[1-[3-(N-[3-[difluoro(pyridin-2-yl)methyl]benzene-2-id-1-yl]-2,6-diphenylanilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-[3-[(4-methyl-2-pyridinyl)oxy]benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-yloxybenzene-2-id-1-yl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-(2,6-diphenyl-N-[3-(9-pyridin-2-ylfluoren-9-yl)benzene-2-id-1-yl]anilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum

C187H130B2F2N14O2Pt4-8 — CID 163852619

IUPAC[1-[3-(N-[3-[difluoro(pyridin-2-yl)methyl]benzene-2-id-1-yl]-2,6-diphenylanilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-[3-[(4-methyl-2-pyridinyl)oxy]benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-yloxybenzene-2-id-1-yl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-(2,6-diphenyl-N-[3-(9-pyridin-2-ylfluoren-9-yl)benzene-2-id-1-yl]anilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum
SMILESCc1ccnc(Oc2[c-]c(B(c3[c-]c(-n4c(=[Pt])n(C)c5ccccc54)ccc3)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2)c1.Cn1c(=[Pt])n(-c2[c-]c(B(c3[c-]c(Oc4ccccn4)ccc3)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2)c2ccccc21.Cn1c(=[Pt])n(-c2[c-]c(N(c3[c-]c(C(F)(F)c4ccccn4)ccc3)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2)c2ccccc21.Cn1c(=[Pt])n(-c2[c-]c(N(c3[c-]c(C4(c5ccccn5)c5ccccc5-c5ccccc54)ccc3)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2)c2ccccc21
InChIInChI=1S/C56H38N4.C44H32BN3O.C44H30F2N4.C43H30BN3O.4Pt/c1-58-39-59(53-34-13-12-33-52(53)58)43-24-17-26-45(38-43)60(55-46(40-19-4-2-5-20-40)29-18-30-47(55)41-21-6-3-7-22-41)44-25-16-23-42(37-44)56(54-35-14-15-36-57-54)50-31-10-8-27-48(50)49-28-9-11-32-51(49)56;1-32-26-27-46-43(28-32)49-38-21-12-19-36(30-38)45(35-18-11-20-37(29-35)48-31-47(2)41-24-9-10-25-42(41)48)44-39(33-14-5-3-6-15-33)22-13-23-40(44)34-16-7-4-8-17-34;1-48-31-49(41-26-9-8-25-40(41)48)35-20-13-22-37(30-35)50(36-21-12-19-34(29-36)44(45,46)42-27-10-11-28-47-42)43-38(32-15-4-2-5-16-32)23-14-24-39(43)33-17-6-3-7-18-33;1-46-31-47(41-26-9-8-25-40(41)46)36-21-12-19-34(29-36)44(35-20-13-22-37(30-35)48-42-27-10-11-28-45-42)43-38(32-15-4-2-5-16-32)23-14-24-39(43)33-17-6-3-7-18-33;;;;/h2-36H,1H3;3-28H,1-2H3;2-28H,1H3;2-28H,1H3;;;;/q4*-2;;;;
InChIKeyAGMAVUFDYAVNAM-UHFFFAOYSA-N
MW3445.12 g/mol
LogP39.88
Rot. Bonds32

About [1-[3-(N-[3-[difluoro(pyridin-2-yl)methyl]benzene-2-id-1-yl]-2,6-diphenylanilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-[3-[(4-methyl-2-pyridinyl)oxy]benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-yloxybenzene-2-id-1-yl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-(2,6-diphenyl-N-[3-(9-pyridin-2-ylfluoren-9-yl)benzene-2-id-1-yl]anilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum

[1-[3-(N-[3-[difluoro(pyridin-2-yl)methyl]benzene-2-id-1-yl]-2,6-diphenylanilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-[3-[(4-methyl-2-pyridinyl)oxy]benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-yloxybenzene-2-id-1-yl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-(2,6-diphenyl-N-[3-(9-pyridin-2-ylfluoren-9-yl)benzene-2-id-1-yl]anilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum (PubChem CID 163852619) has the molecular formula C187H130B2F2N14O2Pt4-8 and a molecular weight of 3445.12 g/mol. Its IUPAC name is [1-[3-(N-[3-[difluoro(pyridin-2-yl)methyl]benzene-2-id-1-yl]-2,6-diphenylanilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-[3-[(4-methyl-2-pyridinyl)oxy]benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-yloxybenzene-2-id-1-yl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-(2,6-diphenyl-N-[3-(9-pyridin-2-ylfluoren-9-yl)benzene-2-id-1-yl]anilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum.

