CID 161240274

About CID 161240274

CID 161240274 (PubChem CID 161240274) has the molecular formula C115H125BBrF6IN12O25PdS- and a molecular weight of 2545.42 g/mol.

Molecular Properties

Compound Name	CID 161240274
PubChem CID	161240274
Molecular Formula	C115H125BBrF6IN12O25PdS-
Molecular Weight	2545.42 g/mol
Exact Mass	2542.59
IUPAC Name	—
SMILES	COC(=O)c1c(OCc2ccccc2)c(=O)ccn1CC(O)O.C[C@@H](N)CCO.C[C@@H]1CCOC2Cn3cc(Br)c(=O)c(OCc4ccccc4)c3C(=O)N21.C[C@@H]1CCOC2Cn3cc(C(=O)CCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N21.C[C@@H]1CCOC2Cn3cc(C(=O)CCc4ccc(F)cc4F)c(=O)c(OCc4ccccc4)c3C(=O)N21.C[C@@H]1CCO[C@H]2Cn3ccc(=O)c(OCc4ccccc4)c3C(=O)N12.I.NCc1ccc(F)cc1F.[B]=NS.[CH3-].[Pd]
InChI	InChI=1S/C28H26F2N2O5.C21H20F2N2O5.C19H19BrN2O4.C19H20N2O4.C16H17NO6.C7H7F2N.C4H11NO.CH3.BHNS.HI.Pd/c1-17-11-12-36-24-15-31-14-21(23(33)10-8-19-7-9-20(29)13-22(19)30)26(34)27(25(31)28(35)32(17)24)37-16-18-5-3-2-4-6-18;1-11-6-7-30-17-10-24-9-14(19(27)20(28)18(24)21(29)25(11)17)16(26)5-3-12-2-4-13(22)8-15(12)23;1-12-7-8-25-15-10-21-9-14(20)17(23)18(16(21)19(24)22(12)15)26-11-13-5-3-2-4-6-13;1-13-8-10-24-16-11-20-9-7-15(22)18(17(20)19(23)21(13)16)25-12-14-5-3-2-4-6-14;1-22-16(21)14-15(23-10-11-5-3-2-4-6-11)12(18)7-8-17(14)9-13(19)20;8-6-2-1-5(4-10)7(9)3-6;1-4(5)2-3-6;;1-2-3;;/h2-7,9,13-14,17,24H,8,10-12,15-16H2,1H3;2,4,8-9,11,17,28H,3,5-7,10H2,1H3;2-6,9,12,15H,7-8,10-11H2,1H3;2-7,9,13,16H,8,10-12H2,1H3;2-8,13,19-20H,9-10H2,1H3;1-3H,4,10H2;4,6H,2-3,5H2,1H3;1H3;3H;1H;/q;;;;;;;-1;;;/t17-,24?;11-,17?;12-,15?;13-,16+;;;4-;;;;/m1111..1..../s1
InChIKey	OLTCNUBREOOPDG-JLCWMLSQSA-N
XLogP	14.06
TPSA	470.84 Å²
H-Bond Donors	7
H-Bond Acceptors	34
Rotatable Bonds	26
Heavy Atoms	163
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2545.42
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 161240274?

The IUPAC name of CID 161240274 (CID 161240274) is not available.

What is the SMILES notation for CID 161240274?

The canonical SMILES for CID 161240274 is COC(=O)c1c(OCc2ccccc2)c(=O)ccn1CC(O)O.C[C@@H](N)CCO.C[C@@H]1CCOC2Cn3cc(Br)c(=O)c(OCc4ccccc4)c3C(=O)N21.C[C@@H]1CCOC2Cn3cc(C(=O)CCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N21.C[C@@H]1CCOC2Cn3cc(C(=O)CCc4ccc(F)cc4F)c(=O)c(OCc4ccccc4)c3C(=O)N21.C[C@@H]1CCO[C@H]2Cn3ccc(=O)c(OCc4ccccc4)c3C(=O)N12.I.NCc1ccc(F)cc1F.[B]=NS.[CH3-].[Pd].

What is the InChIKey of CID 161240274?

The InChIKey is OLTCNUBREOOPDG-JLCWMLSQSA-N. The full InChI is InChI=1S/C28H26F2N2O5.C21H20F2N2O5.C19H19BrN2O4.C19H20N2O4.C16H17NO6.C7H7F2N.C4H11NO.CH3.BHNS.HI.Pd/c1-17-11-12-36-24-15-31-14-21(23(33)10-8-19-7-9-20(29)13-22(19)30)26(34)27(25(31)28(35)32(17)24)37-16-18-5-3-2-4-6-18;1-11-6-7-30-17-10-24-9-14(19(27)20(28)18(24)21(29)25(11)17)16(26)5-3-12-2-4-13(22)8-15(12)23;1-12-7-8-25-15-10-21-9-14(20)17(23)18(16(21)19(24)22(12)15)26-11-13-5-3-2-4-6-13;1-13-8-10-24-16-11-20-9-7-15(22)18(17(20)19(23)21(13)16)25-12-14-5-3-2-4-6-14;1-22-16(21)14-15(23-10-11-5-3-2-4-6-11)12(18)7-8-17(14)9-13(19)20;8-6-2-1-5(4-10)7(9)3-6;1-4(5)2-3-6;;1-2-3;;/h2-7,9,13-14,17,24H,8,10-12,15-16H2,1H3;2,4,8-9,11,17,28H,3,5-7,10H2,1H3;2-6,9,12,15H,7-8,10-11H2,1H3;2-7,9,13,16H,8,10-12H2,1H3;2-8,13,19-20H,9-10H2,1H3;1-3H,4,10H2;4,6H,2-3,5H2,1H3;1H3;3H;1H;/q;;;;;;;-1;;;/t17-,24?;11-,17?;12-,15?;13-,16+;;;4-;;;;/m1111..1..../s1.

What are the key properties of CID 161240274?

CID 161240274 has a molecular weight of 2545.42 g/mol, XLogP of 14.06, 26 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161240274 is sourced from PubChem (CID 161240274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).