4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]-3,4-dihydropyridine;3-deuterio-2-(2,4-dimethylbenzene-6-id-1-yl)-4-methyl-5-(trideuteriomethyl)pyridine;1-deuterio-1-(1,3,6-trideuteriohexa-1,3,5-trien-2-yl)cyclohexane;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzothiolo[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;2,5-dideuterio-4-methyl-3-(trideuteriomethyl)-6-[2,3,5-trideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;bis(iridium);bis(iridium(3+));3-methyl-7H-[1]benzothiolo[2,3-c]pyridin-7-ide;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-3,4-dihydropyridine;3,4,6-trideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;[(2Z)-2,3,5-trideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide

C137H138Ir4N12S4-4 — CID 157208423

IUPAC4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]-3,4-dihydropyridine;3-deuterio-2-(2,4-dimethylbenzene-6-id-1-yl)-4-methyl-5-(trideuteriomethyl)pyridine;1-deuterio-1-(1,3,6-trideuteriohexa-1,3,5-trien-2-yl)cyclohexane;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzothiolo[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;2,5-dideuterio-4-methyl-3-(trideuteriomethyl)-6-[2,3,5-trideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;bis(iridium);bis(iridium(3+));3-methyl-7H-[1]benzothiolo[2,3-c]pyridin-7-ide;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-3,4-dihydropyridine;3,4,6-trideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;[(2Z)-2,3,5-trideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide
SMILESC=C(C)/C=[C-]\C(=C\C)C1=NC=C(C)C(C2CCCC2)C1.Cc1cc2c(cn1)sc1c[c-]ccc12.[2H]/C(C(=C)C([2H])([2H])[2H])=C(\[2H])C(=[N-])c1[c-]cc2c(c1)sc1nccc(C)c12.[2H]/C=C(C(\[2H])=C(\[2H])C(=[N-])c1[c-]ccc2c1sc1nc(C([2H])([2H])[2H])ccc12)/C([2H])([2H])[2H].[2H]/C=C/[C-]=C([2H])\C(=C\[2H])C1([2H])CCCCC1.[2H]C([2H])([2H])C1=CN=CCC1.[2H]C1=C(C([2H])([2H])[2H])C([2H])C([2H])C=N1.[2H]c1[c-]c(-c2nc([2H])c(C([2H])([2H])[2H])c(C)c2[2H])c([2H])c([2H])c1C([2H])([2H])[2H].[2H]c1c(-c2[c-]cc(C)cc2C)ncc(C([2H])([2H])[2H])c1C.[2H]c1nc(-c2[c-]ccc3c2sc2nc(C([2H])([2H])[2H])ccc23)c([2H])c([2H])c1[2H].[Ir+3].[Ir+3].[Ir].[Ir]
InChIInChI=1S/C19H26N.2C18H14N2S.C17H11N2S.C15H16N.C14H14N.C12H8NS.C12H17.2C6H9N.4Ir/c1-5-16(11-10-14(2)3)19-12-18(15(4)13-20-19)17-8-6-7-9-17;1-11(2)4-7-15(19)13-5-6-14-16(10-13)21-18-17(14)12(3)8-9-20-18;1-11(2)7-10-16(19)15-6-4-5-13-14-9-8-12(3)20-18(14)21-17(13)15;1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;1-10-5-6-14(12(3)7-10)15-8-11(2)13(4)9-16-15;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;1-8-6-10-9-4-2-3-5-11(9)14-12(10)7-13-8;1-3-4-8-11(2)12-9-6-5-7-10-12;2*1-6-3-2-4-7-5-6;;;;/h5,10,13,17-18H,2,6-9,12H2,1,3-4H3;4,6-10H,1H2,2-3H3;4-5,7-10H,1H2,2-3H3;2-5,7-10H,1H3;5,7-9H,1-4H3;4-6,8-9H,1-3H3;2,4-7H,1H3;3,8,12H,1-2,5-7,9-10H2;2*4-5H,2-3H2,1H3;;;;/q-1;2*-2;5*-1;;;;;2*+3/b16-5-;7-4-;10-7-;;;;;;;;;;;/i;2D3,4D,7D;1D,2D3,3D3,7D,10D;1D3,2D,3D,7D,10D;4D3,8D;1D3,3D3,4D,5D,6D,8D,9D;;1D,2D,8D,12D;1D3,2D,3D,5D;1D3;;;;/b;m;10-7-,11-1-;;;;;3-1+,11-2-;;;;;;
InChIKeyPORNNEZPGDGSTC-FJAUODAPSA-N
MW2899.13 g/mol
LogP38.12
Rot. Bonds25

