4-[2,3-dimethyl-5,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;tetrakis(iridium);4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-[6-methyl-2,3-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-(3H-thiophen-3-id-2-yl)-1-[2,3,4-tris(trifluoromethyl)phenyl]benzo[g]phthalazine

C101H51F27Ir4N8S4-4 — CID 159507064

IUPAC4-[2,3-dimethyl-5,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;tetrakis(iridium);4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-[6-methyl-2,3-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-(3H-thiophen-3-id-2-yl)-1-[2,3,4-tris(trifluoromethyl)phenyl]benzo[g]phthalazine
SMILESCc1cc(C(F)(F)F)c(C(F)(F)F)c(-c2nnc(-c3[c-]ccs3)c3cc4ccccc4cc23)c1C.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1-c1nnc(-c2[c-]ccs2)c2cc3ccccc3cc12.Cc1ccc(C(F)(F)F)c(C(F)(F)F)c1-c1nnc(-c2[c-]ccs2)c2cc3ccccc3cc12.FC(F)(F)c1ccc(-c2nnc(-c3[c-]ccs3)c3cc4ccccc4cc23)c(C(F)(F)F)c1C(F)(F)F.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C26H15F6N2S.C25H10F9N2S.2C25H13F6N2S.4Ir/c1-13-10-19(25(27,28)29)22(26(30,31)32)21(14(13)2)24-18-12-16-7-4-3-6-15(16)11-17(18)23(33-34-24)20-8-5-9-35-20;26-23(27,28)17-8-7-14(19(24(29,30)31)20(17)25(32,33)34)21-15-10-12-4-1-2-5-13(12)11-16(15)22(36-35-21)18-6-3-9-37-18;1-13-8-9-18(24(26,27)28)21(25(29,30)31)20(13)23-17-12-15-6-3-2-5-14(15)11-16(17)22(32-33-23)19-7-4-10-34-19;1-13-9-16(24(26,27)28)12-19(25(29,30)31)21(13)23-18-11-15-6-3-2-5-14(15)10-17(18)22(32-33-23)20-7-4-8-34-20;;;;/h3-7,9-12H,1-2H3;1-5,7-11H;2*2-6,8-12H,1H3;;;;/q4*-1;;;;
InChIKeyQGRQUADAAHPGMR-UHFFFAOYSA-N
MW2786.66 g/mol
LogP34.31
Rot. Bonds8

About 4-[2,3-dimethyl-5,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;tetrakis(iridium);4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-[6-methyl-2,3-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-(3H-thiophen-3-id-2-yl)-1-[2,3,4-tris(trifluoromethyl)phenyl]benzo[g]phthalazine

4-[2,3-dimethyl-5,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;tetrakis(iridium);4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-[6-methyl-2,3-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-(3H-thiophen-3-id-2-yl)-1-[2,3,4-tris(trifluoromethyl)phenyl]benzo[g]phthalazine (PubChem CID 159507064) has the molecular formula C101H51F27Ir4N8S4-4 and a molecular weight of 2786.66 g/mol. Its IUPAC name is 4-[2,3-dimethyl-5,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;tetrakis(iridium);4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-[6-methyl-2,3-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-(3H-thiophen-3-id-2-yl)-1-[2,3,4-tris(trifluoromethyl)phenyl]benzo[g]phthalazine.

