6-chloro-3-nitropyridin-2-amine;methane;3-nitro-6-pyridin-4-ylpyridin-2-amine;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-3H-pyrrolo[3,2-b]pyridine;pyridin-4-ylboronic acid;6-pyridin-4-ylpyridine-2,3-diamine

C74H79BClN15O9 — CID 158173070

IUPAC6-chloro-3-nitropyridin-2-amine;methane;3-nitro-6-pyridin-4-ylpyridin-2-amine;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-3H-pyrrolo[3,2-b]pyridine;pyridin-4-ylboronic acid;6-pyridin-4-ylpyridine-2,3-diamine
SMILESC.C.C.C.C.Nc1ccc(-c2ccncc2)nc1N.Nc1nc(-c2ccncc2)ccc1[N+](=O)[O-].Nc1nc(Cl)ccc1[N+](=O)[O-].O=Cc1ccc(OCc2ccccc2)cc1.OB(O)c1ccncc1.c1ccc(COc2ccc(C3=Nc4ccc(-c5ccncc5)nc4C3)cc2)cc1
InChIInChI=1S/C25H19N3O.C14H12O2.C10H8N4O2.C10H10N4.C5H6BNO2.C5H4ClN3O2.5CH4/c1-2-4-18(5-3-1)17-29-21-8-6-19(7-9-21)24-16-25-23(28-24)11-10-22(27-25)20-12-14-26-15-13-20;15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13;11-10-9(14(15)16)2-1-8(13-10)7-3-5-12-6-4-7;11-8-1-2-9(14-10(8)12)7-3-5-13-6-4-7;8-6(9)5-1-3-7-4-2-5;6-4-2-1-3(9(10)11)5(7)8-4;;;;;/h1-15H,16-17H2;1-10H,11H2;1-6H,(H2,11,13);1-6H,11H2,(H2,12,14);1-4,8-9H;1-2H,(H2,7,8);5*1H4
InChIKeyFXRPNOLISOAKLL-UHFFFAOYSA-N
MW1368.81 g/mol
LogP14.59
Rot. Bonds14

About 6-chloro-3-nitropyridin-2-amine;methane;3-nitro-6-pyridin-4-ylpyridin-2-amine;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-3H-pyrrolo[3,2-b]pyridine;pyridin-4-ylboronic acid;6-pyridin-4-ylpyridine-2,3-diamine

6-chloro-3-nitropyridin-2-amine;methane;3-nitro-6-pyridin-4-ylpyridin-2-amine;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-3H-pyrrolo[3,2-b]pyridine;pyridin-4-ylboronic acid;6-pyridin-4-ylpyridine-2,3-diamine (PubChem CID 158173070) has the molecular formula C74H79BClN15O9 and a molecular weight of 1368.81 g/mol. Its IUPAC name is 6-chloro-3-nitropyridin-2-amine;methane;3-nitro-6-pyridin-4-ylpyridin-2-amine;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-3H-pyrrolo[3,2-b]pyridine;pyridin-4-ylboronic acid;6-pyridin-4-ylpyridine-2,3-diamine.

