bis(2-(4-tert-butylbenzene-6-id-1-yl)-1,3-benzothiazole);2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine;tetrakis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;tris(pent-2-ene-2,4-diol);9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;bis(2-(3H-thiophen-3-id-2-yl)pyridine)

C137H125F3Ir4N9O6S4-7 — CID 162287450

IUPACbis(2-(4-tert-butylbenzene-6-id-1-yl)-1,3-benzothiazole);2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine;tetrakis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;tris(pent-2-ene-2,4-diol);9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;bis(2-(3H-thiophen-3-id-2-yl)pyridine)
SMILESCC(C)(C)c1c[c-]c(-c2nc3ccccc3s2)cc1.CC(C)(C)c1c[c-]c(-c2nc3ccccc3s2)cc1.CC(O)=CC(C)O.CC(O)=CC(C)O.CC(O)=CC(C)O.CCC1(CC)c2ccccc2-c2c[c-]c(-c3ccccn3)cc21.Cc1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.FC(F)(F)c1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccsc1-c1ccccn1.[c-]1ccsc1-c1ccccn1
InChIInChI=1S/C24H14F3N2.C24H17N2.C22H20N.2C17H16NS.2C9H6NS.3C5H10O2.4Ir/c25-24(26,27)17-11-12-21(28-15-17)16-10-13-23-20(14-16)19-8-4-5-9-22(19)29(23)18-6-2-1-3-7-18;1-17-11-13-22(25-16-17)18-12-14-24-21(15-18)20-9-5-6-10-23(20)26(24)19-7-3-2-4-8-19;1-3-22(4-2)19-10-6-5-9-17(19)18-13-12-16(15-20(18)22)21-11-7-8-14-23-21;2*1-17(2,3)13-10-8-12(9-11-13)16-18-14-6-4-5-7-15(14)19-16;2*1-2-6-10-8(4-1)9-5-3-7-11-9;3*1-4(6)3-5(2)7;;;;/h1-13,15H;2-14,16H,1H3;5-11,13-15H,3-4H2,1-2H3;2*4-8,10-11H,1-3H3;2*1-4,6-7H;3*3-4,6-7H,1-2H3;;;;/q7*-1;;;;;;;
InChIKeyHULCSAXOXLOSSG-UHFFFAOYSA-N
MW2947.69 g/mol
LogP36.07
Rot. Bonds14

About bis(2-(4-tert-butylbenzene-6-id-1-yl)-1,3-benzothiazole);2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine;tetrakis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;tris(pent-2-ene-2,4-diol);9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;bis(2-(3H-thiophen-3-id-2-yl)pyridine)

bis(2-(4-tert-butylbenzene-6-id-1-yl)-1,3-benzothiazole);2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine;tetrakis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;tris(pent-2-ene-2,4-diol);9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;bis(2-(3H-thiophen-3-id-2-yl)pyridine) (PubChem CID 162287450) has the molecular formula C137H125F3Ir4N9O6S4-7 and a molecular weight of 2947.69 g/mol. Its IUPAC name is bis(2-(4-tert-butylbenzene-6-id-1-yl)-1,3-benzothiazole);2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine;tetrakis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;tris(pent-2-ene-2,4-diol);9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;bis(2-(3H-thiophen-3-id-2-yl)pyridine).