Molecular Properties

Compound Name4-[2,3-dimethyl-5,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;tetrakis(iridium);4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-[6-methyl-2,3-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-(3H-thiophen-3-id-2-yl)-1-[2,3,4-tris(trifluoromethyl)phenyl]benzo[g]phthalazine
PubChem CID159507064
Molecular FormulaC101H51F27Ir4N8S4-4
Molecular Weight2786.66 g/mol
Exact Mass2788.12
IUPAC Name4-[2,3-dimethyl-5,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;tetrakis(iridium);4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-[6-methyl-2,3-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-(3H-thiophen-3-id-2-yl)-1-[2,3,4-tris(trifluoromethyl)phenyl]benzo[g]phthalazine
SMILESCc1cc(C(F)(F)F)c(C(F)(F)F)c(-c2nnc(-c3[c-]ccs3)c3cc4ccccc4cc23)c1C.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1-c1nnc(-c2[c-]ccs2)c2cc3ccccc3cc12.Cc1ccc(C(F)(F)F)c(C(F)(F)F)c1-c1nnc(-c2[c-]ccs2)c2cc3ccccc3cc12.FC(F)(F)c1ccc(-c2nnc(-c3[c-]ccs3)c3cc4ccccc4cc23)c(C(F)(F)F)c1C(F)(F)F.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C26H15F6N2S.C25H10F9N2S.2C25H13F6N2S.4Ir/c1-13-10-19(25(27,28)29)22(26(30,31)32)21(14(13)2)24-18-12-16-7-4-3-6-15(16)11-17(18)23(33-34-24)20-8-5-9-35-20;26-23(27,28)17-8-7-14(19(24(29,30)31)20(17)25(32,33)34)21-15-10-12-4-1-2-5-13(12)11-16(15)22(36-35-21)18-6-3-9-37-18;1-13-8-9-18(24(26,27)28)21(25(29,30)31)20(13)23-17-12-15-6-3-2-5-14(15)11-16(17)22(32-33-23)19-7-4-10-34-19;1-13-9-16(24(26,27)28)12-19(25(29,30)31)21(13)23-18-11-15-6-3-2-5-14(15)10-17(18)22(32-33-23)20-7-4-8-34-20;;;;/h3-7,9-12H,1-2H3;1-5,7-11H;2*2-6,8-12H,1H3;;;;/q4*-1;;;;
InChIKeyQGRQUADAAHPGMR-UHFFFAOYSA-N
XLogP34.31
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002786.66
LogP ≤ 534.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-[2,3-dimethyl-5,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;tetrakis(iridium);4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-[6-methyl-2,3-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-(3H-thiophen-3-id-2-yl)-1-[2,3,4-tris(trifluoromethyl)phenyl]benzo[g]phthalazine with MolForge

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Related Compounds

bis(1-benzo[g]phthalazin-4-ylethenethiol);iridium(3+);4-(3H-thiophen-3-id-2-yl)-1-[2,3,4-tris(trifluoromethyl)phenyl]benzo[g]phthalazine
CID 166026238
1-(1-benzothiophen-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine
CID 157318003
4-(3H-1-benzothiophen-3-id-2-yl)-1-[3,4-bis(trifluoromethyl)phenyl]benzo[g]phthalazine;iridium
CID 153289341
4-(1-benzofuran-2-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]benzo[g]phthalazine
CID 158775734
1-(5-tert-butylbenzo[f][1]benzothiol-7-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine
CID 163446084
2-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]phenyl]pyridine
CID 58939585
1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,5,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;tris(iridium)
CID 159505052
1,6,7,10-tetramethyl-3,8,9-tris(trifluoromethyl)fluoranthene
CID 102112732
4-[2,3-bis(trifluoromethyl)phenoxy]-1-phenylbenzo[g]phthalazine;4-(2-ethylphenoxy)-1-phenylbenzo[g]phthalazine;tetrakis(iridium);1-phenyl-4-[2-(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-phenyl-4-[3-(trifluoromethyl)phenoxy]benzo[g]phthalazine
CID 158718183
2-[2-methyl-6-phenyl-3-(trifluoromethyl)phenyl]naphthalene
CID 140969950
1-(1-benzothiophen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine
CID 155760256
1,5-bis[4-methyl-3-(trifluoromethyl)phenyl]anthracene
CID 129213092

