CID 159526250

C147H148BCl3I4KN15Na3O16P2PdS3- — CID 159526250

IUPAC—

SMILESC.C.C.C.C.CN(C)c1ccc(-c2cnc3[nH]cc(-c4ccoc4)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(I)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]ccc3c2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(-c2ccoc2)cn3SOOc2ccccc2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(I)cn3SOOc2ccccc2)cc1.Cl[Pd]Cl.II.O=S(=O)(Cl)c1ccccc1.O=[C-]OO.OB(O)c1ccoc1.[K+].[Na+].[Na].[Na].[OH-].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1

InChIInChI=1S/C25H21N3O3S.C21H18IN3O2S.C19H17N3O.2C18H15P.C15H14IN3.C15H15N3.C6H5ClO2S.C4H5BO3.CHO3.5CH4.2ClH.I2.K.3Na.2H2O.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;1-22(2)16-5-3-13(4-6-16)15-9-17-18(14-7-8-23-12-14)11-21-19(17)20-10-15;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-19(2)12-5-3-10(4-6-12)11-7-13-14(16)9-18-15(13)17-8-11;1-18(2)14-5-3-11(4-6-14)13-9-12-7-8-16-15(12)17-10-13;7-10(8,9)6-4-2-1-3-5-6;6-5(7)4-1-2-8-3-4;2-1-4-3;;;;;;;;1-2;;;;;;;/h3-17H,1-2H3;3-14H,1-2H3;3-12H,1-2H3,(H,20,21);2*1-15H;3-9H,1-2H3,(H,17,18);3-10H,1-2H3,(H,16,17);1-5H;1-3,6-7H;3H;5*1H4;2*1H;;;;;;2*1H2;/q;;;;;;;;;-1;;;;;;;;;+1;;;+1;;;+2/p-4

InChIKeyZHGCYWABFBCWGA-UHFFFAOYSA-J

MW3378.31 g/mol

LogP30.23

Rot. Bonds29

About CID 159526250

CID 159526250 (PubChem CID 159526250) has the molecular formula C147H148BCl3I4KN15Na3O16P2PdS3- and a molecular weight of 3378.31 g/mol.

Molecular Properties

Compound Name	CID 159526250
PubChem CID	159526250
Molecular Formula	C147H148BCl3I4KN15Na3O16P2PdS3-
Molecular Weight	3378.31 g/mol
Exact Mass	3374.36
IUPAC Name	—
SMILES	C.C.C.C.C.CN(C)c1ccc(-c2cnc3[nH]cc(-c4ccoc4)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(I)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]ccc3c2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(-c2ccoc2)cn3SOOc2ccccc2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(I)cn3SOOc2ccccc2)cc1.Cl[Pd]Cl.II.O=S(=O)(Cl)c1ccccc1.O=[C-]OO.OB(O)c1ccoc1.[K+].[Na+].[Na].[Na].[OH-].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChI	InChI=1S/C25H21N3O3S.C21H18IN3O2S.C19H17N3O.2C18H15P.C15H14IN3.C15H15N3.C6H5ClO2S.C4H5BO3.CHO3.5CH4.2ClH.I2.K.3Na.2H2O.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;1-22(2)16-5-3-13(4-6-16)15-9-17-18(14-7-8-23-12-14)11-21-19(17)20-10-15;21-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-19(2)12-5-3-10(4-6-12)11-7-13-14(16)9-18-15(13)17-8-11;1-18(2)14-5-3-11(4-6-14)13-9-12-7-8-16-15(12)17-10-13;7-10(8,9)6-4-2-1-3-5-6;6-5(7)4-1-2-8-3-4;2-1-4-3;;;;;;;;1-2;;;;;;;/h3-17H,1-2H3;3-14H,1-2H3;3-12H,1-2H3,(H,20,21);21-15H;3-9H,1-2H3,(H,17,18);3-10H,1-2H3,(H,16,17);1-5H;1-3,6-7H;3H;51H4;21H;;;;;;2*1H2;/q;;;;;;;;;-1;;;;;;;;;+1;;;+1;;;+2/p-4
InChIKey	ZHGCYWABFBCWGA-UHFFFAOYSA-J
XLogP	30.23
TPSA	395.35 Å²
H-Bond Donors	6
H-Bond Acceptors	30
Rotatable Bonds	29
Heavy Atoms	196
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3378.31
LogP ≤ 5	30.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 159526250?

The IUPAC name of CID 159526250 (CID 159526250) is not available.

What is the SMILES notation for CID 159526250?

The canonical SMILES for CID 159526250 is C.C.C.C.C.CN(C)c1ccc(-c2cnc3[nH]cc(-c4ccoc4)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(I)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]ccc3c2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(-c2ccoc2)cn3SOOc2ccccc2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(I)cn3SOOc2ccccc2)cc1.Cl[Pd]Cl.II.O=S(=O)(Cl)c1ccccc1.O=[C-]OO.OB(O)c1ccoc1.[K+].[Na+].[Na].[Na].[OH-].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of CID 159526250?

The InChIKey is ZHGCYWABFBCWGA-UHFFFAOYSA-J. The full InChI is InChI=1S/C25H21N3O3S.C21H18IN3O2S.C19H17N3O.2C18H15P.C15H14IN3.C15H15N3.C6H5ClO2S.C4H5BO3.CHO3.5CH4.2ClH.I2.K.3Na.2H2O.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;1-22(2)16-5-3-13(4-6-16)15-9-17-18(14-7-8-23-12-14)11-21-19(17)20-10-15;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-19(2)12-5-3-10(4-6-12)11-7-13-14(16)9-18-15(13)17-8-11;1-18(2)14-5-3-11(4-6-14)13-9-12-7-8-16-15(12)17-10-13;7-10(8,9)6-4-2-1-3-5-6;6-5(7)4-1-2-8-3-4;2-1-4-3;;;;;;;;1-2;;;;;;;/h3-17H,1-2H3;3-14H,1-2H3;3-12H,1-2H3,(H,20,21);2*1-15H;3-9H,1-2H3,(H,17,18);3-10H,1-2H3,(H,16,17);1-5H;1-3,6-7H;3H;5*1H4;2*1H;;;;;;2*1H2;/q;;;;;;;;;-1;;;;;;;;;+1;;;+1;;;+2/p-4.

What are the key properties of CID 159526250?

CID 159526250 has a molecular weight of 3378.31 g/mol, XLogP of 30.23, 29 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159526250 is sourced from PubChem (CID 159526250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).