CID 159221944

C30H51F6N4O5Si2 — CID 159221944

IUPAC—
SMILESCC[Si](CC)CC.C[Si](C)(C)CCOCn1cc(C(F)(F)F)nc1C1(O)CCOCC1.OC1(c2ncc(C(F)(F)F)[nH]2)CCOCC1
InChIInChI=1S/C15H25F3N2O3Si.C9H11F3N2O2.C6H15Si/c1-24(2,3)9-8-23-11-20-10-12(15(16,17)18)19-13(20)14(21)4-6-22-7-5-14;10-9(11,12)6-5-13-7(14-6)8(15)1-3-16-4-2-8;1-4-7(5-2)6-3/h10,21H,4-9,11H2,1-3H3;5,15H,1-4H2,(H,13,14);4-6H2,1-3H3
InChIKeyVPRWBCCDDXRCGT-UHFFFAOYSA-N
MW717.92 g/mol
LogP7.18
Rot. Bonds10

About CID 159221944

CID 159221944 (PubChem CID 159221944) has the molecular formula C30H51F6N4O5Si2 and a molecular weight of 717.92 g/mol.

Molecular Properties

Compound NameCID 159221944
PubChem CID159221944
Molecular FormulaC30H51F6N4O5Si2
Molecular Weight717.92 g/mol
Exact Mass717.33
IUPAC Name—
SMILESCC[Si](CC)CC.C[Si](C)(C)CCOCn1cc(C(F)(F)F)nc1C1(O)CCOCC1.OC1(c2ncc(C(F)(F)F)[nH]2)CCOCC1
InChIInChI=1S/C15H25F3N2O3Si.C9H11F3N2O2.C6H15Si/c1-24(2,3)9-8-23-11-20-10-12(15(16,17)18)19-13(20)14(21)4-6-22-7-5-14;10-9(11,12)6-5-13-7(14-6)8(15)1-3-16-4-2-8;1-4-7(5-2)6-3/h10,21H,4-9,11H2,1-3H3;5,15H,1-4H2,(H,13,14);4-6H2,1-3H3
InChIKeyVPRWBCCDDXRCGT-UHFFFAOYSA-N
XLogP7.18
TPSA114.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.92
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 159221944?
The IUPAC name of CID 159221944 (CID 159221944) is not available.
What is the SMILES notation for CID 159221944?
The canonical SMILES for CID 159221944 is CC[Si](CC)CC.C[Si](C)(C)CCOCn1cc(C(F)(F)F)nc1C1(O)CCOCC1.OC1(c2ncc(C(F)(F)F)[nH]2)CCOCC1.
What is the InChIKey of CID 159221944?
The InChIKey is VPRWBCCDDXRCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N2O3Si.C9H11F3N2O2.C6H15Si/c1-24(2,3)9-8-23-11-20-10-12(15(16,17)18)19-13(20)14(21)4-6-22-7-5-14;10-9(11,12)6-5-13-7(14-6)8(15)1-3-16-4-2-8;1-4-7(5-2)6-3/h10,21H,4-9,11H2,1-3H3;5,15H,1-4H2,(H,13,14);4-6H2,1-3H3.
What are the key properties of CID 159221944?
CID 159221944 has a molecular weight of 717.92 g/mol, XLogP of 7.18, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159221944 is sourced from PubChem (CID 159221944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).