About 4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]-3,4-dihydropyridine;3-deuterio-2-(2,4-dimethylbenzene-6-id-1-yl)-4-methyl-5-(trideuteriomethyl)pyridine;1-deuterio-1-(1,3,6-trideuteriohexa-1,3,5-trien-2-yl)cyclohexane;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzothiolo[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;2,5-dideuterio-4-methyl-3-(trideuteriomethyl)-6-[2,3,5-trideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;bis(iridium);bis(iridium(3+));3-methyl-7H-[1]benzothiolo[2,3-c]pyridin-7-ide;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-3,4-dihydropyridine;3,4,6-trideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;[(2Z)-2,3,5-trideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide

4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]-3,4-dihydropyridine;3-deuterio-2-(2,4-dimethylbenzene-6-id-1-yl)-4-methyl-5-(trideuteriomethyl)pyridine;1-deuterio-1-(1,3,6-trideuteriohexa-1,3,5-trien-2-yl)cyclohexane;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzothiolo[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;2,5-dideuterio-4-methyl-3-(trideuteriomethyl)-6-[2,3,5-trideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;bis(iridium);bis(iridium(3+));3-methyl-7H-[1]benzothiolo[2,3-c]pyridin-7-ide;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-3,4-dihydropyridine;3,4,6-trideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;[(2Z)-2,3,5-trideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide (PubChem CID 157208423) has the molecular formula C137H138Ir4N12S4-4 and a molecular weight of 2899.13 g/mol. Its IUPAC name is 4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]-3,4-dihydropyridine;3-deuterio-2-(2,4-dimethylbenzene-6-id-1-yl)-4-methyl-5-(trideuteriomethyl)pyridine;1-deuterio-1-(1,3,6-trideuteriohexa-1,3,5-trien-2-yl)cyclohexane;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzothiolo[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;2,5-dideuterio-4-methyl-3-(trideuteriomethyl)-6-[2,3,5-trideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;bis(iridium);bis(iridium(3+));3-methyl-7H-[1]benzothiolo[2,3-c]pyridin-7-ide;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-3,4-dihydropyridine;3,4,6-trideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;[(2Z)-2,3,5-trideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide.

Molecular Properties

Compound Name4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]-3,4-dihydropyridine;3-deuterio-2-(2,4-dimethylbenzene-6-id-1-yl)-4-methyl-5-(trideuteriomethyl)pyridine;1-deuterio-1-(1,3,6-trideuteriohexa-1,3,5-trien-2-yl)cyclohexane;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzothiolo[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;2,5-dideuterio-4-methyl-3-(trideuteriomethyl)-6-[2,3,5-trideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;bis(iridium);bis(iridium(3+));3-methyl-7H-[1]benzothiolo[2,3-c]pyridin-7-ide;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-3,4-dihydropyridine;3,4,6-trideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;[(2Z)-2,3,5-trideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide
PubChem CID157208423
Molecular FormulaC137H138Ir4N12S4-4
Molecular Weight2899.13 g/mol
Exact Mass2900.17
IUPAC Name4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]-3,4-dihydropyridine;3-deuterio-2-(2,4-dimethylbenzene-6-id-1-yl)-4-methyl-5-(trideuteriomethyl)pyridine;1-deuterio-1-(1,3,6-trideuteriohexa-1,3,5-trien-2-yl)cyclohexane;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzothiolo[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;2,5-dideuterio-4-methyl-3-(trideuteriomethyl)-6-[2,3,5-trideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;bis(iridium);bis(iridium(3+));3-methyl-7H-[1]benzothiolo[2,3-c]pyridin-7-ide;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-3,4-dihydropyridine;3,4,6-trideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;[(2Z)-2,3,5-trideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide
