2-[10,10-bis(4-methoxyphenyl)-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl]pyridine;1,3-dipyridin-4-ylprop-1-ene-1,3-diol;2-[10,10-di(thiophen-3-yl)-3H-benzo[b][1,4]benzoxasilin-3-id-2-yl]pyridine;tetrakis(iridium);9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide;pent-2-ene-2,4-diol;pyridine-2-carboxylic acid;9,9,10-trimethyl-4-[5-(5-methyl-3-pyridinyl)-2-pyridinyl]-3H-acridin-3-ide;9,9,10-trimethyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)-3H-acridin-3-ide

C150H129Ir4N12O10S2Si2-5 — CID 162287566

IUPAC2-[10,10-bis(4-methoxyphenyl)-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl]pyridine;1,3-dipyridin-4-ylprop-1-ene-1,3-diol;2-[10,10-di(thiophen-3-yl)-3H-benzo[b][1,4]benzoxasilin-3-id-2-yl]pyridine;tetrakis(iridium);9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide;pent-2-ene-2,4-diol;pyridine-2-carboxylic acid;9,9,10-trimethyl-4-[5-(5-methyl-3-pyridinyl)-2-pyridinyl]-3H-acridin-3-ide;9,9,10-trimethyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)-3H-acridin-3-ide
SMILESCC(O)=CC(C)O.CN1c2ccccc2C(C)(C)c2cc[c-]c(-c3cc4c(cn3)CCCC4)c21.COc1ccc([Si]2(c3ccc(OC)cc3)c3ccccc3Oc3c(-c4ccccn4)[c-]ccc32)cc1.Cc1cncc(-c2ccc(-c3[c-]ccc4c3N(C)c3ccccc3C4(C)C)nc2)c1.Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.O=C(O)c1ccccn1.OC(=CC(O)c1ccncc1)c1ccncc1.[Ir].[Ir].[Ir].[Ir].[c-]1cc2c(cc1-c1ccccn1)[Si](c1ccsc1)(c1ccsc1)c1ccccc1O2
InChIInChI=1S/C31H24NO3Si.C27H24N3.C25H25N2.C25H16NOS2Si.C18H13N2.C13H12N2O2.C6H5NO2.C5H10O2.4Ir/c1-33-22-13-17-24(18-14-22)36(25-19-15-23(34-2)16-20-25)29-11-4-3-10-28(29)35-31-26(8-7-12-30(31)36)27-9-5-6-21-32-27;1-18-14-20(16-28-15-18)19-12-13-24(29-17-19)21-8-7-10-23-26(21)30(4)25-11-6-5-9-22(25)27(23,2)3;1-25(2)20-12-6-7-14-23(20)27(3)24-19(11-8-13-21(24)25)22-15-17-9-4-5-10-18(17)16-26-22;1-2-7-24-22(6-1)27-23-9-8-18(21-5-3-4-12-26-21)15-25(23)30(24,19-10-13-28-16-19)20-11-14-29-17-20;1-20-17-11-3-2-7-13(17)14-8-6-9-15(18(14)20)16-10-4-5-12-19-16;16-12(10-1-5-14-6-2-10)9-13(17)11-3-7-15-8-4-11;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;/h3-7,9-21H,1-2H3;5-7,9-17H,1-4H3;6-8,12-16H,4-5,9-10H2,1-3H3;1-7,9-17H;2-8,10-12H,1H3;1-9,12,16-17H;1-4H,(H,8,9);3-4,6-7H,1-2H3;;;;/q5*-1;;;;;;;
InChIKeyGXQDUYKXPXNILQ-UHFFFAOYSA-N
MW3148.93 g/mol
LogP28.27
Rot. Bonds17

About 2-[10,10-bis(4-methoxyphenyl)-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl]pyridine;1,3-dipyridin-4-ylprop-1-ene-1,3-diol;2-[10,10-di(thiophen-3-yl)-3H-benzo[b][1,4]benzoxasilin-3-id-2-yl]pyridine;tetrakis(iridium);9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide;pent-2-ene-2,4-diol;pyridine-2-carboxylic acid;9,9,10-trimethyl-4-[5-(5-methyl-3-pyridinyl)-2-pyridinyl]-3H-acridin-3-ide;9,9,10-trimethyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)-3H-acridin-3-ide

2-[10,10-bis(4-methoxyphenyl)-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl]pyridine;1,3-dipyridin-4-ylprop-1-ene-1,3-diol;2-[10,10-di(thiophen-3-yl)-3H-benzo[b][1,4]benzoxasilin-3-id-2-yl]pyridine;tetrakis(iridium);9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide;pent-2-ene-2,4-diol;pyridine-2-carboxylic acid;9,9,10-trimethyl-4-[5-(5-methyl-3-pyridinyl)-2-pyridinyl]-3H-acridin-3-ide;9,9,10-trimethyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)-3H-acridin-3-ide (PubChem CID 162287566) has the molecular formula C150H129Ir4N12O10S2Si2-5 and a molecular weight of 3148.93 g/mol. Its IUPAC name is 2-[10,10-bis(4-methoxyphenyl)-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl]pyridine;1,3-dipyridin-4-ylprop-1-ene-1,3-diol;2-[10,10-di(thiophen-3-yl)-3H-benzo[b][1,4]benzoxasilin-3-id-2-yl]pyridine;tetrakis(iridium);9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide;pent-2-ene-2,4-diol;pyridine-2-carboxylic acid;9,9,10-trimethyl-4-[5-(5-methyl-3-pyridinyl)-2-pyridinyl]-3H-acridin-3-ide;9,9,10-trimethyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)-3H-acridin-3-ide.

