2,5-dibromopyridine;6-[9-[6-(diethylamino)hexyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-(diethylamino)hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium

C150H205B2Br2N9O6+2 — CID 159887160

IUPAC2,5-dibromopyridine;6-[9-[6-(diethylamino)hexyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-(diethylamino)hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium
SMILESBrc1ccc(Br)nc1.CCN(CC)CCCCCCC1(CCCCCCN(CC)CC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(-c4ccccc4)nc3)cc21.CCN(CC)CCCCCCC1(CCCCCCN(CC)CC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CC[N+](O)(CC)CCCCCCC1(CCCCCC[N+](O)(CC)CC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(-c4ccccc4)nc3)cc21
InChIInChI=1S/C50H65N3O2.C50H63N3.C45H74B2N2O4.C5H3Br2N/c1-5-52(54,6-2)35-21-11-9-19-33-50(34-20-10-12-22-36-53(55,7-3)8-4)47-37-42(40-23-15-13-16-24-40)27-30-45(47)46-31-28-43(38-48(46)50)44-29-32-49(51-39-44)41-25-17-14-18-26-41;1-5-52(6-2)35-21-11-9-19-33-50(34-20-10-12-22-36-53(7-3)8-4)47-37-42(40-23-15-13-16-24-40)27-30-45(47)46-31-28-43(38-48(46)50)44-29-32-49(51-39-44)41-25-17-14-18-26-41;1-13-48(14-2)31-23-19-17-21-29-45(30-22-18-20-24-32-49(15-3)16-4)39-33-35(46-50-41(5,6)42(7,8)51-46)25-27-37(39)38-28-26-36(34-40(38)45)47-52-43(9,10)44(11,12)53-47;6-4-1-2-5(7)8-3-4/h13-18,23-32,37-39,54-55H,5-12,19-22,33-36H2,1-4H3;13-18,23-32,37-39H,5-12,19-22,33-36H2,1-4H3;25-28,33-34H,13-24,29-32H2,1-12H3;1-3H/q+2;;;
InChIKeyJPWNDIBEXCIVPW-UHFFFAOYSA-N
MW2411.78 g/mol
LogP37.42
Rot. Bonds62

About 2,5-dibromopyridine;6-[9-[6-(diethylamino)hexyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-(diethylamino)hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium

2,5-dibromopyridine;6-[9-[6-(diethylamino)hexyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-(diethylamino)hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium (PubChem CID 159887160) has the molecular formula C150H205B2Br2N9O6+2 and a molecular weight of 2411.78 g/mol. Its IUPAC name is 2,5-dibromopyridine;6-[9-[6-(diethylamino)hexyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-(diethylamino)hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium.

Molecular Properties

Compound Name2,5-dibromopyridine;6-[9-[6-(diethylamino)hexyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-(diethylamino)hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium
PubChem CID159887160
Molecular FormulaC150H205B2Br2N9O6+2
Molecular Weight2411.78 g/mol
Exact Mass2408.46
IUPAC Name2,5-dibromopyridine;6-[9-[6-(diethylamino)hexyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-(diethylamino)hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium
SMILESBrc1ccc(Br)nc1.CCN(CC)CCCCCCC1(CCCCCCN(CC)CC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(-c4ccccc4)nc3)cc21.CCN(CC)CCCCCCC1(CCCCCCN(CC)CC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CC[N+](O)(CC)CCCCCCC1(CCCCCC[N+](O)(CC)CC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(-c4ccccc4)nc3)cc21
InChIInChI=1S/C50H65N3O2.C50H63N3.C45H74B2N2O4.C5H3Br2N/c1-5-52(54,6-2)35-21-11-9-19-33-50(34-20-10-12-22-36-53(55,7-3)8-4)47-37-42(40-23-15-13-16-24-40)27-30-45(47)46-31-28-43(38-48(46)50)44-29-32-49(51-39-44)41-25-17-14-18-26-41;1-5-52(6-2)35-21-11-9-19-33-50(34-20-10-12-22-36-53(7-3)8-4)47-37-42(40-23-15-13-16-24-40)27-30-45(47)46-31-28-43(38-48(46)50)44-29-32-49(51-39-44)41-25-17-14-18-26-41;1-13-48(14-2)31-23-19-17-21-29-45(30-22-18-20-24-32-49(15-3)16-4)39-33-35(46-50-41(5,6)42(7,8)51-46)25-27-37(39)38-28-26-36(34-40(38)45)47-52-43(9,10)44(11,12)53-47;6-4-1-2-5(7)8-3-4/h13-18,23-32,37-39,54-55H,5-12,19-22,33-36H2,1-4H3;13-18,23-32,37-39H,5-12,19-22,33-36H2,1-4H3;25-28,33-34H,13-24,29-32H2,1-12H3;1-3H/q+2;;;
InChIKeyJPWNDIBEXCIVPW-UHFFFAOYSA-N
XLogP37.42
TPSA129.01 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds62
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002411.78
LogP ≤ 537.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2,5-dibromopyridine;6-[9-[6-(diethylamino)hexyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-(diethylamino)hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium with MolForge

