CID 160604488

C105H87BBrK2N2O11P4Pd- — CID 160604488

IUPAC—
SMILESBrc1ccccn1.CC1(C)OB(c2ccc3c(c2)C(=O)OC3=O)OC1(C)C.O=C1OC(=O)c2cc(-c3ccccn3)ccc21.O=[C-]OO.[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/4C18H15P.C14H15BO5.C13H7NO3.C5H4BrN.CHO3.2K.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(2)14(3,4)20-15(19-13)8-5-6-9-10(7-8)12(17)18-11(9)16;15-12-9-5-4-8(7-10(9)13(16)17-12)11-3-1-2-6-14-11;6-5-3-1-2-4-7-5;2-1-4-3;;;/h4*1-15H;5-7H,1-4H3;1-7H;1-4H;3H;;;/q;;;;;;;-1;;;
InChIKeyAFCQRJOXYIASKV-UHFFFAOYSA-N
MW1952.08 g/mol
LogP17.76
Rot. Bonds15

About CID 160604488

CID 160604488 (PubChem CID 160604488) has the molecular formula C105H87BBrK2N2O11P4Pd- and a molecular weight of 1952.08 g/mol.

Molecular Properties

Compound NameCID 160604488
PubChem CID160604488
Molecular FormulaC105H87BBrK2N2O11P4Pd-
Molecular Weight1952.08 g/mol
Exact Mass1949.29
IUPAC Name—
SMILESBrc1ccccn1.CC1(C)OB(c2ccc3c(c2)C(=O)OC3=O)OC1(C)C.O=C1OC(=O)c2cc(-c3ccccn3)ccc21.O=[C-]OO.[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/4C18H15P.C14H15BO5.C13H7NO3.C5H4BrN.CHO3.2K.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(2)14(3,4)20-15(19-13)8-5-6-9-10(7-8)12(17)18-11(9)16;15-12-9-5-4-8(7-10(9)13(16)17-12)11-3-1-2-6-14-11;6-5-3-1-2-4-7-5;2-1-4-3;;;/h4*1-15H;5-7H,1-4H3;1-7H;1-4H;3H;;;/q;;;;;;;-1;;;
InChIKeyAFCQRJOXYIASKV-UHFFFAOYSA-N
XLogP17.76
TPSA177.51 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001952.08
LogP ≤ 517.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-Bromo-5-fluoropyridine;3-(5-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(5-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
CID 167600332
2-Bromo-3-methylpyridine;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
CID 157272981

Frequently Asked Questions

What is the IUPAC name of CID 160604488?
The IUPAC name of CID 160604488 (CID 160604488) is not available.
What is the SMILES notation for CID 160604488?
The canonical SMILES for CID 160604488 is Brc1ccccn1.CC1(C)OB(c2ccc3c(c2)C(=O)OC3=O)OC1(C)C.O=C1OC(=O)c2cc(-c3ccccn3)ccc21.O=[C-]OO.[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 160604488?
The InChIKey is AFCQRJOXYIASKV-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C14H15BO5.C13H7NO3.C5H4BrN.CHO3.2K.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(2)14(3,4)20-15(19-13)8-5-6-9-10(7-8)12(17)18-11(9)16;15-12-9-5-4-8(7-10(9)13(16)17-12)11-3-1-2-6-14-11;6-5-3-1-2-4-7-5;2-1-4-3;;;/h4*1-15H;5-7H,1-4H3;1-7H;1-4H;3H;;;/q;;;;;;;-1;;;.
What are the key properties of CID 160604488?
CID 160604488 has a molecular weight of 1952.08 g/mol, XLogP of 17.76, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160604488 is sourced from PubChem (CID 160604488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).