Molecular Properties

Compound Name2-[10,10-bis(4-methoxyphenyl)-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl]pyridine;1,3-dipyridin-4-ylprop-1-ene-1,3-diol;2-[10,10-di(thiophen-3-yl)-3H-benzo[b][1,4]benzoxasilin-3-id-2-yl]pyridine;tetrakis(iridium);9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide;pent-2-ene-2,4-diol;pyridine-2-carboxylic acid;9,9,10-trimethyl-4-[5-(5-methyl-3-pyridinyl)-2-pyridinyl]-3H-acridin-3-ide;9,9,10-trimethyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)-3H-acridin-3-ide
PubChem CID162287566
Molecular FormulaC150H129Ir4N12O10S2Si2-5
Molecular Weight3148.93 g/mol
Exact Mass3149.75
IUPAC Name2-[10,10-bis(4-methoxyphenyl)-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl]pyridine;1,3-dipyridin-4-ylprop-1-ene-1,3-diol;2-[10,10-di(thiophen-3-yl)-3H-benzo[b][1,4]benzoxasilin-3-id-2-yl]pyridine;tetrakis(iridium);9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide;pent-2-ene-2,4-diol;pyridine-2-carboxylic acid;9,9,10-trimethyl-4-[5-(5-methyl-3-pyridinyl)-2-pyridinyl]-3H-acridin-3-ide;9,9,10-trimethyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)-3H-acridin-3-ide
SMILESCC(O)=CC(C)O.CN1c2ccccc2C(C)(C)c2cc[c-]c(-c3cc4c(cn3)CCCC4)c21.COc1ccc([Si]2(c3ccc(OC)cc3)c3ccccc3Oc3c(-c4ccccn4)[c-]ccc32)cc1.Cc1cncc(-c2ccc(-c3[c-]ccc4c3N(C)c3ccccc3C4(C)C)nc2)c1.Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.O=C(O)c1ccccn1.OC(=CC(O)c1ccncc1)c1ccncc1.[Ir].[Ir].[Ir].[Ir].[c-]1cc2c(cc1-c1ccccn1)[Si](c1ccsc1)(c1ccsc1)c1ccccc1O2
InChIInChI=1S/C31H24NO3Si.C27H24N3.C25H25N2.C25H16NOS2Si.C18H13N2.C13H12N2O2.C6H5NO2.C5H10O2.4Ir/c1-33-22-13-17-24(18-14-22)36(25-19-15-23(34-2)16-20-25)29-11-4-3-10-28(29)35-31-26(8-7-12-30(31)36)27-9-5-6-21-32-27;1-18-14-20(16-28-15-18)19-12-13-24(29-17-19)21-8-7-10-23-26(21)30(4)25-11-6-5-9-22(25)27(23,2)3;1-25(2)20-12-6-7-14-23(20)27(3)24-19(11-8-13-21(24)25)22-15-17-9-4-5-10-18(17)16-26-22;1-2-7-24-22(6-1)27-23-9-8-18(21-5-3-4-12-26-21)15-25(23)30(24,19-10-13-28-16-19)20-11-14-29-17-20;1-20-17-11-3-2-7-13(17)14-8-6-9-15(18(14)20)16-10-4-5-12-19-16;16-12(10-1-5-14-6-2-10)9-13(17)11-3-7-15-8-4-11;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;/h3-7,9-21H,1-2H3;5-7,9-17H,1-4H3;6-8,12-16H,4-5,9-10H2,1-3H3;1-7,9-17H;2-8,10-12H,1H3;1-9,12,16-17H;1-4H,(H,8,9);3-4,6-7H,1-2H3;;;;/q5*-1;;;;;;;
InChIKeyGXQDUYKXPXNILQ-UHFFFAOYSA-N
XLogP28.27
TPSA282.56 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003148.93
LogP ≤ 528.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 2-[10,10-bis(4-methoxyphenyl)-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl]pyridine;1,3-dipyridin-4-ylprop-1-ene-1,3-diol;2-[10,10-di(thiophen-3-yl)-3H-benzo[b][1,4]benzoxasilin-3-id-2-yl]pyridine;tetrakis(iridium);9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide;pent-2-ene-2,4-diol;pyridine-2-carboxylic