CID 162205146

C136H135BCl2F2K2N9O11P4Pd- — CID 162205146

IUPAC—
SMILESNCCN1CCCCC1.O=C(NCCN1CCCCC1)c1ccc(-c2ccc(Oc3ccc(F)cc3)cc2)nc1.O=C(NCCN1CCCCC1)c1ccc(Cl)nc1.O=C(O)c1ccc(Cl)nc1.O=[C-]OO.OB(O)c1ccc(Oc2ccc(F)cc2)cc1.[K].[K].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H26FN3O2.4C18H15P.C13H18ClN3O.C12H10BFO3.C7H16N2.C6H4ClNO2.CHO3.2K.Pd/c26-21-7-11-23(12-8-21)31-22-9-4-19(5-10-22)24-13-6-20(18-28-24)25(30)27-14-17-29-15-2-1-3-16-29;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-12-5-4-11(10-16-12)13(18)15-6-9-17-7-2-1-3-8-17;14-10-3-7-12(8-4-10)17-11-5-1-9(2-6-11)13(15)16;8-4-7-9-5-2-1-3-6-9;7-5-2-1-4(3-8-5)6(9)10;2-1-4-3;;;/h4-13,18H,1-3,14-17H2,(H,27,30);4*1-15H;4-5,10H,1-3,6-9H2,(H,15,18);1-8,15-16H;1-8H2;1-3H,(H,9,10);3H;;;/q;;;;;;;;;-1;;;
InChIKeyZAWZFTDWENKADU-UHFFFAOYSA-N
MW2499.85 g/mol
LogP22.57
Rot. Bonds30

About CID 162205146

CID 162205146 (PubChem CID 162205146) has the molecular formula C136H135BCl2F2K2N9O11P4Pd- and a molecular weight of 2499.85 g/mol.

Molecular Properties

Compound NameCID 162205146
PubChem CID162205146
Molecular FormulaC136H135BCl2F2K2N9O11P4Pd-
Molecular Weight2499.85 g/mol
Exact Mass2496.70
IUPAC Name—
SMILESNCCN1CCCCC1.O=C(NCCN1CCCCC1)c1ccc(-c2ccc(Oc3ccc(F)cc3)cc2)nc1.O=C(NCCN1CCCCC1)c1ccc(Cl)nc1.O=C(O)c1ccc(Cl)nc1.O=[C-]OO.OB(O)c1ccc(Oc2ccc(F)cc2)cc1.[K].[K].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H26FN3O2.4C18H15P.C13H18ClN3O.C12H10BFO3.C7H16N2.C6H4ClNO2.CHO3.2K.Pd/c26-21-7-11-23(12-8-21)31-22-9-4-19(5-10-22)24-13-6-20(18-28-24)25(30)27-14-17-29-15-2-1-3-16-29;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-12-5-4-11(10-16-12)13(18)15-6-9-17-7-2-1-3-8-17;14-10-3-7-12(8-4-10)17-11-5-1-9(2-6-11)13(15)16;8-4-7-9-5-2-1-3-6-9;7-5-2-1-4(3-8-5)6(9)10;2-1-4-3;;;/h4-13,18H,1-3,14-17H2,(H,27,30);4*1-15H;4-5,10H,1-3,6-9H2,(H,15,18);1-8,15-16H;1-8H2;1-3H,(H,9,10);3H;;;/q;;;;;;;;;-1;;;
InChIKeyZAWZFTDWENKADU-UHFFFAOYSA-N
XLogP22.57
TPSA275.36 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002499.85
LogP ≤ 522.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 3-[[4-[2-(6-chloro-3-pyridinyl)octoxy]benzoyl]amino]propanoate;tert-butyl 3-[(4-hydroxybenzoyl)amino]propanoate;2-chloro-5-(1-methoxyoct-1-en-2-yl)pyridine;1-(6-chloro-3-pyridinyl)heptan-1-one;2-(6-chloro-3-pyridinyl)octanal;2-(6-chloro-3-pyridinyl)octan-1-ol;[4-(trifluoromethyl)phenyl]boronic acid;3-[[4-[2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]octoxy]benzoyl]amino]propanoic acid
CID 158733451
(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[6-(5-butyl-2-pyridinyl)-2,4-dimethyl-3-pyridinyl]-N-methyl-4-oxobutanamide;butylboronic acid;6-(5-butyl-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylic acid;ethyl 6-chloro-2,4-dimethylpyridine-3-carboxylate;ethyl 6-(5-chloro-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylate;methane;palladium;tributyl-(5-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane)
CID 158284849
6-chloro-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide;6-chloropyridine-3-carboxylic acid;[4-(4-fluorophenoxy)phenyl]boronic acid;6-[4-(4-fluorophenoxy)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide;2-piperidin-1-ylethanamine
CID 158760675
2-chloro-N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide;2-chloropyridine-3-carboxylic acid;3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propan-1-amine;N-[3-[4-(2-ethoxy-4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide;4-methylphenol
CID 160766165
CID 161643094
CID 161643094

Frequently Asked Questions

What is the IUPAC name of CID 162205146?
The IUPAC name of CID 162205146 (CID 162205146) is not available.
What is the SMILES notation for CID 162205146?
The canonical SMILES for CID 162205146 is NCCN1CCCCC1.O=C(NCCN1CCCCC1)c1ccc(-c2ccc(Oc3ccc(F)cc3)cc2)nc1.O=C(NCCN1CCCCC1)c1ccc(Cl)nc1.O=C(O)c1ccc(Cl)nc1.O=[C-]OO.OB(O)c1ccc(Oc2ccc(F)cc2)cc1.[K].[K].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 162205146?
The InChIKey is ZAWZFTDWENKADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2.4C18H15P.C13H18ClN3O.C12H10BFO3.C7H16N2.C6H4ClNO2.CHO3.2K.Pd/c26-21-7-11-23(12-8-21)31-22-9-4-19(5-10-22)24-13-6-20(18-28-24)25(30)27-14-17-29-15-2-1-3-16-29;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-12-5-4-11(10-16-12)13(18)15-6-9-17-7-2-1-3-8-17;14-10-3-7-12(8-4-10)17-11-5-1-9(2-6-11)13(15)16;8-4-7-9-5-2-1-3-6-9;7-5-2-1-4(3-8-5)6(9)10;2-1-4-3;;;/h4-13,18H,1-3,14-17H2,(H,27,30);4*1-15H;4-5,10H,1-3,6-9H2,(H,15,18);1-8,15-16H;1-8H2;1-3H,(H,9,10);3H;;;/q;;;;;;;;;-1;;;.
What are the key properties of CID 162205146?
CID 162205146 has a molecular weight of 2499.85 g/mol, XLogP of 22.57, 30 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162205146 is sourced from PubChem (CID 162205146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).