SMILESC=C(C)/C=[C-]\C(=C\C)C1=NC=C(C)C(C2CCCC2)C1.Cc1cc2c(cn1)sc1c[c-]ccc12.[2H]/C(C(=C)C([2H])([2H])[2H])=C(\[2H])C(=[N-])c1[c-]cc2c(c1)sc1nccc(C)c12.[2H]/C=C(C(\[2H])=C(\[2H])C(=[N-])c1[c-]ccc2c1sc1nc(C([2H])([2H])[2H])ccc12)/C([2H])([2H])[2H].[2H]/C=C/[C-]=C([2H])\C(=C\[2H])C1([2H])CCCCC1.[2H]C([2H])([2H])C1=CN=CCC1.[2H]C1=C(C([2H])([2H])[2H])C([2H])C([2H])C=N1.[2H]c1[c-]c(-c2nc([2H])c(C([2H])([2H])[2H])c(C)c2[2H])c([2H])c([2H])c1C([2H])([2H])[2H].[2H]c1c(-c2[c-]cc(C)cc2C)ncc(C([2H])([2H])[2H])c1C.[2H]c1nc(-c2[c-]ccc3c2sc2nc(C([2H])([2H])[2H])ccc23)c([2H])c([2H])c1[2H].[Ir+3].[Ir+3].[Ir].[Ir]
InChIInChI=1S/C19H26N.2C18H14N2S.C17H11N2S.C15H16N.C14H14N.C12H8NS.C12H17.2C6H9N.4Ir/c1-5-16(11-10-14(2)3)19-12-18(15(4)13-20-19)17-8-6-7-9-17;1-11(2)4-7-15(19)13-5-6-14-16(10-13)21-18-17(14)12(3)8-9-20-18;1-11(2)7-10-16(19)15-6-4-5-13-14-9-8-12(3)20-18(14)21-17(13)15;1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;1-10-5-6-14(12(3)7-10)15-8-11(2)13(4)9-16-15;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;1-8-6-10-9-4-2-3-5-11(9)14-12(10)7-13-8;1-3-4-8-11(2)12-9-6-5-7-10-12;2*1-6-3-2-4-7-5-6;;;;/h5,10,13,17-18H,2,6-9,12H2,1,3-4H3;4,6-10H,1H2,2-3H3;4-5,7-10H,1H2,2-3H3;2-5,7-10H,1H3;5,7-9H,1-4H3;4-6,8-9H,1-3H3;2,4-7H,1H3;3,8,12H,1-2,5-7,9-10H2;2*4-5H,2-3H2,1H3;;;;/q-1;2*-2;5*-1;;;;;2*+3/b16-5-;7-4-;10-7-;;;;;;;;;;;/i;2D3,4D,7D;1D,2D3,3D3,7D,10D;1D3,2D,3D,7D,10D;4D3,8D;1D3,3D3,4D,5D,6D,8D,9D;;1D,2D,8D,12D;1D3,2D,3D,5D;1D3;;;;/b;m;10-7-,11-1-;;;;;3-1+,11-2-;;;;;;
InChIKeyPORNNEZPGDGSTC-FJAUODAPSA-N
XLogP38.12
TPSA171.91 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002899.13
LogP ≤ 538.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]-3,4-dihydropyridine;3-deuterio-2-(2,4-dimethylbenzene-6-id-1-yl)-4-methyl-5-(trideuteriomethyl)pyridine;1-deuterio-1-(1,3,6-trideuteriohexa-1,3,5-trien-2-yl)cyclohexane;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzothiolo[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;2,5-dideuterio-4-methyl-3-(trideuteriomethyl)-6-[2,3,5-trideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;bis(iridium);bis(iridium(3+));3-methyl-7H-[1]benzothiolo[2,3-c]pyridin-7-ide;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-3,4-dihydropyridine;3,4,6-trideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;[(2Z)-2,3,5-trideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]-3,4-dihydropyridine;3-deuterio-2-(2,4-dimethylbenzene-6-id-1-yl)-4-methyl-5-(trideuteriomethyl)pyridine;1-deuterio-1-(1,3,6-trideuteriohexa-1,3,5-trien-2-yl)cyclohexane;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzothiolo[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;2,5-dideuterio-4-methyl-3-(trideuteriomethyl)-6-[2,3,5-trideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;bis(iridium);bis(iridium(3+));3-methyl-7H-[1]benzothiolo[2,3-c]pyridin-7-ide;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-3,4-dihydropyridine;3,4,6-trideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;[(2Z)-2,3,5-trideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide?