acid;9,9,10-trimethyl-4-[5-(5-methyl-3-pyridinyl)-2-pyridinyl]-3H-acridin-3-ide;9,9,10-trimethyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)-3H-acridin-3-ide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[10,10-bis(4-methoxyphenyl)-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl]pyridine;1,3-dipyridin-4-ylprop-1-ene-1,3-diol;2-[10,10-di(thiophen-3-yl)-3H-benzo[b][1,4]benzoxasilin-3-id-2-yl]pyridine;tetrakis(iridium);9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide;pent-2-ene-2,4-diol;pyridine-2-carboxylic acid;9,9,10-trimethyl-4-[5-(5-methyl-3-pyridinyl)-2-pyridinyl]-3H-acridin-3-ide;9,9,10-trimethyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)-3H-acridin-3-ide?
The IUPAC name of 2-[10,10-bis(4-methoxyphenyl)-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl]pyridine;1,3-dipyridin-4-ylprop-1-ene-1,3-diol;2-[10,10-di(thiophen-3-yl)-3H-benzo[b][1,4]benzoxasilin-3-id-2-yl]pyridine;tetrakis(iridium);9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide;pent-2-ene-2,4-diol;pyridine-2-carboxylic acid;9,9,10-trimethyl-4-[5-(5-methyl-3-pyridinyl)-2-pyridinyl]-3H-acridin-3-ide;9,9,10-trimethyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)-3H-acridin-3-ide (CID 162287566) is 2-[10,10-bis(4-methoxyphenyl)-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl]pyridine;1,3-dipyridin-4-ylprop-1-ene-1,3-diol;2-[10,10-di(thiophen-3-yl)-3H-benzo[b][1,4]benzoxasilin-3-id-2-yl]pyridine;tetrakis(iridium);9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide;pent-2-ene-2,4-diol;pyridine-2-carboxylic acid;9,9,10-trimethyl-4-[5-(5-methyl-3-pyridinyl)-2-pyridinyl]-3H-acridin-3-ide;9,9,10-trimethyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)-3H-acridin-3-ide.
What is the SMILES notation for 2-[10,10-bis(4-methoxyphenyl)-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl]pyridine;1,3-dipyridin-4-ylprop-1-ene-1,3-diol;2-[10,10-di(thiophen-3-yl)-3H-benzo[b][1,4]benzoxasilin-3-id-2-yl]pyridine;tetrakis(iridium);9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide;pent-2-ene-2,4-diol;pyridine-2-carboxylic acid;9,9,10-trimethyl-4-[5-(5-methyl-3-pyridinyl)-2-pyridinyl]-3H-acridin-3-ide;9,9,10-trimethyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)-3H-acridin-3-ide?
The canonical SMILES for 2-[10,10-bis(4-methoxyphenyl)-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl]pyridine;1,3-dipyridin-4-ylprop-1-ene-1,3-diol;2-[10,10-di(thiophen-3-yl)-3H-benzo[b][1,4]benzoxasilin-3-id-2-yl]pyridine;tetrakis(iridium);9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide;pent-2-ene-2,4-diol;pyridine-2-carboxylic acid;9,9,10-trimethyl-4-[5-(5-methyl-3-pyridinyl)-2-pyridinyl]-3H-acridin-3-ide;9,9,10-trimethyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)-3H-acridin-3-ide is CC(O)=CC(C)O.CN1c2ccccc2C(C)(C)c2cc[c-]c(-c3cc4c(cn3)CCCC4)c21.COc1ccc([Si]2(c3ccc(OC)cc3)c3ccccc3Oc3c(-c4ccccn4)[c-]ccc32)cc1.Cc1cncc(-c2ccc(-c3[c-]ccc4c3N(C)c3ccccc3C4(C)C)nc2)c1.Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.O=C(O)c1ccccn1.OC(=CC(O)c1ccncc1)c1ccncc1.[Ir].[Ir].[Ir].[Ir].[c-]1cc2c(cc1-c1ccccn1)[Si](c1ccsc1)(c1ccsc1)c1ccccc1O2.
