4-(3H-1-benzothiophen-3-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)

C151H161F17Ir4N8O8S-4 — CID 159789298

IUPAC4-(3H-1-benzothiophen-3-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)
SMILESCC(C)(C)c1cc(-c2ncnc3c(C(F)(F)F)c4ccccc4cc23)[c-]c2cc3ccccc3cc12.CC(C)(C)c1cc(-c2ncnc3c(F)c(F)c(F)c(F)c23)[c-]c2cc3ccccc3cc12.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.Cc1c(F)c(C(F)(F)F)c2ncnc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)c2c1F.Cc1c(F)c(C(F)(F)F)c2ncnc(-c3[c-]c4ccccc4s3)c2c1F.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C31H22F3N2.C26H17F4N2.C24H18F5N2.C18H8F5N2S.4C13H24O2.4Ir/c1-30(2,3)26-16-22(13-21-12-18-8-4-5-9-19(18)14-24(21)26)28-25-15-20-10-6-7-11-23(20)27(31(32,33)34)29(25)36-17-35-28;1-26(2,3)18-11-16(9-15-8-13-6-4-5-7-14(13)10-17(15)18)24-19-20(27)21(28)22(29)23(30)25(19)32-12-31-24;1-12-19(25)17-21(30-11-31-22(17)18(20(12)26)24(27,28)29)14-9-13-7-5-6-8-15(13)16(10-14)23(2,3)4;1-8-14(19)12-16(11-6-9-4-2-3-5-10(9)26-11)24-7-25-17(12)13(15(8)20)18(21,22)23;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h4-12,14-17H,1-3H3;4-8,10-12H,1-3H3;5-8,10-11H,1-4H3;2-5,7H,1H3;4*9-11,14H,5-8H2,1-4H3;;;;/q4*-1;;;;;;;;
InChIKeyOWSSQKKSERRFCU-UHFFFAOYSA-N
MW3339.90 g/mol
LogP44.67
Rot. Bonds32

About 4-(3H-1-benzothiophen-3-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)

4-(3H-1-benzothiophen-3-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) (PubChem CID 159789298) has the molecular formula C151H161F17Ir4N8O8S-4 and a molecular weight of 3339.90 g/mol. Its IUPAC name is 4-(3H-1-benzothiophen-3-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium).

Molecular Properties

Compound Name4-(3H-1-benzothiophen-3-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)
PubChem CID159789298
Molecular FormulaC151H161F17Ir4N8O8S-4
Molecular Weight3339.90 g/mol
Exact Mass3341.04
IUPAC Name4-(3H-1-benzothiophen-3-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)
SMILESCC(C)(C)c1cc(-c2ncnc3c(C(F)(F)F)c4ccccc4cc23)[c-]c2cc3ccccc3cc12.CC(C)(C)c1cc(-c2ncnc3c(F)c(F)c(F)c(F)c23)[c-]c2cc3ccccc3cc12.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.Cc1c(F)c(C(F)(F)F)c2ncnc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)c2c1F.Cc1c(F)c(C(F)(F)F)c2ncnc(-c3[c-]c4ccccc4s3)c2c1F.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C31H22F3N2.C26H17F4N2.C24H18F5N2.C18H8F5N2S.4C13H24O2.4Ir/c1-30(2,3)26-16-22(13-21-12-18-8-4-5-9-19(18)14-24(21)26)28-25-15-20-10-6-7-11-23(20)27(31(32,33)34)29(25)36-17-35-28;1-26(2,3)18-11-16(9-15-8-13-6-4-5-7-14(13)10-17(15)18)24-19-20(27)21(28)22(29)23(30)25(19)32-12-31-24;1-12-19(25)17-21(30-11-31-22(17)18(20(12)26)24(27,28)29)14-9-13-7-5-6-8-15(13)16(10-14)23(2,3)4;1-8-14(19)12-16(11-6-9-4-2-3-5-10(9)26-11)24-7-25-17(12)13(15(8)20)18(21,22)23;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h4-12,14-17H,1-3H3;4-8,10-12H,1-3H3;5-8,10-11H,1-4H3;2-5,7H,1H3;4*9-11,14H,5-8H2,1-4H3;;;;/q4*-1;;;;;;;;
InChIKeyOWSSQKKSERRFCU-UHFFFAOYSA-N
XLogP44.67
TPSA252.32 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms189
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003339.90
LogP ≤ 544.67
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)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3H-1-benzothiophen-3-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?
The IUPAC name of 4-(3H-1-benzothiophen-3-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) (CID 159789298) is 4-(3H-1-benzothiophen-3-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium).
What is the SMILES notation for 4-(3H-1-benzothiophen-3-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?
The canonical SMILES for 4-(3H-1-benzothiophen-3-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) is CC(C)(C)c1cc(-c2ncnc3c(C(F)(F)F)c4ccccc4cc23)[c-]c2cc3ccccc3cc12.CC(C)(C)c1cc(-c2ncnc3c(F)c(F)c(F)c(F)c23)[c-]c2cc3ccccc3cc12.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.Cc1c(F)c(C(F)(F)F)c2ncnc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)c2c1F.Cc1c(F)c(C(F)(F)F)c2ncnc(-c3[c-]c4ccccc4s3)c2c1F.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 4-(3H-1-benzothiophen-3-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?
The InChIKey is OWSSQKKSERRFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F3N2.C26H17F4N2.C24H18F5N2.C18H8F5N2S.4C13H24O2.4Ir/c1-30(2,3)26-16-22(13-21-12-18-8-4-5-9-19(18)14-24(21)26)28-25-15-20-10-6-7-11-23(20)27(31(32,33)34)29(25)36-17-35-28;1-26(2,3)18-11-16(9-15-8-13-6-4-5-7-14(13)10-17(15)18)24-19-20(27)21(28)22(29)23(30)25(19)32-12-31-24;1-12-19(25)17-21(30-11-31-22(17)18(20(12)26)24(27,28)29)14-9-13-7-5-6-8-15(13)16(10-14)23(2,3)4;1-8-14(19)12-16(11-6-9-4-2-3-5-10(9)26-11)24-7-25-17(12)13(15(8)20)18(21,22)23;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h4-12,14-17H,1-3H3;4-8,10-12H,1-3H3;5-8,10-11H,1-4H3;2-5,7H,1H3;4*9-11,14H,5-8H2,1-4H3;;;;/q4*-1;;;;;;;;.
What are the key properties of 4-(3H-1-benzothiophen-3-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)?
4-(3H-1-benzothiophen-3-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) has a molecular weight of 3339.90 g/mol, XLogP of 44.67, 32 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)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,7-difluoro-6-methyl-8-(trifluoromethyl)quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium) is sourced from PubChem (CID 159789298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).