CID 157286494

C65H50BCl4IN8Na2O5P2PdS2- — CID 157286494

IUPAC—
SMILESCc1cncc2cc(-c3cnc4ccc(Cl)nn34)sc12.Cc1cncc2cc(O[B]O)sc12.Cl[Pd]Cl.Clc1ccc2ncc(I)n2n1.O=[C-]OO.[Na].[Na].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C14H9ClN4S.C8H7BNO2S.C6H3ClIN3.CHO3.2ClH.2Na.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-5-16-6-9-4-11(20-14(8)9)10-7-17-13-3-2-12(15)18-19(10)13;1-5-3-10-4-6-2-7(12-9-11)13-8(5)6;7-4-1-2-6-9-3-5(8)11(6)10-4;2-1-4-3;;;;;/h2*1-15H;2-7H,1H3;2-4,11H,1H3;1-3H;3H;2*1H;;;/q;;;;;-1;;;;;+2/p-2
InChIKeyHKIDZWQRFLTZEU-UHFFFAOYSA-L
MW1581.18 g/mol
LogP14.51
Rot. Bonds10

About CID 157286494

CID 157286494 (PubChem CID 157286494) has the molecular formula C65H50BCl4IN8Na2O5P2PdS2- and a molecular weight of 1581.18 g/mol.

Molecular Properties

Compound NameCID 157286494
PubChem CID157286494
Molecular FormulaC65H50BCl4IN8Na2O5P2PdS2-
Molecular Weight1581.18 g/mol
Exact Mass1577.95
IUPAC Name—
SMILESCc1cncc2cc(-c3cnc4ccc(Cl)nn34)sc12.Cc1cncc2cc(O[B]O)sc12.Cl[Pd]Cl.Clc1ccc2ncc(I)n2n1.O=[C-]OO.[Na].[Na].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C14H9ClN4S.C8H7BNO2S.C6H3ClIN3.CHO3.2ClH.2Na.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-5-16-6-9-4-11(20-14(8)9)10-7-17-13-3-2-12(15)18-19(10)13;1-5-3-10-4-6-2-7(12-9-11)13-8(5)6;7-4-1-2-6-9-3-5(8)11(6)10-4;2-1-4-3;;;;;/h2*1-15H;2-7H,1H3;2-4,11H,1H3;1-3H;3H;2*1H;;;/q;;;;;-1;;;;;+2/p-2
InChIKeyHKIDZWQRFLTZEU-UHFFFAOYSA-L
XLogP14.51
TPSA162.15 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001581.18
LogP ≤ 514.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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 157286494?
The IUPAC name of CID 157286494 (CID 157286494) is not available.
What is the SMILES notation for CID 157286494?
The canonical SMILES for CID 157286494 is Cc1cncc2cc(-c3cnc4ccc(Cl)nn34)sc12.Cc1cncc2cc(O[B]O)sc12.Cl[Pd]Cl.Clc1ccc2ncc(I)n2n1.O=[C-]OO.[Na].[Na].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 157286494?
The InChIKey is HKIDZWQRFLTZEU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15P.C14H9ClN4S.C8H7BNO2S.C6H3ClIN3.CHO3.2ClH.2Na.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-5-16-6-9-4-11(20-14(8)9)10-7-17-13-3-2-12(15)18-19(10)13;1-5-3-10-4-6-2-7(12-9-11)13-8(5)6;7-4-1-2-6-9-3-5(8)11(6)10-4;2-1-4-3;;;;;/h2*1-15H;2-7H,1H3;2-4,11H,1H3;1-3H;3H;2*1H;;;/q;;;;;-1;;;;;+2/p-2.
What are the key properties of CID 157286494?
CID 157286494 has a molecular weight of 1581.18 g/mol, XLogP of 14.51, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157286494 is sourced from PubChem (CID 157286494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).