5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;tetrakis(iridium);9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-1,2-benzoxazole;3-(2-phenylimidazol-1-yl)pyridine;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine;3-(3-propan-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole

C139H107Ir4N13O3S3-8 — CID 159781736

IUPAC5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;tetrakis(iridium);9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-1,2-benzoxazole;3-(2-phenylimidazol-1-yl)pyridine;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine;3-(3-propan-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole
SMILESCC(C)c1cc[c-]c(-c2nsc3ccccc23)c1.CC(C)c1ccnc(-c2[c-]ccc3c2sc2ccccc23)c1.Cn1c2ccc(-c3ccccc3)cc2c2cc[c-]c(-c3ccccn3)c21.[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccc(C4CCCC4)cc32)c1-c1ccc(C2CCCCC2)cn1.[c-]1ccccc1-c1nccn1-c1cccnc1.[c-]1ccccc1-c1noc2ccccc12.[c-]1ccccc1-c1noc2ccncc12.[c-]1ccccc1-c1nsc2ccncc12
InChIInChI=1S/C28H28NO.C24H17N2.C20H16NS.C16H14NS.C14H10N3.C13H8NO.C12H7N2O.C12H7N2S.4Ir/c1-2-7-20(8-3-1)22-13-15-26(29-18-22)24-12-6-11-23-25-17-21(19-9-4-5-10-19)14-16-27(25)30-28(23)24;1-26-23-14-13-18(17-8-3-2-4-9-17)16-21(23)19-10-7-11-20(24(19)26)22-12-5-6-15-25-22;1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;1-11(2)12-6-5-7-13(10-12)16-14-8-3-4-9-15(14)18-17-16;1-2-5-12(6-3-1)14-16-9-10-17(14)13-7-4-8-15-11-13;1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;2*1-2-4-9(5-3-1)12-10-8-13-7-6-11(10)15-14-12;;;;/h6,11,13-20H,1-5,7-10H2;2-10,12-16H,1H3;3-7,9-13H,1-2H3;3-6,8-11H,1-2H3;1-5,7-11H;1-6,8-9H;2*1-4,6-8H;;;;/q8*-1;;;;
InChIKeyMMXJDPLEVPKXNB-UHFFFAOYSA-N
MW2872.54 g/mol
LogP36.81
Rot. Bonds14

About 5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;tetrakis(iridium);9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-1,2-benzoxazole;3-(2-phenylimidazol-1-yl)pyridine;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine;3-(3-propan-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole

5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;tetrakis(iridium);9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-1,2-benzoxazole;3-(2-phenylimidazol-1-yl)pyridine;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine;3-(3-propan-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole (PubChem CID 159781736) has the molecular formula C139H107Ir4N13O3S3-8 and a molecular weight of 2872.54 g/mol. Its IUPAC name is 5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;tetrakis(iridium);9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-1,2-benzoxazole;3-(2-phenylimidazol-1-yl)pyridine;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine;3-(3-propan-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole.

Molecular Properties

Compound Name5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;tetrakis(iridium);9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-1,2-benzoxazole;3-(2-phenylimidazol-1-yl)pyridine;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine;3-(3-propan-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole
PubChem CID159781736
Molecular FormulaC139H107Ir4N13O3S3-8
Molecular Weight2872.54 g/mol
Exact Mass2873.63
IUPAC Name5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;tetrakis(iridium);9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-1,2-benzoxazole;3-(2-phenylimidazol-1-yl)pyridine;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine;3-(3-propan-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole
SMILESCC(C)c1cc[c-]c(-c2nsc3ccccc23)c1.CC(C)c1ccnc(-c2[c-]ccc3c2sc2ccccc23)c1.Cn1c2ccc(-c3ccccc3)cc2c2cc[c-]c(-c3ccccn3)c21.[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccc(C4CCCC4)cc32)c1-c1ccc(C2CCCCC2)cn1.[c-]1ccccc1-c1nccn1-c1cccnc1.[c-]1ccccc1-c1noc2ccccc12.[c-]1ccccc1-c1noc2ccncc12.[c-]1ccccc1-c1nsc2ccncc12
InChIInChI=1S/C28H28NO.C24H17N2.C20H16NS.C16H14NS.C14H10N3.C13H8NO.C12H7N2O.C12H7N2S.4Ir/c1-2-7-20(8-3-1)22-13-15-26(29-18-22)24-12-6-11-23-25-17-21(19-9-4-5-10-19)14-16-27(25)30-28(23)24;1-26-23-14-13-18(17-8-3-2-4-9-17)16-21(23)19-10-7-11-20(24(19)26)22-12-5-6-15-25-22;1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;1-11(2)12-6-5-7-13(10-12)16-14-8-3-4-9-15(14)18-17-16;1-2-5-12(6-3-1)14-16-9-10-17(14)13-7-4-8-15-11-13;1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;2*1-2-4-9(5-3-1)12-10-8-13-7-6-11(10)15-14-12;;;;/h6,11,13-20H,1-5,7-10H2;2-10,12-16H,1H3;3-7,9-13H,1-2H3;3-6,8-11H,1-2H3;1-5,7-11H;1-6,8-9H;2*1-4,6-8H;;;;/q8*-1;;;;
InChIKeyMMXJDPLEVPKXNB-UHFFFAOYSA-N
XLogP36.81
TPSA191.07 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002872.54
LogP ≤ 536.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;tetrakis(iridium);9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-1,2-benzoxazole;3-(2-phenylimidazol-1-yl)pyridine;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine;3-(3-propan-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole with MolForge