Molecular Properties

Compound Name6-chloro-3-nitropyridin-2-amine;methane;3-nitro-6-pyridin-4-ylpyridin-2-amine;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-3H-pyrrolo[3,2-b]pyridine;pyridin-4-ylboronic acid;6-pyridin-4-ylpyridine-2,3-diamine
PubChem CID158173070
Molecular FormulaC74H79BClN15O9
Molecular Weight1368.81 g/mol
Exact Mass1367.60
IUPAC Name6-chloro-3-nitropyridin-2-amine;methane;3-nitro-6-pyridin-4-ylpyridin-2-amine;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-3H-pyrrolo[3,2-b]pyridine;pyridin-4-ylboronic acid;6-pyridin-4-ylpyridine-2,3-diamine
SMILESC.C.C.C.C.Nc1ccc(-c2ccncc2)nc1N.Nc1nc(-c2ccncc2)ccc1[N+](=O)[O-].Nc1nc(Cl)ccc1[N+](=O)[O-].O=Cc1ccc(OCc2ccccc2)cc1.OB(O)c1ccncc1.c1ccc(COc2ccc(C3=Nc4ccc(-c5ccncc5)nc4C3)cc2)cc1
InChIInChI=1S/C25H19N3O.C14H12O2.C10H8N4O2.C10H10N4.C5H6BNO2.C5H4ClN3O2.5CH4/c1-2-4-18(5-3-1)17-29-21-8-6-19(7-9-21)24-16-25-23(28-24)11-10-22(27-25)20-12-14-26-15-13-20;15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13;11-10-9(14(15)16)2-1-8(13-10)7-3-5-12-6-4-7;11-8-1-2-9(14-10(8)12)7-3-5-13-6-4-7;8-6(9)5-1-3-7-4-2-5;6-4-2-1-3(9(10)11)5(7)8-4;;;;;/h1-15H,16-17H2;1-10H,11H2;1-6H,(H2,11,13);1-6H,11H2,(H2,12,14);1-4,8-9H;1-2H,(H2,7,8);5*1H4
InChIKeyFXRPNOLISOAKLL-UHFFFAOYSA-N
XLogP14.59
TPSA381.83 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001368.81
LogP ≤ 514.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 6-chloro-3-nitropyridin-2-amine;methane;3-nitro-6-pyridin-4-ylpyridin-2-amine;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-3H-pyrrolo[3,2-b]pyridine;pyridin-4-ylboronic acid;6-pyridin-4-ylpyridine-2,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-nitropyridin-2-amine;methane;3-nitro-6-pyridin-4-ylpyridin-2-amine;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-3H-pyrrolo[3,2-b]pyridine;pyridin-4-ylboronic acid;6-pyridin-4-ylpyridine-2,3-diamine?
The IUPAC name of 6-chloro-3-nitropyridin-2-amine;methane;3-nitro-6-pyridin-4-ylpyridin-2-amine;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-3H-pyrrolo[3,2-b]pyridine;pyridin-4-ylboronic acid;6-pyridin-4-ylpyridine-2,3-diamine (CID 158173070) is 6-chloro-3-nitropyridin-2-amine;methane;3-nitro-6-pyridin-4-ylpyridin-2-amine;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-3H-pyrrolo[3,2-b]pyridine;pyridin-4-ylboronic acid;6-pyridin-4-ylpyridine-2,3-diamine.
What is the SMILES notation for 6-chloro-3-nitropyridin-2-amine;methane;3-nitro-6-pyridin-4-ylpyridin-2-amine;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-3H-pyrrolo[3,2-b]pyridine;pyridin-4-ylboronic acid;6-pyridin-4-ylpyridine-2,3-diamine?
The canonical SMILES for 6-chloro-3-nitropyridin-2-amine;methane;3-nitro-6-pyridin-4-ylpyridin-2-amine;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-3H-pyrrolo[3,2-b]pyridine;pyridin-4-ylboronic acid;6-pyridin-4-ylpyridine-2,3-diamine is C.C.C.C.C.Nc1ccc(-c2ccncc2)nc1N.Nc1nc(-c2ccncc2)ccc1[N+](=O)[O-].Nc1nc(Cl)ccc1[N+](=O)[O-].O=Cc1ccc(OCc2ccccc2)cc1.OB(O)c1ccncc1.c1ccc(COc2ccc(C3=Nc4ccc(-c5ccncc5)nc4C3)cc2)cc1.
What is the InChIKey of 6-chloro-3-nitropyridin-2-amine;methane;3-nitro-6-pyridin-4-ylpyridin-2-amine;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-3H-pyrrolo[3,2-b]pyridine;pyridin-4-ylboronic acid;6-pyridin-4-ylpyridine-2,3-diamine?
The InChIKey is FXRPNOLISOAKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O.C14H12O2.C10H8N4O2.C10H10N4.C5H6BNO2.C5H4ClN3O2.5CH4/c1-2-4-18(5-3-1)17-29-21-8-6-19(7-9-21)24-16-25-23(28-24)11-10-22(27-25)20-12-14-26-15-13-20;15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13;11-10-9(14(15)16)2-1-8(13-10)7-3-5-12-6-4-7;11-8-1-2-9(14-10(8)12)7-3-5-13-6-4-7;8-6(9)5-1-3-7-4-2-5;6-4-2-1-3(9(10)11)5(7)8-4;;;;;/h1-15H,16-17H2;1-10H,11H2;1-6H,(H2,11,13);1-6H,11H2,(H2,12,14);1-4,8-9H;1-2H,(H2,7,8);5*1H4.
What are the key properties of 6-chloro-3-nitropyridin-2-amine;methane;3-nitro-6-pyridin-4-ylpyridin-2-amine;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-3H-pyrrolo[3,2-b]pyridine;pyridin-4-ylboronic acid;6-pyridin-4-ylpyridine-2,3-diamine?
6-chloro-3-nitropyridin-2-amine;methane;3-nitro-6-pyridin-4-ylpyridin-2-amine;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-3H-pyrrolo[3,2-b]pyridine;pyridin-4-ylboronic acid;6-pyridin-4-ylpyridine-2,3-diamine has a molecular weight of 1368.81 g/mol, XLogP of 14.59, 14 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-nitropyridin-2-amine;methane;3-nitro-6-pyridin-4-ylpyridin-2-amine;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-5-pyridin-4-yl-3H-pyrrolo[3,2-b]pyridine;pyridin-4-ylboronic acid;6-pyridin-4-ylpyridine-2,3-diamine is sourced from PubChem (CID 158173070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).