2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine

C142H117Ir4N13O3S2-4 — CID 162128749

IUPAC2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine
SMILESCC(C)(C)c1c[c-]c(-c2ccccn2)cc1.CC(C)c1cc[c-]c(N2C=CN(C(C)(C)C)[CH-]2)c1.CCCCCCc1ccc2c(c1)c1cc[c-]c(-c3ccccn3)c1n2-c1ccccn1.CN1[CH-]N(c2[c-]ccc(-c3ccccc3)c2)c2ccccc21.[Ir+3].[Ir+3].[Ir].[Ir].[c-]1ccc(-c2cccc3c2sc2ccccc23)cc1-c1noc2ccccc12.[c-]1ccccc1-c1noc2ccccc12.[c-]1ccccc1-c1noc2ccncc12.[c-]1ccccc1-c1nsc2ccccc12
InChIInChI=1S/C28H26N3.C25H14NOS.C20H16N2.C16H22N2.C15H16N.C13H8NO.C13H8NS.C12H7N2O.4Ir/c1-2-3-4-5-11-21-16-17-26-24(20-21)22-12-10-13-23(25-14-6-8-18-29-25)28(22)31(26)27-15-7-9-19-30-27;1-3-13-22-21(10-1)24(26-27-22)17-8-5-7-16(15-17)18-11-6-12-20-19-9-2-4-14-23(19)28-25(18)20;1-21-15-22(20-13-6-5-12-19(20)21)18-11-7-10-17(14-18)16-8-3-2-4-9-16;1-13(2)14-7-6-8-15(11-14)17-9-10-18(12-17)16(3,4)5;1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;2*1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;1-2-4-9(5-3-1)12-10-8-13-7-6-11(10)15-14-12;;;;/h6-10,12,14-20H,2-5,11H2,1H3;1-7,9-15H;2-10,12-15H,1H3;6-7,9-13H,1-5H3;4-7,9-11H,1-3H3;2*1-6,8-9H;1-4,6-8H;;;;/q2*-1;2*-2;4*-1;;;2*+3
InChIKeyAPVBYJXRKUNPOG-UHFFFAOYSA-N
MW2886.59 g/mol
LogP37.06
Rot. Bonds17

About 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine

2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine (PubChem CID 162128749) has the molecular formula C142H117Ir4N13O3S2-4 and a molecular weight of 2886.59 g/mol. Its IUPAC name is 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine.

Molecular Properties

Compound Name2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine
PubChem CID162128749
Molecular FormulaC142H117Ir4N13O3S2-4
Molecular Weight2886.59 g/mol
Exact Mass2887.74
IUPAC Name2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine
SMILESCC(C)(C)c1c[c-]c(-c2ccccn2)cc1.CC(C)c1cc[c-]c(N2C=CN(C(C)(C)C)[CH-]2)c1.CCCCCCc1ccc2c(c1)c1cc[c-]c(-c3ccccn3)c1n2-c1ccccn1.CN1[CH-]N(c2[c-]ccc(-c3ccccc3)c2)c2ccccc21.[Ir+3].[Ir+3].[Ir].[Ir].[c-]1ccc(-c2cccc3c2sc2ccccc23)cc1-c1noc2ccccc12.[c-]1ccccc1-c1noc2ccccc12.[c-]1ccccc1-c1noc2ccncc12.[c-]1ccccc1-c1nsc2ccccc12
InChIInChI=1S/C28H26N3.C25H14NOS.C20H16N2.C16H22N2.C15H16N.C13H8NO.C13H8NS.C12H7N2O.4Ir/c1-2-3-4-5-11-21-16-17-26-24(20-21)22-12-10-13-23(25-14-6-8-18-29-25)28(22)31(26)27-15-7-9-19-30-27;1-3-13-22-21(10-1)24(26-27-22)17-8-5-7-16(15-17)18-11-6-12-20-19-9-2-4-14-23(19)28-25(18)20;1-21-15-22(20-13-6-5-12-19(20)21)18-11-7-10-17(14-18)16-8-3-2-4-9-16;1-13(2)14-7-6-8-15(11-14)17-9-10-18(12-17)16(3,4)5;1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;2*1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;1-2-4-9(5-3-1)12-10-8-13-7-6-11(10)15-14-12;;;;/h6-10,12,14-20H,2-5,11H2,1H3;1-7,9-15H;2-10,12-15H,1H3;6-7,9-13H,1-5H3;4-7,9-11H,1-3H3;2*1-6,8-9H;1-4,6-8H;;;;/q2*-1;2*-2;4*-1;;;2*+3
InChIKeyAPVBYJXRKUNPOG-UHFFFAOYSA-N
XLogP37.06
TPSA160.43 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002886.59
LogP ≤ 537.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine?
The IUPAC name of 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine (CID 162128749) is 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine.
What is the SMILES notation for 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine?
The canonical SMILES for 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine is CC(C)(C)c1c[c-]c(-c2ccccn2)cc1.CC(C)c1cc[c-]c(N2C=CN(C(C)(C)C)[CH-]2)c1.CCCCCCc1ccc2c(c1)c1cc[c-]c(-c3ccccn3)c1n2-c1ccccn1.CN1[CH-]N(c2[c-]ccc(-c3ccccc3)c2)c2ccccc21.[Ir+3].[Ir+3].[Ir].[Ir].[c-]1ccc(-c2cccc3c2sc2ccccc23)cc1-c1noc2ccccc12.[c-]1ccccc1-c1noc2ccccc12.[c-]1ccccc1-c1noc2ccncc12.[c-]1ccccc1-c1nsc2ccccc12.
What is the InChIKey of 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine?
The InChIKey is APVBYJXRKUNPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N3.C25H14NOS.C20H16N2.C16H22N2.C15H16N.C13H8NO.C13H8NS.C12H7N2O.4Ir/c1-2-3-4-5-11-21-16-17-26-24(20-21)22-12-10-13-23(25-14-6-8-18-29-25)28(22)31(26)27-15-7-9-19-30-27;1-3-13-22-21(10-1)24(26-27-22)17-8-5-7-16(15-17)18-11-6-12-20-19-9-2-4-14-23(19)28-25(18)20;1-21-15-22(20-13-6-5-12-19(20)21)18-11-7-10-17(14-18)16-8-3-2-4-9-16;1-13(2)14-7-6-8-15(11-14)17-9-10-18(12-17)16(3,4)5;1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;2*1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;1-2-4-9(5-3-1)12-10-8-13-7-6-11(10)15-14-12;;;;/h6-10,12,14-20H,2-5,11H2,1H3;1-7,9-15H;2-10,12-15H,1H3;6-7,9-13H,1-5H3;4-7,9-11H,1-3H3;2*1-6,8-9H;1-4,6-8H;;;;/q2*-1;2*-2;4*-1;;;2*+3.
What are the key properties of 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine?
2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine has a molecular weight of 2886.59 g/mol, XLogP of 37.06, 17 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));1-methyl-3-(3-phenylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine is sourced from PubChem (CID 162128749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).