10-[fluoro-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;10-[fluoro(12H-phenanthro[10,9-b]pyridin-12-id-11-yl)methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane;[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane;tris(palladium);bis(palladium(2+));12H-phenanthro[10,9-b]pyridin-12-id-11-yl-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane

C225H141F2N18O5Pd5Si3-9 — CID 157386338

About 10-[fluoro-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;10-[fluoro(12H-phenanthro[10,9-b]pyridin-12-id-11-yl)methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane;[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane;tris(palladium);bis(palladium(2+));12H-phenanthro[10,9-b]pyridin-12-id-11-yl-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane

10-[fluoro-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;10-[fluoro(12H-phenanthro[10,9-b]pyridin-12-id-11-yl)methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane;[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane;tris(palladium);bis(palladium(2+));12H-phenanthro[10,9-b]pyridin-12-id-11-yl-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane (PubChem CID 157386338) has the molecular formula C225H141F2N18O5Pd5Si3-9 and a molecular weight of 3831.08 g/mol. Its IUPAC name is 10-[fluoro-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;10-[fluoro(12H-phenanthro[10,9-b]pyridin-12-id-11-yl)methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane;[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane;tris(palladium);bis(palladium(2+));12H-phenanthro[10,9-b]pyridin-12-id-11-yl-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane.

Molecular Properties

• Compound Name: 10-[fluoro-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;10-[fluoro(12H-phenanthro[10,9-b]pyridin-12-id-11-yl)methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane;[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane;tris(palladium);bis(palladium(2+));12H-phenanthro[10,9-b]pyridin-12-id-11-yl-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane
• PubChem CID: 157386338
• Molecular Formula: C225H141F2N18O5Pd5Si3-9
• Molecular Weight: 3831.08 g/mol
• Exact Mass: 3825.58
• IUPAC Name: 10-[fluoro-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;10-[fluoro(12H-phenanthro[10,9-b]pyridin-12-id-11-yl)methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane;[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane;tris(palladium);bis(palladium(2+));12H-phenanthro[10,9-b]pyridin-12-id-11-yl-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane
• SMILES: CN1C=CN(c2[c-]c([Si](c3[c-]c4c(cc3)c3ccc5oc6ccccc6c5c3n4-c3ccccn3)(c3ccccc3)c3ccccc3)ccc2)[CH-]1.CN1[CH-]N(c2[c-]c(C(F)c3[c-]c4c(cc3)c3ccc5oc6ccccc6c5c3n4-c3ccccn3)ccc2)c2ccccc21.CN1[CH-]N(c2[c-]c([Si](c3[c-]c4c(cc3)c3ccc5oc6ccccc6c5c3n4-c3ccccn3)(c3ccccc3)c3ccccc3)ccc2)c2ccccc21.FC(c1[c-]c2c(cc1)c1ccccc1c1cccnc21)c1[c-]c2c(cc1)c1ccc3oc4ccccc4c3c1n2-c1ccccn1.[Pd+2].[Pd+2].[Pd].[Pd].[Pd].[c-]1c([Si](c2[c-]c3c(cc2)c2ccc4oc5ccccc5c4c2n3-c2ccccn2)(c2ccccc2)c2ccccc2)ccc2c1c1ncccc1c1ccccc21
• InChI: InChI=1S/C52H31N3OSi.C49H33N4OSi.C45H31N4OSi.C41H22FN3O.C38H24FN4O.5Pd/c1-3-14-34(15-4-1)57(35-16-5-2-6-17-35,36-24-26-40-38-18-7-8-19-39(38)42-21-13-31-54-51(42)45(40)32-36)37-25-27-41-43-28-29-48-50(44-20-9-10-22-47(44)56-48)52(43)55(46(41)33-37)49-23-11-12-30-53-49;1-51-33-52(43-23-10-9-22-42(43)51)34-15-14-20-37(31-34)55(35-16-4-2-5-17-35,36-18-6-3-7-19-36)38-26-27-39-40-28-29-46-48(41-21-8-11-24-45(41)54-46)49(40)53(44(39)32-38)47-25-12-13-30-50-47;1-47-27-28-48(31-47)32-13-12-18-35(29-32)51(33-14-4-2-5-15-33,34-16-6-3-7-17-34)36-22-23-37-38-24-25-42-44(39-19-8-9-20-41(39)50-42)45(38)49(40(37)30-36)43-21-10-11-26-46-43;42-39(24-14-16-28-26-8-1-2-9-27(26)30-11-7-21-44-40(30)33(28)22-24)25-15-17-29-31-18-19-36-38(32-10-3-4-12-35(32)46-36)41(31)45(34(29)23-25)37-13-5-6-20-43-37;1-41-23-42(31-13-4-3-12-30(31)41)26-10-8-9-24(21-26)37(39)25-16-17-27-28-18-19-34-36(29-11-2-5-14-33(29)44-34)38(28)43(32(27)22-25)35-15-6-7-20-40-35;;;;;/h1-31H;2-30,33H,1H3;2-28,31H,1H3;1-21,39H;2-20,23,37H,1H3;;;;;/q-2;2*-3;-2;-3;;;;2*+2
• InChIKey: YORIIIFXOQDETR-UHFFFAOYSA-N
• XLogP: 46.10
• TPSA: 200.02 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 258
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3831.08
LogP ≤ 5	46.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[fluoro-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;10-[fluoro(12H-phenanthro[10,9-b]pyridin-12-id-11-yl)methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane;[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane;tris(palladium);bis(palladium(2+));12H-phenanthro[10,9-b]pyridin-12-id-11-yl-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane?

