CID 159018806

C89H83BCl2IN6Na2O11P2PdS2- — CID 159018806

IUPAC—
SMILESC.C.CN(C)c1ccc(-c2cnc3c(c2)c(-c2ccoc2)cn3SOOc2ccccc2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(I)cn3SOOc2ccccc2)cc1.Cl[Pd]Cl.O=[C-]OO.OB(O)c1ccoc1.[Na].[Na].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H21N3O3S.C21H18IN3O2S.2C18H15P.C4H5BO3.CHO3.2CH4.2ClH.2Na.Pd/c1-27(2)21-10-8-18(9-11-21)20-14-23-24(19-12-13-29-17-19)16-28(25(23)26-15-20)32-31-30-22-6-4-3-5-7-22;1-24(2)17-10-8-15(9-11-17)16-12-19-20(22)14-25(21(19)23-13-16)28-27-26-18-6-4-3-5-7-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6-5(7)4-1-2-8-3-4;2-1-4-3;;;;;;;/h3-17H,1-2H3;3-14H,1-2H3;2*1-15H;1-3,6-7H;3H;2*1H4;2*1H;;;/q;;;;;-1;;;;;;;+2/p-2
InChIKeyPUTDQWHPEIRANT-UHFFFAOYSA-L
MW1899.78 g/mol
LogP19.53
Rot. Bonds21

About CID 159018806

CID 159018806 (PubChem CID 159018806) has the molecular formula C89H83BCl2IN6Na2O11P2PdS2- and a molecular weight of 1899.78 g/mol.

Molecular Properties

Compound NameCID 159018806
PubChem CID159018806
Molecular FormulaC89H83BCl2IN6Na2O11P2PdS2-
Molecular Weight1899.78 g/mol
Exact Mass1897.24
IUPAC Name—
SMILESC.C.CN(C)c1ccc(-c2cnc3c(c2)c(-c2ccoc2)cn3SOOc2ccccc2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(I)cn3SOOc2ccccc2)cc1.Cl[Pd]Cl.O=[C-]OO.OB(O)c1ccoc1.[Na].[Na].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H21N3O3S.C21H18IN3O2S.2C18H15P.C4H5BO3.CHO3.2CH4.2ClH.2Na.Pd/c1-27(2)21-10-8-18(9-11-21)20-14-23-24(19-12-13-29-17-19)16-28(25(23)26-15-20)32-31-30-22-6-4-3-5-7-22;1-24(2)17-10-8-15(9-11-17)16-12-19-20(22)14-25(21(19)23-13-16)28-27-26-18-6-4-3-5-7-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6-5(7)4-1-2-8-3-4;2-1-4-3;;;;;;;/h3-17H,1-2H3;3-14H,1-2H3;2*1-15H;1-3,6-7H;3H;2*1H4;2*1H;;;/q;;;;;-1;;;;;;;+2/p-2
InChIKeyPUTDQWHPEIRANT-UHFFFAOYSA-L
XLogP19.53
TPSA192.31 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001899.78
LogP ≤ 519.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 159018806?
The IUPAC name of CID 159018806 (CID 159018806) is not available.
What is the SMILES notation for CID 159018806?
The canonical SMILES for CID 159018806 is C.C.CN(C)c1ccc(-c2cnc3c(c2)c(-c2ccoc2)cn3SOOc2ccccc2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(I)cn3SOOc2ccccc2)cc1.Cl[Pd]Cl.O=[C-]OO.OB(O)c1ccoc1.[Na].[Na].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 159018806?
The InChIKey is PUTDQWHPEIRANT-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H21N3O3S.C21H18IN3O2S.2C18H15P.C4H5BO3.CHO3.2CH4.2ClH.2Na.Pd/c1-27(2)21-10-8-18(9-11-21)20-14-23-24(19-12-13-29-17-19)16-28(25(23)26-15-20)32-31-30-22-6-4-3-5-7-22;1-24(2)17-10-8-15(9-11-17)16-12-19-20(22)14-25(21(19)23-13-16)28-27-26-18-6-4-3-5-7-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6-5(7)4-1-2-8-3-4;2-1-4-3;;;;;;;/h3-17H,1-2H3;3-14H,1-2H3;2*1-15H;1-3,6-7H;3H;2*1H4;2*1H;;;/q;;;;;-1;;;;;;;+2/p-2.
What are the key properties of CID 159018806?
CID 159018806 has a molecular weight of 1899.78 g/mol, XLogP of 19.53, 21 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159018806 is sourced from PubChem (CID 159018806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).