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dimethyl-5,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;tetrakis(iridium);4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-[6-methyl-2,3-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-(3H-thiophen-3-id-2-yl)-1-[2,3,4-tris(trifluoromethyl)phenyl]benzo[g]phthalazine?
The IUPAC name of 4-[2,3-dimethyl-5,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;tetrakis(iridium);4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-[6-methyl-2,3-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-(3H-thiophen-3-id-2-yl)-1-[2,3,4-tris(trifluoromethyl)phenyl]benzo[g]phthalazine (CID 159507064) is 4-[2,3-dimethyl-5,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;tetrakis(iridium);4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-[6-methyl-2,3-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-(3H-thiophen-3-id-2-yl)-1-[2,3,4-tris(trifluoromethyl)phenyl]benzo[g]phthalazine.
What is the SMILES notation for 4-[2,3-dimethyl-5,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;tetrakis(iridium);4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-[6-methyl-2,3-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-(3H-thiophen-3-id-2-yl)-1-[2,3,4-tris(trifluoromethyl)phenyl]benzo[g]phthalazine?
The canonical SMILES for 4-[2,3-dimethyl-5,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;tetrakis(iridium);4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-[6-methyl-2,3-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-(3H-thiophen-3-id-2-yl)-1-[2,3,4-tris(trifluoromethyl)phenyl]benzo[g]phthalazine is Cc1cc(C(F)(F)F)c(C(F)(F)F)c(-c2nnc(-c3[c-]ccs3)c3cc4ccccc4cc23)c1C.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1-c1nnc(-c2[c-]ccs2)c2cc3ccccc3cc12.Cc1ccc(C(F)(F)F)c(C(F)(F)F)c1-c1nnc(-c2[c-]ccs2)c2cc3ccccc3cc12.FC(F)(F)c1ccc(-c2nnc(-c3[c-]ccs3)c3cc4ccccc4cc23)c(C(F)(F)F)c1C(F)(F)F.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 4-[2,3-dimethyl-5,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;tetrakis(iridium);4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-[6-methyl-2,3-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-(3H-thiophen-3-id-2-yl)-1-[2,3,4-tris(trifluoromethyl)phenyl]benzo[g]phthalazine?
The InChIKey is QGRQUADAAHPGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F6N2S.C25H10F9N2S.2C25H13F6N2S.4Ir/c1-13-10-19(25(27,28)29)22(26(30,31)32)21(14(13)2)24-18-12-16-7-4-3-6-15(16)11-17(18)23(33-34-24)20-8-5-9-35-20;26-23(27,28)17-8-7-14(19(24(29,30)31)20(17)25(32,33)34)21-15-10-12-4-1-2-5-13(12)11-16(15)22(36-35-21)18-6-3-9-37-18;1-13-8-9-18(24(26,27)28)21(25(29,30)31)20(13)23-17-12-15-6-3-2-5-14(15)11-16(17)22(32-33-23)19-7-4-10-34-19;1-13-9-16(24(26,27)28)12-19(25(29,30)31)21(13)23-18-11-15-6-3-2-5-14(15)10-17(18)22(32-33-23)20-7-4-8-34-20;;;;/h3-7,9-12H,1-2H3;1-5,7-11H;2*2-6,8-12H,1H3;;;;/q4*-1;;;;.
What are the key properties of 4-[2,3-dimethyl-5,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;tetrakis(iridium);4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-[6-methyl-2,3-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-(3H-thiophen-3-id-2-yl)-1-[2,3,4-tris(trifluoromethyl)phenyl]benzo[g]phthalazine?
4-[2,3-dimethyl-5,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;tetrakis(iridium);4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-[6-methyl-2,3-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-(3H-thiophen-3-id-2-yl)-1-[2,3,4-tris(trifluoromethyl)phenyl]benzo[g]phthalazine has a molecular weight of 2786.66 g/mol, XLogP of 34.31, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dimethyl-5,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;tetrakis(iridium);4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-[6-methyl-2,3-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-(3H-thiophen-3-id-2-yl)-1-[2,3,4-tris(trifluoromethyl)phenyl]benzo[g]phthalazine is sourced from PubChem (CID 159507064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).