The IUPAC name of 4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]-3,4-dihydropyridine;3-deuterio-2-(2,4-dimethylbenzene-6-id-1-yl)-4-methyl-5-(trideuteriomethyl)pyridine;1-deuterio-1-(1,3,6-trideuteriohexa-1,3,5-trien-2-yl)cyclohexane;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzothiolo[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;2,5-dideuterio-4-methyl-3-(trideuteriomethyl)-6-[2,3,5-trideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;bis(iridium);bis(iridium(3+));3-methyl-7H-[1]benzothiolo[2,3-c]pyridin-7-ide;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-3,4-dihydropyridine;3,4,6-trideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;[(2Z)-2,3,5-trideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide (CID 157208423) is 4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]-3,4-dihydropyridine;3-deuterio-2-(2,4-dimethylbenzene-6-id-1-yl)-4-methyl-5-(trideuteriomethyl)pyridine;1-deuterio-1-(1,3,6-trideuteriohexa-1,3,5-trien-2-yl)cyclohexane;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzothiolo[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;2,5-dideuterio-4-methyl-3-(trideuteriomethyl)-6-[2,3,5-trideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;bis(iridium);bis(iridium(3+));3-methyl-7H-[1]benzothiolo[2,3-c]pyridin-7-ide;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-3,4-dihydropyridine;3,4,6-trideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;[(2Z)-2,3,5-trideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide.
What is the SMILES notation for 4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]-3,4-dihydropyridine;3-deuterio-2-(2,4-dimethylbenzene-6-id-1-yl)-4-methyl-5-(trideuteriomethyl)pyridine;1-deuterio-1-(1,3,6-trideuteriohexa-1,3,5-trien-2-yl)cyclohexane;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzothiolo[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;2,5-dideuterio-4-methyl-3-(trideuteriomethyl)-6-[2,3,5-trideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;bis(iridium);bis(iridium(3+));3-methyl-7H-[1]benzothiolo[2,3-c]pyridin-7-ide;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-3,4-dihydropyridine;3,4,6-trideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;[(2Z)-2,3,5-trideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide?
The canonical SMILES for 4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]-3,4-dihydropyridine;3-deuterio-2-(2,4-dimethylbenzene-6-id-1-yl)-4-methyl-5-(trideuteriomethyl)pyridine;1-deuterio-1-(1,3,6-trideuteriohexa-1,3,5-trien-2-yl)cyclohexane;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzothiolo[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;2,5-dideuterio-4-methyl-3-(trideuteriomethyl)-6-[2,3,5-trideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;bis(iridium);bis(iridium(3+));3-methyl-7H-[1]benzothiolo[2,3-c]pyridin-7-ide;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-3,4-dihydropyridine;3,4,6-trideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;[(2Z)-2,3,5-trideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide is C=C(C)/C=[C-]\C(=C\C)C1=NC=C(C)C(C2CCCC2)C1.Cc1cc2c(cn1)sc1c[c-]ccc12.[2H]/C(C(=C)C([2H])([2H])[2H])=C(\[2H])C(=[N-])c1[c-]cc2c(c1)sc1nccc(C)c12.[2H]/C=C(C(\[2H])=C(\[2H])C(=[N-])c1[c-]ccc2c1sc1nc(C([2H])([2H])[2H])ccc12)/C([2H])([2H])[2H].[2H]/C=C/[C-]=C([2H])\C(=C\[2H])C1([2H])CCCCC1.[2H]C([2H])([2H])C1=CN=CCC1.[2H]C1=C(C([2H])([2H])[2H])C([2H])C([2H])C=N1.[2H]c1[c-]c(-c2nc([2H])c(C([2H])([2H])[2H])c(C)c2[2H])c([2H])c([2H])c1C([2H])([2H])[2H].[2H]c1c(-c2[c-]cc(C)cc2C)ncc(C([2H])([2H])[2H])c1C.[2H]c1nc(-c2[c-]ccc3c2sc2nc(C([2H])([2H])[2H])ccc23)c([2H])c([2H])c1[2H].[Ir+3].[Ir+3].[Ir].[Ir].
What is the InChIKey of 4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]-3,4-dihydropyridine;3-deuterio-2-(2,4-dimethylbenzene-6-id-1-yl)-4-methyl-5-(trideuteriomethyl)pyridine;1-deuterio-1-(1,3,6-trideuteriohexa-1,3,5-trien-2-yl)cyclohexane;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzothiolo[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;2,5-dideuterio-4-methyl-3-(trideuteriomethyl)-6-[2,3,5-trideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;bis(iridium);bis(iridium(3+));3-methyl-7H-[1]benzothiolo[2,3-c]pyridin-7-ide;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-3,4-dihydropyridine;3,4,6-trideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;[(2Z)-2,3,5-trideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide?
