,14H,5-8H2,1-4H3;3,6H,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyZVTQXJUVQYNBQR-UHFFFAOYSA-N
XLogP36.60
TPSA252.32 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003017.43
LogP ≤ 536.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(3H-1-benzothiophen-3-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tetrakis(iridium) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760269
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-difluorobenzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760282
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760294
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)-[1]benzothiolo[3,2-h]isoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177073434
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 167354621
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-benzothiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 169044107
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
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
[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-diphenylbismuthane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164733449
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
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
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-methyl-11,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168816700

Frequently Asked Questions

What is the IUPAC name of 4-(3H-1-benzothiophen-3-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tetrakis(iridium)?
The IUPAC name of 4-(3H-1-benzothiophen-3-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tetrakis(iridium) (CID 158313944) is 4-(3H-1-benzothiophen-3-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tetrakis(iridium).
What is the SMILES notation for 4-(3H-1-benzothiophen-3-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tetrakis(iridium)?
The canonical SMILES for 4-(3H-1-benzothiophen-3-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tetrakis(iridium) is CC(=O)C=C(C)O.CC(C)(C)c1cc(-c2ncnc3c(F)c(F)c(F)c(F)c23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2ncnc3c(F)c(F)c(F)c(F)c23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2ncnc3c(F)c(F)c(F)c(F)c23)[c-]c2ccccc12.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Fc1c(F)c(F)c2c(-c3[c-]c4ccccc4s3)ncnc2c1F.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 4-(3H-1-benzothiophen-3-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tetrakis(iridium)?
The InChIKey is ZVTQXJUVQYNBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C22H15F4N2.C16H5F4N2S.C15H28O2.2C13H24O2.C5H8O2.4Ir/c3*1-22(2,3)14-9-12(8-11-6-4-5-7-13(11)14)20-15-16(23)17(24)18(25)19(26)21(15)28-10-27-20;17-11-10-15(9-5-7-3-1-2-4-8(7)23-9)21-6-22-16(10)14(20)13(19)12(11)18;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;2*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-4(6)3-5(2)7;;;;/h3*4-7,9-10H,1-3H3;1-4,6H;11,16H,7-10H2,1-6H3;2*9-11,14H,5-8H2,1-4H3;3,6H,1-2H3;;;;/q4*-1;;;;;;;;.
What are the key properties of 4-(3H-1-benzothiophen-3-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tetrakis(iridium)?
4-(3H-1-benzothiophen-3-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tetrakis(iridium) has a molecular weight of 3017.43 g/mol, XLogP of 36.60, 26 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-1-benzothiophen-3-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;tris(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tetrakis(iridium) is sourced from PubChem (CID 158313944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).