Molecular Properties

Compound Name[1-[3-(N-[3-[difluoro(pyridin-2-yl)methyl]benzene-2-id-1-yl]-2,6-diphenylanilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-[3-[(4-methyl-2-pyridinyl)oxy]benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-yloxybenzene-2-id-1-yl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-(2,6-diphenyl-N-[3-(9-pyridin-2-ylfluoren-9-yl)benzene-2-id-1-yl]anilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum
PubChem CID163852619
Molecular FormulaC187H130B2F2N14O2Pt4-8
Molecular Weight3445.12 g/mol
Exact Mass3442.93
IUPAC Name[1-[3-(N-[3-[difluoro(pyridin-2-yl)methyl]benzene-2-id-1-yl]-2,6-diphenylanilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-[3-[(4-methyl-2-pyridinyl)oxy]benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-yloxybenzene-2-id-1-yl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-(2,6-diphenyl-N-[3-(9-pyridin-2-ylfluoren-9-yl)benzene-2-id-1-yl]anilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum
SMILESCc1ccnc(Oc2[c-]c(B(c3[c-]c(-n4c(=[Pt])n(C)c5ccccc54)ccc3)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2)c1.Cn1c(=[Pt])n(-c2[c-]c(B(c3[c-]c(Oc4ccccn4)ccc3)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2)c2ccccc21.Cn1c(=[Pt])n(-c2[c-]c(N(c3[c-]c(C(F)(F)c4ccccn4)ccc3)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2)c2ccccc21.Cn1c(=[Pt])n(-c2[c-]c(N(c3[c-]c(C4(c5ccccn5)c5ccccc5-c5ccccc54)ccc3)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2)c2ccccc21
InChIInChI=1S/C56H38N4.C44H32BN3O.C44H30F2N4.C43H30BN3O.4Pt/c1-58-39-59(53-34-13-12-33-52(53)58)43-24-17-26-45(38-43)60(55-46(40-19-4-2-5-20-40)29-18-30-47(55)41-21-6-3-7-22-41)44-25-16-23-42(37-44)56(54-35-14-15-36-57-54)50-31-10-8-27-48(50)49-28-9-11-32-51(49)56;1-32-26-27-46-43(28-32)49-38-21-12-19-36(30-38)45(35-18-11-20-37(29-35)48-31-47(2)41-24-9-10-25-42(41)48)44-39(33-14-5-3-6-15-33)22-13-23-40(44)34-16-7-4-8-17-34;1-48-31-49(41-26-9-8-25-40(41)48)35-20-13-22-37(30-35)50(36-21-12-19-34(29-36)44(45,46)42-27-10-11-28-47-42)43-38(32-15-4-2-5-16-32)23-14-24-39(43)33-17-6-3-7-18-33;1-46-31-47(41-26-9-8-25-40(41)46)36-21-12-19-34(29-36)44(35-20-13-22-37(30-35)48-42-27-10-11-28-45-42)43-38(32-15-4-2-5-16-32)23-14-24-39(43)33-17-6-3-7-18-33;;;;/h2-36H,1H3;3-28H,1-2H3;2-28H,1H3;2-28H,1H3;;;;/q4*-2;;;;
InChIKeyAGMAVUFDYAVNAM-UHFFFAOYSA-N
XLogP39.88
TPSA115.94 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms211
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003445.12
LogP ≤ 539.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [1-[3-(N-[3-[difluoro(pyridin-2-yl)methyl]benzene-2-id-1-yl]-2,6-diphenylanilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-[3-[(4-methyl-2-pyridinyl)oxy]benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-yloxybenzene-2-id-1-yl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-(2,6-diphenyl-N-[3-(9-pyridin-2-ylfluoren-9-yl)benzene-2-id-1-yl]anilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(N-[3-[difluoro(pyridin-2-yl)methyl]benzene-2-id-1-yl]-2,6-diphenylanilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-[3-[(4-methyl-2-pyridinyl)oxy]benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-yloxybenzene-2-id-1-yl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-(2,6-diphenyl-N-[3-(9-pyridin-2-ylfluoren-9-yl)benzene-2-id-1-yl]anilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum?
The IUPAC name of [1-[3-(N-[3-[difluoro(pyridin-2-yl)methyl]benzene-2-id-1-yl]-2,6-diphenylanilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-[3-[(4-methyl-2-pyridinyl)oxy]benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-yloxybenzene-2-id-1-yl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-(2,6-diphenyl-N-[3-(9-pyridin-2-ylfluoren-9-yl)benzene-2-id-1-yl]anilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum (CID 163852619) is [1-[3-(N-[3-[difluoro(pyridin-2-yl)methyl]benzene-2-id-1-yl]-2,6-diphenylanilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-[3-[(4-methyl-2-pyridinyl)oxy]benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-yloxybenzene-2-id-1-yl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-(2,6-diphenyl-N-[3-(9-pyridin-2-ylfluoren-9-yl)benzene-2-id-1-yl]anilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum.