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Related Compounds

2,5-Dibromopyridine;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)pyridine;bis(triphenylphosphane)
CID 90966057
iridium;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-5-[1,1,3,3-tetramethyl-6-[3-[1,1,3,3-tetramethyl-6-[6-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-2H-inden-5-yl]-5-[1,1,3,3-tetramethyl-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-2H-inden-5-yl]phenyl]-2H-inden-5-yl]pyridine
CID 140838645
4-tert-butyl-2-[4-[6-[3-[6-[4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]-1,1,3,3-tetramethyl-2H-inden-5-yl]-5-[6-[4-(4-tert-butyl-2-pyridinyl)benzene-6-id-1-yl]-1,1,3,3-tetramethyl-2H-inden-5-yl]phenyl]-1,1,3,3-tetramethyl-2H-inden-5-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;iridium(3+)
CID 141674100
2-(1,1,2,2,3,3-Hexamethylinden-5-yl)-5-[2-[3-[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
CID 141674110
5-[2-[3,5-bis[2-[6-[3-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium(3+)
CID 141674116
2-(9,9-Dimethylfluoren-2-yl)-5-[2-[3-[2-[6-(9,9-dimethylfluoren-2-yl)-3-pyridinyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
CID 141693340
5-Bromo-2-[10-(4-phenylphenyl)anthracen-9-yl]pyridine;methane;2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157117466
Bis(5-bromo-2-(4-bromophenyl)pyridine);1,4-dibromobenzene;2,5-dibromopyridine;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;iridium;methane;2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-5-[7-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]-9,9-dioctylfluoren-2-yl]pyridine;bis(5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine);palladium;2-phenylpyridine;bis(2-phenylpyridine);trichloroiridium;tetrakis(triphenylphosphane)
CID 157215044
Acetic acid;1-[3-[3,5-bis[7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]phenyl]isoquinoline;1-(3-bromophenyl)isoquinoline;(3-isoquinolin-1-ylphenyl)boronic acid;palladium
CID 157242030
1,3-Dibromobenzene;20-[3-(23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-23,23-dimethyl-19-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 157265215
2,5-Dibromopyridine;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)pyridine
CID 157295601
2-Bromo-2'-tert-butyl-7'-propan-2-yl-9,9'-spirobi[fluorene];2-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]pyridine;palladium;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;tetrakis(triphenylphosphane)
CID 157308470

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromopyridine;6-[9-[6-(diethylamino)hexyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-(diethylamino)hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium?
The IUPAC name of 2,5-dibromopyridine;6-[9-[6-(diethylamino)hexyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-(diethylamino)hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium (CID 159887160) is 2,5-dibromopyridine;6-[9-[6-(diethylamino)hexyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-(diethylamino)hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium.
What is the SMILES notation for 2,5-dibromopyridine;6-[9-[6-(diethylamino)hexyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-(diethylamino)hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium?
The canonical SMILES for 2,5-dibromopyridine;6-[9-[6-(diethylamino)hexyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-(diethylamino)hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium is Brc1ccc(Br)nc1.CCN(CC)CCCCCCC1(CCCCCCN(CC)CC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(-c4ccccc4)nc3)cc21.CCN(CC)CCCCCCC1(CCCCCCN(CC)CC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CC[N+](O)(CC)CCCCCCC1(CCCCCC[N+](O)(CC)CC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(-c4ccccc4)nc3)cc21.
What is the InChIKey of 2,5-dibromopyridine;6-[9-[6-(diethylamino)hexyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-(diethylamino)hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium?
The InChIKey is JPWNDIBEXCIVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H65N3O2.C50H63N3.C45H74B2N2O4.C5H3Br2N/c1-5-52(54,6-2)35-21-11-9-19-33-50(34-20-10-12-22-36-53(55,7-3)8-4)47-37-42(40-23-15-13-16-24-40)27-30-45(47)46-31-28-43(38-48(46)50)44-29-32-49(51-39-44)41-25-17-14-18-26-41;1-5-52(6-2)35-21-11-9-19-33-50(34-20-10-12-22-36-53(7-3)8-4)47-37-42(40-23-15-13-16-24-40)27-30-45(47)46-31-28-43(38-48(46)50)44-29-32-49(51-39-44)41-25-17-14-18-26-41;1-13-48(14-2)31-23-19-17-21-29-45(30-22-18-20-24-32-49(15-3)16-4)39-33-35(46-50-41(5,6)42(7,8)51-46)25-27-37(39)38-28-26-36(34-40(38)45)47-52-43(9,10)44(11,12)53-47;6-4-1-2-5(7)8-3-4/h13-18,23-32,37-39,54-55H,5-12,19-22,33-36H2,1-4H3;13-18,23-32,37-39H,5-12,19-22,33-36H2,1-4H3;25-28,33-34H,13-24,29-32H2,1-12H3;1-3H/q+2;;;.
What are the key properties of 2,5-dibromopyridine;6-[9-[6-(diethylamino)hexyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-(diethylamino)hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium?
2,5-dibromopyridine;6-[9-[6-(diethylamino)hexyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-(diethylamino)hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium has a molecular weight of 2411.78 g/mol, XLogP of 37.42, 62 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromopyridine;6-[9-[6-(diethylamino)hexyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-(diethylamino)hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]-N,N-diethylhexan-1-amine;6-[9-[6-[diethyl(hydroxy)azaniumyl]hexyl]-2-phenyl-7-(6-phenyl-3-pyridinyl)fluoren-9-yl]hexyl-diethyl-hydroxyazanium is sourced from PubChem (CID 159887160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).