CID 158235916

C78H110B12N30Pd6 — CID 158235916

IUPAC—
SMILESCB1N(C)[CH-]N(c2[n-]ncc2C)B(C)N1C.CB1N(C)[CH-]N(c2cc(C)n[n-]2)B(C)N1C.CB1N(C)[CH-]N(c2ccn[n-]2)B(C)N1C.CB1N(C)[CH-]N(c2ccn[n-]2)B(C)N1c1ccccc1.CB1N(c2ccccc2)[CH-]N(c2ccn[n-]2)B(C)N1C(C)(C)C.CN1B(c2ccccc2)N(c2ccccc2)[CH-]N(c2ccn[n-]2)B1c1ccccc1.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2]
InChIInChI=1S/C23H21B2N5.C16H23B2N5.C13H17B2N5.2C9H17B2N5.C8H15B2N5.6Pd/c1-28-24(20-11-5-2-6-12-20)29(22-15-9-4-10-16-22)19-30(23-17-18-26-27-23)25(28)21-13-7-3-8-14-21;1-16(2,3)23-17(4)21(14-9-7-6-8-10-14)13-22(18(23)5)15-11-12-19-20-15;1-14-18(3)11-19(13-9-10-16-17-13)15(2)20(14)12-7-5-4-6-8-12;1-8-6-12-13-9(8)16-7-14(4)10(2)15(5)11(16)3;1-8-6-9(13-12-8)16-7-14(4)10(2)15(5)11(16)3;1-9-13(3)7-15(10(2)14(9)4)8-5-6-11-12-8;;;;;;/h2-19H,1H3;6-13H,1-5H3;4-11H,1-3H3;2*6-7H,1-5H3;5-7H,1-4H3;;;;;;/q6*-2;6*+2
InChIKeyGEYNYAJJFIMRTA-UHFFFAOYSA-N
MW2236.21 g/mol
LogP7.52
Rot. Bonds11

About CID 158235916

CID 158235916 (PubChem CID 158235916) has the molecular formula C78H110B12N30Pd6 and a molecular weight of 2236.21 g/mol.

Molecular Properties

Compound NameCID 158235916
PubChem CID158235916
Molecular FormulaC78H110B12N30Pd6
Molecular Weight2236.21 g/mol
Exact Mass2234.49
IUPAC Name—
SMILESCB1N(C)[CH-]N(c2[n-]ncc2C)B(C)N1C.CB1N(C)[CH-]N(c2cc(C)n[n-]2)B(C)N1C.CB1N(C)[CH-]N(c2ccn[n-]2)B(C)N1C.CB1N(C)[CH-]N(c2ccn[n-]2)B(C)N1c1ccccc1.CB1N(c2ccccc2)[CH-]N(c2ccn[n-]2)B(C)N1C(C)(C)C.CN1B(c2ccccc2)N(c2ccccc2)[CH-]N(c2ccn[n-]2)B1c1ccccc1.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2]
InChIInChI=1S/C23H21B2N5.C16H23B2N5.C13H17B2N5.2C9H17B2N5.C8H15B2N5.6Pd/c1-28-24(20-11-5-2-6-12-20)29(22-15-9-4-10-16-22)19-30(23-17-18-26-27-23)25(28)21-13-7-3-8-14-21;1-16(2,3)23-17(4)21(14-9-7-6-8-10-14)13-22(18(23)5)15-11-12-19-20-15;1-14-18(3)11-19(13-9-10-16-17-13)15(2)20(14)12-7-5-4-6-8-12;1-8-6-12-13-9(8)16-7-14(4)10(2)15(5)11(16)3;1-8-6-9(13-12-8)16-7-14(4)10(2)15(5)11(16)3;1-9-13(3)7-15(10(2)14(9)4)8-5-6-11-12-8;;;;;;/h2-19H,1H3;6-13H,1-5H3;4-11H,1-3H3;2*6-7H,1-5H3;5-7H,1-4H3;;;;;;/q6*-2;6*+2
InChIKeyGEYNYAJJFIMRTA-UHFFFAOYSA-N
XLogP7.52
TPSA220.26 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds11
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002236.21
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158235916?
The IUPAC name of CID 158235916 (CID 158235916) is not available.
What is the SMILES notation for CID 158235916?
The canonical SMILES for CID 158235916 is CB1N(C)[CH-]N(c2[n-]ncc2C)B(C)N1C.CB1N(C)[CH-]N(c2cc(C)n[n-]2)B(C)N1C.CB1N(C)[CH-]N(c2ccn[n-]2)B(C)N1C.CB1N(C)[CH-]N(c2ccn[n-]2)B(C)N1c1ccccc1.CB1N(c2ccccc2)[CH-]N(c2ccn[n-]2)B(C)N1C(C)(C)C.CN1B(c2ccccc2)N(c2ccccc2)[CH-]N(c2ccn[n-]2)B1c1ccccc1.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].
What is the InChIKey of CID 158235916?
The InChIKey is GEYNYAJJFIMRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21B2N5.C16H23B2N5.C13H17B2N5.2C9H17B2N5.C8H15B2N5.6Pd/c1-28-24(20-11-5-2-6-12-20)29(22-15-9-4-10-16-22)19-30(23-17-18-26-27-23)25(28)21-13-7-3-8-14-21;1-16(2,3)23-17(4)21(14-9-7-6-8-10-14)13-22(18(23)5)15-11-12-19-20-15;1-14-18(3)11-19(13-9-10-16-17-13)15(2)20(14)12-7-5-4-6-8-12;1-8-6-12-13-9(8)16-7-14(4)10(2)15(5)11(16)3;1-8-6-9(13-12-8)16-7-14(4)10(2)15(5)11(16)3;1-9-13(3)7-15(10(2)14(9)4)8-5-6-11-12-8;;;;;;/h2-19H,1H3;6-13H,1-5H3;4-11H,1-3H3;2*6-7H,1-5H3;5-7H,1-4H3;;;;;;/q6*-2;6*+2.
What are the key properties of CID 158235916?
CID 158235916 has a molecular weight of 2236.21 g/mol, XLogP of 7.52, 11 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158235916 is sourced from PubChem (CID 158235916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).