What is the InChIKey of 2-[10,10-bis(4-methoxyphenyl)-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl]pyridine;1,3-dipyridin-4-ylprop-1-ene-1,3-diol;2-[10,10-di(thiophen-3-yl)-3H-benzo[b][1,4]benzoxasilin-3-id-2-yl]pyridine;tetrakis(iridium);9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide;pent-2-ene-2,4-diol;pyridine-2-carboxylic acid;9,9,10-trimethyl-4-[5-(5-methyl-3-pyridinyl)-2-pyridinyl]-3H-acridin-3-ide;9,9,10-trimethyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)-3H-acridin-3-ide?
The InChIKey is GXQDUYKXPXNILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24NO3Si.C27H24N3.C25H25N2.C25H16NOS2Si.C18H13N2.C13H12N2O2.C6H5NO2.C5H10O2.4Ir/c1-33-22-13-17-24(18-14-22)36(25-19-15-23(34-2)16-20-25)29-11-4-3-10-28(29)35-31-26(8-7-12-30(31)36)27-9-5-6-21-32-27;1-18-14-20(16-28-15-18)19-12-13-24(29-17-19)21-8-7-10-23-26(21)30(4)25-11-6-5-9-22(25)27(23,2)3;1-25(2)20-12-6-7-14-23(20)27(3)24-19(11-8-13-21(24)25)22-15-17-9-4-5-10-18(17)16-26-22;1-2-7-24-22(6-1)27-23-9-8-18(21-5-3-4-12-26-21)15-25(23)30(24,19-10-13-28-16-19)20-11-14-29-17-20;1-20-17-11-3-2-7-13(17)14-8-6-9-15(18(14)20)16-10-4-5-12-19-16;16-12(10-1-5-14-6-2-10)9-13(17)11-3-7-15-8-4-11;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;/h3-7,9-21H,1-2H3;5-7,9-17H,1-4H3;6-8,12-16H,4-5,9-10H2,1-3H3;1-7,9-17H;2-8,10-12H,1H3;1-9,12,16-17H;1-4H,(H,8,9);3-4,6-7H,1-2H3;;;;/q5*-1;;;;;;;.
What are the key properties of 2-[10,10-bis(4-methoxyphenyl)-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl]pyridine;1,3-dipyridin-4-ylprop-1-ene-1,3-diol;2-[10,10-di(thiophen-3-yl)-3H-benzo[b][1,4]benzoxasilin-3-id-2-yl]pyridine;tetrakis(iridium);9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide;pent-2-ene-2,4-diol;pyridine-2-carboxylic acid;9,9,10-trimethyl-4-[5-(5-methyl-3-pyridinyl)-2-pyridinyl]-3H-acridin-3-ide;9,9,10-trimethyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)-3H-acridin-3-ide?
2-[10,10-bis(4-methoxyphenyl)-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl]pyridine;1,3-dipyridin-4-ylprop-1-ene-1,3-diol;2-[10,10-di(thiophen-3-yl)-3H-benzo[b][1,4]benzoxasilin-3-id-2-yl]pyridine;tetrakis(iridium);9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide;pent-2-ene-2,4-diol;pyridine-2-carboxylic acid;9,9,10-trimethyl-4-[5-(5-methyl-3-pyridinyl)-2-pyridinyl]-3H-acridin-3-ide;9,9,10-trimethyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)-3H-acridin-3-ide has a molecular weight of 3148.93 g/mol, XLogP of 28.27, 17 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10,10-bis(4-methoxyphenyl)-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl]pyridine;1,3-dipyridin-4-ylprop-1-ene-1,3-diol;2-[10,10-di(thiophen-3-yl)-3H-benzo[b][1,4]benzoxasilin-3-id-2-yl]pyridine;tetrakis(iridium);9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide;pent-2-ene-2,4-diol;pyridine-2-carboxylic acid;9,9,10-trimethyl-4-[5-(5-methyl-3-pyridinyl)-2-pyridinyl]-3H-acridin-3-ide;9,9,10-trimethyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)-3H-acridin-3-ide is sourced from PubChem (CID 162287566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).