What is the SMILES notation for [1-[3-(N-[3-[difluoro(pyridin-2-yl)methyl]benzene-2-id-1-yl]-2,6-diphenylanilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-[3-[(4-methyl-2-pyridinyl)oxy]benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-yloxybenzene-2-id-1-yl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-(2,6-diphenyl-N-[3-(9-pyridin-2-ylfluoren-9-yl)benzene-2-id-1-yl]anilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum?
The canonical SMILES for [1-[3-(N-[3-[difluoro(pyridin-2-yl)methyl]benzene-2-id-1-yl]-2,6-diphenylanilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-[3-[(4-methyl-2-pyridinyl)oxy]benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-yloxybenzene-2-id-1-yl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-(2,6-diphenyl-N-[3-(9-pyridin-2-ylfluoren-9-yl)benzene-2-id-1-yl]anilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum is Cc1ccnc(Oc2[c-]c(B(c3[c-]c(-n4c(=[Pt])n(C)c5ccccc54)ccc3)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2)c1.Cn1c(=[Pt])n(-c2[c-]c(B(c3[c-]c(Oc4ccccn4)ccc3)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2)c2ccccc21.Cn1c(=[Pt])n(-c2[c-]c(N(c3[c-]c(C(F)(F)c4ccccn4)ccc3)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2)c2ccccc21.Cn1c(=[Pt])n(-c2[c-]c(N(c3[c-]c(C4(c5ccccn5)c5ccccc5-c5ccccc54)ccc3)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2)c2ccccc21.
What is the InChIKey of [1-[3-(N-[3-[difluoro(pyridin-2-yl)methyl]benzene-2-id-1-yl]-2,6-diphenylanilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-[3-[(4-methyl-2-pyridinyl)oxy]benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-yloxybenzene-2-id-1-yl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-(2,6-diphenyl-N-[3-(9-pyridin-2-ylfluoren-9-yl)benzene-2-id-1-yl]anilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum?
The InChIKey is AGMAVUFDYAVNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N4.C44H32BN3O.C44H30F2N4.C43H30BN3O.4Pt/c1-58-39-59(53-34-13-12-33-52(53)58)43-24-17-26-45(38-43)60(55-46(40-19-4-2-5-20-40)29-18-30-47(55)41-21-6-3-7-22-41)44-25-16-23-42(37-44)56(54-35-14-15-36-57-54)50-31-10-8-27-48(50)49-28-9-11-32-51(49)56;1-32-26-27-46-43(28-32)49-38-21-12-19-36(30-38)45(35-18-11-20-37(29-35)48-31-47(2)41-24-9-10-25-42(41)48)44-39(33-14-5-3-6-15-33)22-13-23-40(44)34-16-7-4-8-17-34;1-48-31-49(41-26-9-8-25-40(41)48)35-20-13-22-37(30-35)50(36-21-12-19-34(29-36)44(45,46)42-27-10-11-28-47-42)43-38(32-15-4-2-5-16-32)23-14-24-39(43)33-17-6-3-7-18-33;1-46-31-47(41-26-9-8-25-40(41)46)36-21-12-19-34(29-36)44(35-20-13-22-37(30-35)48-42-27-10-11-28-45-42)43-38(32-15-4-2-5-16-32)23-14-24-39(43)33-17-6-3-7-18-33;;;;/h2-36H,1H3;3-28H,1-2H3;2-28H,1H3;2-28H,1H3;;;;/q4*-2;;;;.
What are the key properties of [1-[3-(N-[3-[difluoro(pyridin-2-yl)methyl]benzene-2-id-1-yl]-2,6-diphenylanilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-[3-[(4-methyl-2-pyridinyl)oxy]benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-yloxybenzene-2-id-1-yl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-(2,6-diphenyl-N-[3-(9-pyridin-2-ylfluoren-9-yl)benzene-2-id-1-yl]anilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum?
[1-[3-(N-[3-[difluoro(pyridin-2-yl)methyl]benzene-2-id-1-yl]-2,6-diphenylanilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-[3-[(4-methyl-2-pyridinyl)oxy]benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-yloxybenzene-2-id-1-yl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-(2,6-diphenyl-N-[3-(9-pyridin-2-ylfluoren-9-yl)benzene-2-id-1-yl]anilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum has a molecular weight of 3445.12 g/mol, XLogP of 39.88, 32 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(N-[3-[difluoro(pyridin-2-yl)methyl]benzene-2-id-1-yl]-2,6-diphenylanilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-[3-[(4-methyl-2-pyridinyl)oxy]benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-yloxybenzene-2-id-1-yl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum;[1-[3-(2,6-diphenyl-N-[3-(9-pyridin-2-ylfluoren-9-yl)benzene-2-id-1-yl]anilino)benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum is sourced from PubChem (CID 163852619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).