CID 159813883

C131H123BClIN9O4P4Pd — CID 159813883

IUPAC—
SMILESCC(C)(C)OC(=O)n1cc(I)c2cccnc21.CC1(C)O[B]OC1(C)C.CCN(CC)CC.Clc1ccnc2nc(-c3ccccc3)ccc12.[Pd].c1ccc(-c2cc(-c3c[nH]c4ncccc34)c3cccnc3n2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H14N4.4C18H15P.C14H9ClN2.C12H13IN2O2.C6H12BO2.C6H15N.Pd/c1-2-6-14(7-3-1)19-12-17(15-8-4-11-23-21(15)25-19)18-13-24-20-16(18)9-5-10-22-20;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-12-8-9-16-14-11(12)6-7-13(17-14)10-4-2-1-3-5-10;1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15;1-5(2)6(3,4)9-7-8-5;1-4-7(5-2)6-3;/h1-13H,(H,22,24);4*1-15H;1-9H;4-7H,1-3H3;1-4H3;4-6H2,1-3H3;
InChIKeyLZNFURMRFUIHMK-UHFFFAOYSA-N
MW2290.97 g/mol
LogP28.46
Rot. Bonds18

About CID 159813883

CID 159813883 (PubChem CID 159813883) has the molecular formula C131H123BClIN9O4P4Pd and a molecular weight of 2290.97 g/mol.

Molecular Properties

Compound NameCID 159813883
PubChem CID159813883
Molecular FormulaC131H123BClIN9O4P4Pd
Molecular Weight2290.97 g/mol
Exact Mass2288.65
IUPAC Name—
SMILESCC(C)(C)OC(=O)n1cc(I)c2cccnc21.CC1(C)O[B]OC1(C)C.CCN(CC)CC.Clc1ccnc2nc(-c3ccccc3)ccc12.[Pd].c1ccc(-c2cc(-c3c[nH]c4ncccc34)c3cccnc3n2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H14N4.4C18H15P.C14H9ClN2.C12H13IN2O2.C6H12BO2.C6H15N.Pd/c1-2-6-14(7-3-1)19-12-17(15-8-4-11-23-21(15)25-19)18-13-24-20-16(18)9-5-10-22-20;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-12-8-9-16-14-11(12)6-7-13(17-14)10-4-2-1-3-5-10;1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15;1-5(2)6(3,4)9-7-8-5;1-4-7(5-2)6-3;/h1-13H,(H,22,24);4*1-15H;1-9H;4-7H,1-3H3;1-4H3;4-6H2,1-3H3;
InChIKeyLZNFURMRFUIHMK-UHFFFAOYSA-N
XLogP28.46
TPSA146.06 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002290.97
LogP ≤ 528.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159813883?
The IUPAC name of CID 159813883 (CID 159813883) is not available.
What is the SMILES notation for CID 159813883?
The canonical SMILES for CID 159813883 is CC(C)(C)OC(=O)n1cc(I)c2cccnc21.CC1(C)O[B]OC1(C)C.CCN(CC)CC.Clc1ccnc2nc(-c3ccccc3)ccc12.[Pd].c1ccc(-c2cc(-c3c[nH]c4ncccc34)c3cccnc3n2)cc1.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 159813883?
The InChIKey is LZNFURMRFUIHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4.4C18H15P.C14H9ClN2.C12H13IN2O2.C6H12BO2.C6H15N.Pd/c1-2-6-14(7-3-1)19-12-17(15-8-4-11-23-21(15)25-19)18-13-24-20-16(18)9-5-10-22-20;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-12-8-9-16-14-11(12)6-7-13(17-14)10-4-2-1-3-5-10;1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15;1-5(2)6(3,4)9-7-8-5;1-4-7(5-2)6-3;/h1-13H,(H,22,24);4*1-15H;1-9H;4-7H,1-3H3;1-4H3;4-6H2,1-3H3;.
What are the key properties of CID 159813883?
CID 159813883 has a molecular weight of 2290.97 g/mol, XLogP of 28.46, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159813883 is sourced from PubChem (CID 159813883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).