Molecular Properties

Compound Namebis(2-(4-tert-butylbenzene-6-id-1-yl)-1,3-benzothiazole);2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine;tetrakis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;tris(pent-2-ene-2,4-diol);9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;bis(2-(3H-thiophen-3-id-2-yl)pyridine)
PubChem CID162287450
Molecular FormulaC137H125F3Ir4N9O6S4-7
Molecular Weight2947.69 g/mol
Exact Mass2948.71
IUPAC Namebis(2-(4-tert-butylbenzene-6-id-1-yl)-1,3-benzothiazole);2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine;tetrakis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;tris(pent-2-ene-2,4-diol);9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;bis(2-(3H-thiophen-3-id-2-yl)pyridine)
SMILESCC(C)(C)c1c[c-]c(-c2nc3ccccc3s2)cc1.CC(C)(C)c1c[c-]c(-c2nc3ccccc3s2)cc1.CC(O)=CC(C)O.CC(O)=CC(C)O.CC(O)=CC(C)O.CCC1(CC)c2ccccc2-c2c[c-]c(-c3ccccn3)cc21.Cc1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.FC(F)(F)c1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccsc1-c1ccccn1.[c-]1ccsc1-c1ccccn1
InChIInChI=1S/C24H14F3N2.C24H17N2.C22H20N.2C17H16NS.2C9H6NS.3C5H10O2.4Ir/c25-24(26,27)17-11-12-21(28-15-17)16-10-13-23-20(14-16)19-8-4-5-9-22(19)29(23)18-6-2-1-3-7-18;1-17-11-13-22(25-16-17)18-12-14-24-21(15-18)20-9-5-6-10-23(20)26(24)19-7-3-2-4-8-19;1-3-22(4-2)19-10-6-5-9-17(19)18-13-12-16(15-20(18)22)21-11-7-8-14-23-21;2*1-17(2,3)13-10-8-12(9-11-13)16-18-14-6-4-5-7-15(14)19-16;2*1-2-6-10-8(4-1)9-5-3-7-11-9;3*1-4(6)3-5(2)7;;;;/h1-13,15H;2-14,16H,1H3;5-11,13-15H,3-4H2,1-2H3;2*4-8,10-11H,1-3H3;2*1-4,6-7H;3*3-4,6-7H,1-2H3;;;;/q7*-1;;;;;;;
InChIKeyHULCSAXOXLOSSG-UHFFFAOYSA-N
XLogP36.07
TPSA221.47 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms163
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002947.69
LogP ≤ 536.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze bis(2-(4-tert-butylbenzene-6-id-1-yl)-1,3-benzothiazole);2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine;tetrakis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;tris(pent-2-ene-2,4-diol);9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;bis(2-(3H-thiophen-3-id-2-yl)pyridine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-(4-tert-butylbenzene-6-id-1-yl)-1,3-benzothiazole);2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine;tetrakis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;tris(pent-2-ene-2,4-diol);9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;bis(2-(3H-thiophen-3-id-2-yl)pyridine)?
The IUPAC name of bis(2-(4-tert-butylbenzene-6-id-1-yl)-1,3-benzothiazole);2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine;tetrakis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;tris(pent-2-ene-2,4-diol);9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;bis(2-(3H-thiophen-3-id-2-yl)pyridine) (CID 162287450) is bis(2-(4-tert-butylbenzene-6-id-1-yl)-1,3-benzothiazole);2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine;tetrakis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;tris(pent-2-ene-2,4-diol);9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;bis(2-(3H-thiophen-3-id-2-yl)pyridine).
What is the SMILES notation for bis(2-(4-tert-butylbenzene-6-id-1-yl)-1,3-benzothiazole);2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine;tetrakis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;tris(pent-2-ene-2,4-diol);9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;bis(2-(3H-thiophen-3-id-2-yl)pyridine)?
The canonical SMILES for bis(2-(4-tert-butylbenzene-6-id-1-yl)-1,3-benzothiazole);2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine;tetrakis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;tris(pent-2-ene-2,4-diol);9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;bis(2-(3H-thiophen-3-id-2-yl)pyridine) is CC(C)(C)c1c[c-]c(-c2nc3ccccc3s2)cc1.CC(C)(C)c1c[c-]c(-c2nc3ccccc3s2)cc1.CC(O)=CC(C)O.CC(O)=CC(C)O.CC(O)=CC(C)O.CCC1(CC)c2ccccc2-c2c[c-]c(-c3ccccn3)cc21.Cc1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.FC(F)(F)c1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccsc1-c1ccccn1.[c-]1ccsc1-c1ccccn1.
What is the InChIKey of bis(2-(4-tert-butylbenzene-6-id-1-yl)-1,3-benzothiazole);2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine;tetrakis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;tris(pent-2-ene-2,4-diol);9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;bis(2-(3H-thiophen-3-id-2-yl)pyridine)?
The InChIKey is HULCSAXOXLOSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F3N2.C24H17N2.C22H20N.2C17H16NS.2C9H6NS.3C5H10O2.4Ir/c25-24(26,27)17-11-12-21(28-15-17)16-10-13-23-20(14-16)19-8-4-5-9-22(19)29(23)18-6-2-1-3-7-18;1-17-11-13-22(25-16-17)18-12-14-24-21(15-18)20-9-5-6-10-23(20)26(24)19-7-3-2-4-8-19;1-3-22(4-2)19-10-6-5-9-17(19)18-13-12-16(15-20(18)22)21-11-7-8-14-23-21;2*1-17(2,3)13-10-8-12(9-11-13)16-18-14-6-4-5-7-15(14)19-16;2*1-2-6-10-8(4-1)9-5-3-7-11-9;3*1-4(6)3-5(2)7;;;;/h1-13,15H;2-14,16H,1H3;5-11,13-15H,3-4H2,1-2H3;2*4-8,10-11H,1-3H3;2*1-4,6-7H;3*3-4,6-7H,1-2H3;;;;/q7*-1;;;;;;;.
What are the key properties of bis(2-(4-tert-butylbenzene-6-id-1-yl)-1,3-benzothiazole);2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine;tetrakis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;tris(pent-2-ene-2,4-diol);9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;bis(2-(3H-thiophen-3-id-2-yl)pyridine)?
bis(2-(4-tert-butylbenzene-6-id-1-yl)-1,3-benzothiazole);2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine;tetrakis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;tris(pent-2-ene-2,4-diol);9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;bis(2-(3H-thiophen-3-id-2-yl)pyridine) has a molecular weight of 2947.69 g/mol, XLogP of 36.07, 14 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-tert-butylbenzene-6-id-1-yl)-1,3-benzothiazole);2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine;tetrakis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;tris(pent-2-ene-2,4-diol);9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;bis(2-(3H-thiophen-3-id-2-yl)pyridine) is sourced from PubChem (CID 162287450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).