CID 161313568

C50H68B2BrN4O6Si2 — CID 161313568

IUPAC—
SMILESCC1(C)OB(c2ccnn2COCC[Si](C)(C)C)OC1(C)C.C[Si](C)(C)CCOCn1nccc1-c1ccc(Cc2ccc(O)cc2)cc1.Oc1ccc(Cc2ccc(Br)cc2)cc1.[B]
InChIInChI=1S/C22H28N2O2Si.C15H29BN2O3Si.C13H11BrO.B/c1-27(2,3)15-14-26-17-24-22(12-13-23-24)20-8-4-18(5-9-20)16-19-6-10-21(25)11-7-19;1-14(2)15(3,4)21-16(20-14)13-8-9-17-18(13)12-19-10-11-22(5,6)7;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;/h4-13,25H,14-17H2,1-3H3;8-9H,10-12H2,1-7H3;1-8,15H,9H2;
InChIKeyZKDRIEUQQUUUML-UHFFFAOYSA-N
MW978.82 g/mol
LogP11.02
Rot. Bonds16

About CID 161313568

CID 161313568 (PubChem CID 161313568) has the molecular formula C50H68B2BrN4O6Si2 and a molecular weight of 978.82 g/mol.

Molecular Properties

Compound NameCID 161313568
PubChem CID161313568
Molecular FormulaC50H68B2BrN4O6Si2
Molecular Weight978.82 g/mol
Exact Mass977.40
IUPAC Name—
SMILESCC1(C)OB(c2ccnn2COCC[Si](C)(C)C)OC1(C)C.C[Si](C)(C)CCOCn1nccc1-c1ccc(Cc2ccc(O)cc2)cc1.Oc1ccc(Cc2ccc(Br)cc2)cc1.[B]
InChIInChI=1S/C22H28N2O2Si.C15H29BN2O3Si.C13H11BrO.B/c1-27(2,3)15-14-26-17-24-22(12-13-23-24)20-8-4-18(5-9-20)16-19-6-10-21(25)11-7-19;1-14(2)15(3,4)21-16(20-14)13-8-9-17-18(13)12-19-10-11-22(5,6)7;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;/h4-13,25H,14-17H2,1-3H3;8-9H,10-12H2,1-7H3;1-8,15H,9H2;
InChIKeyZKDRIEUQQUUUML-UHFFFAOYSA-N
XLogP11.02
TPSA113.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.82
LogP ≤ 511.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161313568?
The IUPAC name of CID 161313568 (CID 161313568) is not available.
What is the SMILES notation for CID 161313568?
The canonical SMILES for CID 161313568 is CC1(C)OB(c2ccnn2COCC[Si](C)(C)C)OC1(C)C.C[Si](C)(C)CCOCn1nccc1-c1ccc(Cc2ccc(O)cc2)cc1.Oc1ccc(Cc2ccc(Br)cc2)cc1.[B].
What is the InChIKey of CID 161313568?
The InChIKey is ZKDRIEUQQUUUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2Si.C15H29BN2O3Si.C13H11BrO.B/c1-27(2,3)15-14-26-17-24-22(12-13-23-24)20-8-4-18(5-9-20)16-19-6-10-21(25)11-7-19;1-14(2)15(3,4)21-16(20-14)13-8-9-17-18(13)12-19-10-11-22(5,6)7;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;/h4-13,25H,14-17H2,1-3H3;8-9H,10-12H2,1-7H3;1-8,15H,9H2;.
What are the key properties of CID 161313568?
CID 161313568 has a molecular weight of 978.82 g/mol, XLogP of 11.02, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161313568 is sourced from PubChem (CID 161313568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).