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Related Compounds

4-[3-[8-[3-[4,6-Bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 57958245
1-[2,4-Di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium
CID 58400906
8-[2-Methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-[3-[8-[3-[8-(2-phenyl-3-pyridinyl)-4,6-bis(4-phenylpyrimidin-2-yl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 90305841
3-[3-[8-[3-[4,6-Bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-9-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-6-(2-pyrazin-2-yl-3-pyridinyl)pyrido[3,4-b]indole
CID 117983916
4-[3-[8-[3-[4,6-Bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 118446292
12-[3-[8-[3-[4,6-Bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-(2-pyrazin-2-yl-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 123915922
N-methylidene-8-[3-[3-[3-[8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]phenyl]-N'-[(Z)-1-phenylprop-1-enyl]-6-(4-phenylpyrimidin-2-yl)-2-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-4-carboximidamide
CID 134171674
3-Dibenzofuran-2-yl-9-[6-(3-dibenzofuran-2-ylcarbazol-9-yl)-3-pyridinyl]-6-[8-[8-[6-dibenzothiophen-2-yl-9-[6-(3-dibenzothiophen-2-ylcarbazol-9-yl)-3-pyridinyl]carbazol-3-yl]-2,3-dihydrodibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole
CID 149319355
2-[7-[4-[4-Dibenzofuran-4-yl-6-(9-isoquinolin-3-yldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(3-phenylphenyl)-6-[4-[3-[4-phenyl-6-[9-[3-(1-phenylbenzimidazol-2-yl)phenyl]dibenzothiophen-1-yl]pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-4-phenylquinazoline
CID 154939357
[4-(2-deuteriopropan-2-yl)-6-(3H-dibenzothiophen-3-id-2-yl)-3-pyridinyl]-trimethylgermane;1-[4-(4-fluorophenyl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)benzimidazole;iridium
CID 156657714
[6-(3H-dibenzofuran-3-id-4-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylgermane;2-[8-(2,2-dimethylpropyl)-3H-dibenzothiophen-3-id-2-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 156658358
[6-(3H-dibenzofuran-3-id-4-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 156658889

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;tetrakis(iridium);9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-1,2-benzoxazole;3-(2-phenylimidazol-1-yl)pyridine;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine;3-(3-propan-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole?
The IUPAC name of 5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;tetrakis(iridium);9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-1,2-benzoxazole;3-(2-phenylimidazol-1-yl)pyridine;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine;3-(3-propan-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole (CID 159781736) is 5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;tetrakis(iridium);9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-1,2-benzoxazole;3-(2-phenylimidazol-1-yl)pyridine;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine;3-(3-propan-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole.
What is the SMILES notation for 5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;tetrakis(iridium);9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-1,2-benzoxazole;3-(2-phenylimidazol-1-yl)pyridine;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine;3-(3-propan-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole?
The canonical SMILES for 5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;tetrakis(iridium);9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-1,2-benzoxazole;3-(2-phenylimidazol-1-yl)pyridine;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine;3-(3-propan-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole is CC(C)c1cc[c-]c(-c2nsc3ccccc23)c1.CC(C)c1ccnc(-c2[c-]ccc3c2sc2ccccc23)c1.Cn1c2ccc(-c3ccccc3)cc2c2cc[c-]c(-c3ccccn3)c21.[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccc(C4CCCC4)cc32)c1-c1ccc(C2CCCCC2)cn1.[c-]1ccccc1-c1nccn1-c1cccnc1.[c-]1ccccc1-c1noc2ccccc12.[c-]1ccccc1-c1noc2ccncc12.[c-]1ccccc1-c1nsc2ccncc12.
What is the InChIKey of 5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;tetrakis(iridium);9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-1,2-benzoxazole;3-(2-phenylimidazol-1-yl)pyridine;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine;3-(3-propan-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole?
The InChIKey is MMXJDPLEVPKXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28NO.C24H17N2.C20H16NS.C16H14NS.C14H10N3.C13H8NO.C12H7N2O.C12H7N2S.4Ir/c1-2-7-20(8-3-1)22-13-15-26(29-18-22)24-12-6-11-23-25-17-21(19-9-4-5-10-19)14-16-27(25)30-28(23)24;1-26-23-14-13-18(17-8-3-2-4-9-17)16-21(23)19-10-7-11-20(24(19)26)22-12-5-6-15-25-22;1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;1-11(2)12-6-5-7-13(10-12)16-14-8-3-4-9-15(14)18-17-16;1-2-5-12(6-3-1)14-16-9-10-17(14)13-7-4-8-15-11-13;1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;2*1-2-4-9(5-3-1)12-10-8-13-7-6-11(10)15-14-12;;;;/h6,11,13-20H,1-5,7-10H2;2-10,12-16H,1H3;3-7,9-13H,1-2H3;3-6,8-11H,1-2H3;1-5,7-11H;1-6,8-9H;2*1-4,6-8H;;;;/q8*-1;;;;.
What are the key properties of 5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;tetrakis(iridium);9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-1,2-benzoxazole;3-(2-phenylimidazol-1-yl)pyridine;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine;3-(3-propan-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole?
5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;tetrakis(iridium);9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-1,2-benzoxazole;3-(2-phenylimidazol-1-yl)pyridine;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine;3-(3-propan-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole has a molecular weight of 2872.54 g/mol, XLogP of 36.81, 14 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;tetrakis(iridium);9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-1,2-benzoxazole;3-(2-phenylimidazol-1-yl)pyridine;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine;3-(3-propan-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole is sourced from PubChem (CID 159781736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).