CID 160533502

C91H130BClN8Na2O7P4PdSSi4- — CID 160533502

IUPAC—
SMILESC.CC(C)[Si](C(C)C)(C(C)C)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)c2ccccc21.CC(C)[Si](C(C)C)(C(C)C)n1cc(B2OC(C)(C)C(C)(C)O2)c2ccccc21.CS.C[Si](C)(C)CCOCn1ccc2c(Cl)ncnc21.O=[C-]OO.[Na+].[Na].[Pd].c1ccc([P-]P(c2ccccc2)P(Pc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H44N4OSi2.C24H21P4.C23H38BNO2Si.C12H18ClN3OSi.CHO3.CH4S.CH4.2Na.Pd/c1-21(2)36(22(3)4,23(5)6)33-18-26(24-12-10-11-13-27(24)33)28-25-14-15-32(29(25)31-19-30-28)20-34-16-17-35(7,8)9;1-5-13-21(14-6-1)25-27(23-17-9-3-10-18-23)28(24-19-11-4-12-20-24)26-22-15-7-2-8-16-22;1-16(2)28(17(3)4,18(5)6)25-15-20(19-13-11-12-14-21(19)25)24-26-22(7,8)23(9,10)27-24;1-18(2,3)7-6-17-9-16-5-4-10-11(13)14-8-15-12(10)16;2-1-4-3;1-2;;;;/h10-15,18-19,21-23H,16-17,20H2,1-9H3;1-20,25H;11-18H,1-10H3;4-5,8H,6-7,9H2,1-3H3;3H;2H,1H3;1H4;;;/q;-1;;;-1;;;;+1;
InChIKeyHJRBUNBZGISHJD-UHFFFAOYSA-N
MW1915.06 g/mol
LogP21.72
Rot. Bonds28

About CID 160533502

CID 160533502 (PubChem CID 160533502) has the molecular formula C91H130BClN8Na2O7P4PdSSi4- and a molecular weight of 1915.06 g/mol.

Molecular Properties

Compound NameCID 160533502
PubChem CID160533502
Molecular FormulaC91H130BClN8Na2O7P4PdSSi4-
Molecular Weight1915.06 g/mol
Exact Mass1912.64
IUPAC Name—
SMILESC.CC(C)[Si](C(C)C)(C(C)C)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)c2ccccc21.CC(C)[Si](C(C)C)(C(C)C)n1cc(B2OC(C)(C)C(C)(C)O2)c2ccccc21.CS.C[Si](C)(C)CCOCn1ccc2c(Cl)ncnc21.O=[C-]OO.[Na+].[Na].[Pd].c1ccc([P-]P(c2ccccc2)P(Pc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H44N4OSi2.C24H21P4.C23H38BNO2Si.C12H18ClN3OSi.CHO3.CH4S.CH4.2Na.Pd/c1-21(2)36(22(3)4,23(5)6)33-18-26(24-12-10-11-13-27(24)33)28-25-14-15-32(29(25)31-19-30-28)20-34-16-17-35(7,8)9;1-5-13-21(14-6-1)25-27(23-17-9-3-10-18-23)28(24-19-11-4-12-20-24)26-22-15-7-2-8-16-22;1-16(2)28(17(3)4,18(5)6)25-15-20(19-13-11-12-14-21(19)25)24-26-22(7,8)23(9,10)27-24;1-18(2,3)7-6-17-9-16-5-4-10-11(13)14-8-15-12(10)16;2-1-4-3;1-2;;;;/h10-15,18-19,21-23H,16-17,20H2,1-9H3;1-20,25H;11-18H,1-10H3;4-5,8H,6-7,9H2,1-3H3;3H;2H,1H3;1H4;;;/q;-1;;;-1;;;;+1;
InChIKeyHJRBUNBZGISHJD-UHFFFAOYSA-N
XLogP21.72
TPSA154.73 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001915.06
LogP ≤ 521.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160533502?
The IUPAC name of CID 160533502 (CID 160533502) is not available.
What is the SMILES notation for CID 160533502?
The canonical SMILES for CID 160533502 is C.CC(C)[Si](C(C)C)(C(C)C)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)c2ccccc21.CC(C)[Si](C(C)C)(C(C)C)n1cc(B2OC(C)(C)C(C)(C)O2)c2ccccc21.CS.C[Si](C)(C)CCOCn1ccc2c(Cl)ncnc21.O=[C-]OO.[Na+].[Na].[Pd].c1ccc([P-]P(c2ccccc2)P(Pc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 160533502?
The InChIKey is HJRBUNBZGISHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4OSi2.C24H21P4.C23H38BNO2Si.C12H18ClN3OSi.CHO3.CH4S.CH4.2Na.Pd/c1-21(2)36(22(3)4,23(5)6)33-18-26(24-12-10-11-13-27(24)33)28-25-14-15-32(29(25)31-19-30-28)20-34-16-17-35(7,8)9;1-5-13-21(14-6-1)25-27(23-17-9-3-10-18-23)28(24-19-11-4-12-20-24)26-22-15-7-2-8-16-22;1-16(2)28(17(3)4,18(5)6)25-15-20(19-13-11-12-14-21(19)25)24-26-22(7,8)23(9,10)27-24;1-18(2,3)7-6-17-9-16-5-4-10-11(13)14-8-15-12(10)16;2-1-4-3;1-2;;;;/h10-15,18-19,21-23H,16-17,20H2,1-9H3;1-20,25H;11-18H,1-10H3;4-5,8H,6-7,9H2,1-3H3;3H;2H,1H3;1H4;;;/q;-1;;;-1;;;;+1;.
What are the key properties of CID 160533502?
CID 160533502 has a molecular weight of 1915.06 g/mol, XLogP of 21.72, 28 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160533502 is sourced from PubChem (CID 160533502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).