The InChIKey is PORNNEZPGDGSTC-FJAUODAPSA-N. The full InChI is InChI=1S/C19H26N.2C18H14N2S.C17H11N2S.C15H16N.C14H14N.C12H8NS.C12H17.2C6H9N.4Ir/c1-5-16(11-10-14(2)3)19-12-18(15(4)13-20-19)17-8-6-7-9-17;1-11(2)4-7-15(19)13-5-6-14-16(10-13)21-18-17(14)12(3)8-9-20-18;1-11(2)7-10-16(19)15-6-4-5-13-14-9-8-12(3)20-18(14)21-17(13)15;1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;1-10-5-6-14(12(3)7-10)15-8-11(2)13(4)9-16-15;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;1-8-6-10-9-4-2-3-5-11(9)14-12(10)7-13-8;1-3-4-8-11(2)12-9-6-5-7-10-12;2*1-6-3-2-4-7-5-6;;;;/h5,10,13,17-18H,2,6-9,12H2,1,3-4H3;4,6-10H,1H2,2-3H3;4-5,7-10H,1H2,2-3H3;2-5,7-10H,1H3;5,7-9H,1-4H3;4-6,8-9H,1-3H3;2,4-7H,1H3;3,8,12H,1-2,5-7,9-10H2;2*4-5H,2-3H2,1H3;;;;/q-1;2*-2;5*-1;;;;;2*+3/b16-5-;7-4-;10-7-;;;;;;;;;;;/i;2D3,4D,7D;1D,2D3,3D3,7D,10D;1D3,2D,3D,7D,10D;4D3,8D;1D3,3D3,4D,5D,6D,8D,9D;;1D,2D,8D,12D;1D3,2D,3D,5D;1D3;;;;/b;m;10-7-,11-1-;;;;;3-1+,11-2-;;;;;;.
What are the key properties of 4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]-3,4-dihydropyridine;3-deuterio-2-(2,4-dimethylbenzene-6-id-1-yl)-4-methyl-5-(trideuteriomethyl)pyridine;1-deuterio-1-(1,3,6-trideuteriohexa-1,3,5-trien-2-yl)cyclohexane;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzothiolo[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;2,5-dideuterio-4-methyl-3-(trideuteriomethyl)-6-[2,3,5-trideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;bis(iridium);bis(iridium(3+));3-methyl-7H-[1]benzothiolo[2,3-c]pyridin-7-ide;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-3,4-dihydropyridine;3,4,6-trideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;[(2Z)-2,3,5-trideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide?
4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]-3,4-dihydropyridine;3-deuterio-2-(2,4-dimethylbenzene-6-id-1-yl)-4-methyl-5-(trideuteriomethyl)pyridine;1-deuterio-1-(1,3,6-trideuteriohexa-1,3,5-trien-2-yl)cyclohexane;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzothiolo[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;2,5-dideuterio-4-methyl-3-(trideuteriomethyl)-6-[2,3,5-trideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;bis(iridium);bis(iridium(3+));3-methyl-7H-[1]benzothiolo[2,3-c]pyridin-7-ide;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-3,4-dihydropyridine;3,4,6-trideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;[(2Z)-2,3,5-trideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide has a molecular weight of 2899.13 g/mol, XLogP of 38.12, 25 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]-3,4-dihydropyridine;3-deuterio-2-(2,4-dimethylbenzene-6-id-1-yl)-4-methyl-5-(trideuteriomethyl)pyridine;1-deuterio-1-(1,3,6-trideuteriohexa-1,3,5-trien-2-yl)cyclohexane;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzothiolo[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;2,5-dideuterio-4-methyl-3-(trideuteriomethyl)-6-[2,3,5-trideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;bis(iridium);bis(iridium(3+));3-methyl-7H-[1]benzothiolo[2,3-c]pyridin-7-ide;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-3,4-dihydropyridine;3,4,6-trideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;[(2Z)-2,3,5-trideuterio-4-(trideuteriomethyl)-1-[2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-id-8-yl]penta-2,4-dienylidene]azanide is sourced from PubChem (CID 157208423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).