The IUPAC name of 10-[fluoro-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;10-[fluoro(12H-phenanthro[10,9-b]pyridin-12-id-11-yl)methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane;[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane;tris(palladium);bis(palladium(2+));12H-phenanthro[10,9-b]pyridin-12-id-11-yl-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane (CID 157386338) is 10-[fluoro-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;10-[fluoro(12H-phenanthro[10,9-b]pyridin-12-id-11-yl)methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane;[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane;tris(palladium);bis(palladium(2+));12H-phenanthro[10,9-b]pyridin-12-id-11-yl-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane.

What is the SMILES notation for 10-[fluoro-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;10-[fluoro(12H-phenanthro[10,9-b]pyridin-12-id-11-yl)methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane;[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane;tris(palladium);bis(palladium(2+));12H-phenanthro[10,9-b]pyridin-12-id-11-yl-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane?

The canonical SMILES for 10-[fluoro-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;10-[fluoro(12H-phenanthro[10,9-b]pyridin-12-id-11-yl)methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane;[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane;tris(palladium);bis(palladium(2+));12H-phenanthro[10,9-b]pyridin-12-id-11-yl-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane is CN1C=CN(c2[c-]c([Si](c3[c-]c4c(cc3)c3ccc5oc6ccccc6c5c3n4-c3ccccn3)(c3ccccc3)c3ccccc3)ccc2)[CH-]1.CN1[CH-]N(c2[c-]c(C(F)c3[c-]c4c(cc3)c3ccc5oc6ccccc6c5c3n4-c3ccccn3)ccc2)c2ccccc21.CN1[CH-]N(c2[c-]c([Si](c3[c-]c4c(cc3)c3ccc5oc6ccccc6c5c3n4-c3ccccn3)(c3ccccc3)c3ccccc3)ccc2)c2ccccc21.FC(c1[c-]c2c(cc1)c1ccccc1c1cccnc21)c1[c-]c2c(cc1)c1ccc3oc4ccccc4c3c1n2-c1ccccn1.[Pd+2].[Pd+2].[Pd].[Pd].[Pd].[c-]1c([Si](c2[c-]c3c(cc2)c2ccc4oc5ccccc5c4c2n3-c2ccccn2)(c2ccccc2)c2ccccc2)ccc2c1c1ncccc1c1ccccc21.

What is the InChIKey of 10-[fluoro-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;10-[fluoro(12H-phenanthro[10,9-b]pyridin-12-id-11-yl)methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane;[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane;tris(palladium);bis(palladium(2+));12H-phenanthro[10,9-b]pyridin-12-id-11-yl-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane?

The InChIKey is YORIIIFXOQDETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3OSi.C49H33N4OSi.C45H31N4OSi.C41H22FN3O.C38H24FN4O.5Pd/c1-3-14-34(15-4-1)57(35-16-5-2-6-17-35,36-24-26-40-38-18-7-8-19-39(38)42-21-13-31-54-51(42)45(40)32-36)37-25-27-41-43-28-29-48-50(44-20-9-10-22-47(44)56-48)52(43)55(46(41)33-37)49-23-11-12-30-53-49;1-51-33-52(43-23-10-9-22-42(43)51)34-15-14-20-37(31-34)55(35-16-4-2-5-17-35,36-18-6-3-7-19-36)38-26-27-39-40-28-29-46-48(41-21-8-11-24-45(41)54-46)49(40)53(44(39)32-38)47-25-12-13-30-50-47;1-47-27-28-48(31-47)32-13-12-18-35(29-32)51(33-14-4-2-5-15-33,34-16-6-3-7-17-34)36-22-23-37-38-24-25-42-44(39-19-8-9-20-41(39)50-42)45(38)49(40(37)30-36)43-21-10-11-26-46-43;42-39(24-14-16-28-26-8-1-2-9-27(26)30-11-7-21-44-40(30)33(28)22-24)25-15-17-29-31-18-19-36-38(32-10-3-4-12-35(32)46-36)41(31)45(34(29)23-25)37-13-5-6-20-43-37;1-41-23-42(31-13-4-3-12-30(31)41)26-10-8-9-24(21-26)37(39)25-16-17-27-28-18-19-34-36(29-11-2-5-14-33(29)44-34)38(28)43(32(27)22-25)35-15-6-7-20-40-35;;;;;/h1-31H;2-30,33H,1H3;2-28,31H,1H3;1-21,39H;2-20,23,37H,1H3;;;;;/q-2;2*-3;-2;-3;;;;2*+2.

What are the key properties of 10-[fluoro-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;10-[fluoro(12H-phenanthro[10,9-b]pyridin-12-id-11-yl)methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane;[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane;tris(palladium);bis(palladium(2+));12H-phenanthro[10,9-b]pyridin-12-id-11-yl-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane?

10-[fluoro-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;10-[fluoro(12H-phenanthro[10,9-b]pyridin-12-id-11-yl)methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane;[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane;tris(palladium);bis(palladium(2+));12H-phenanthro[10,9-b]pyridin-12-id-11-yl-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane has a molecular weight of 3831.08 g/mol, XLogP of 46.10, 24 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[fluoro-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;10-[fluoro(12H-phenanthro[10,9-b]pyridin-12-id-11-yl)methyl]-12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-ide;[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane;[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane;tris(palladium);bis(palladium(2+));12H-phenanthro[10,9-b]pyridin-12-id-11-yl-diphenyl-(12-pyridin-2-yl-11H-[1]benzofuro[3,2-a]carbazol-11-id-10-yl)silane is sourced from PubChem (CID 157386338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).