CID 157266267

C130H114BCl4F2N8NaO8P4Pd- — CID 157266267

IUPAC—
SMILESC.C=CC(=O)N1CCN(c2nnc(-c3ccccc3C)c3cc(-c4c(F)cccc4Cl)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nnc(Cl)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1.Cc1ccccc1O[B]O.O=[C-]OO.[H-].[Na+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H23Cl2FN4O.C21H17Cl2FN4O2.4C18H15P.C7H8BO2.CHO3.CH4.Na.Pd.H/c1-3-25(36)34-11-13-35(14-12-34)28-20-16-23(30)21(26-22(29)9-6-10-24(26)31)15-19(20)27(32-33-28)18-8-5-4-7-17(18)2;1-2-18(30)27-6-8-28(9-7-27)21-13-11-15(22)14(10-12(13)20(23)25-26-21)19-16(24)4-3-5-17(19)29;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-4-2-3-5-7(6)10-8-9;2-1-4-3;;;;/h3-10,15-16H,1,11-14H2,2H3;2-5,10-11,29H,1,6-9H2;4*1-15H;2-5,9H,1H3;3H;1H4;;;/q;;;;;;;-1;;+1;;-1
InChIKeySGMOJKHZPUDYEE-UHFFFAOYSA-N
MW2360.32 g/mol
LogP22.81
Rot. Bonds22

About CID 157266267

CID 157266267 (PubChem CID 157266267) has the molecular formula C130H114BCl4F2N8NaO8P4Pd- and a molecular weight of 2360.32 g/mol.

Molecular Properties

Compound NameCID 157266267
PubChem CID157266267
Molecular FormulaC130H114BCl4F2N8NaO8P4Pd-
Molecular Weight2360.32 g/mol
Exact Mass2356.55
IUPAC Name—
SMILESC.C=CC(=O)N1CCN(c2nnc(-c3ccccc3C)c3cc(-c4c(F)cccc4Cl)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nnc(Cl)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1.Cc1ccccc1O[B]O.O=[C-]OO.[H-].[Na+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H23Cl2FN4O.C21H17Cl2FN4O2.4C18H15P.C7H8BO2.CHO3.CH4.Na.Pd.H/c1-3-25(36)34-11-13-35(14-12-34)28-20-16-23(30)21(26-22(29)9-6-10-24(26)31)15-19(20)27(32-33-28)18-8-5-4-7-17(18)2;1-2-18(30)27-6-8-28(9-7-27)21-13-11-15(22)14(10-12(13)20(23)25-26-21)19-16(24)4-3-5-17(19)29;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-4-2-3-5-7(6)10-8-9;2-1-4-3;;;;/h3-10,15-16H,1,11-14H2,2H3;2-5,10-11,29H,1,6-9H2;4*1-15H;2-5,9H,1H3;3H;1H4;;;/q;;;;;;;-1;;+1;;-1
InChIKeySGMOJKHZPUDYEE-UHFFFAOYSA-N
XLogP22.81
TPSA194.88 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002360.32
LogP ≤ 522.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157266267?
The IUPAC name of CID 157266267 (CID 157266267) is not available.
What is the SMILES notation for CID 157266267?
The canonical SMILES for CID 157266267 is C.C=CC(=O)N1CCN(c2nnc(-c3ccccc3C)c3cc(-c4c(F)cccc4Cl)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nnc(Cl)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1.Cc1ccccc1O[B]O.O=[C-]OO.[H-].[Na+].[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 157266267?
The InChIKey is SGMOJKHZPUDYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2FN4O.C21H17Cl2FN4O2.4C18H15P.C7H8BO2.CHO3.CH4.Na.Pd.H/c1-3-25(36)34-11-13-35(14-12-34)28-20-16-23(30)21(26-22(29)9-6-10-24(26)31)15-19(20)27(32-33-28)18-8-5-4-7-17(18)2;1-2-18(30)27-6-8-28(9-7-27)21-13-11-15(22)14(10-12(13)20(23)25-26-21)19-16(24)4-3-5-17(19)29;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-4-2-3-5-7(6)10-8-9;2-1-4-3;;;;/h3-10,15-16H,1,11-14H2,2H3;2-5,10-11,29H,1,6-9H2;4*1-15H;2-5,9H,1H3;3H;1H4;;;/q;;;;;;;-1;;+1;;-1.
What are the key properties of CID 157266267?
CID 157266267 has a molecular weight of 2360.32 g/mol, XLogP of 22.81, 22 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157266267 is sourced from PubChem (CID 157266267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).