CID 162077019

C42H38F12IK2N4O8 — CID 162077019

IUPAC—
SMILESCI.CN1C(=O)NC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1=O.CN1CC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1=O.O=CO[O-].[K+].[K]
InChIInChI=1S/C20H16F6N2O3.C20H18F6N2O2.CH3I.CH2O3.2K/c1-28-16(29)18(27-17(28)30,13-5-3-2-4-6-13)11-31-10-12-7-14(19(21,22)23)9-15(8-12)20(24,25)26;1-28-11-18(27-17(28)29,14-5-3-2-4-6-14)12-30-10-13-7-15(19(21,22)23)9-16(8-13)20(24,25)26;1-2;2-1-4-3;;/h2-9H,10-11H2,1H3,(H,27,30);2-9H,10-12H2,1H3,(H,27,29);1H3;1,3H;;/q;;;;;+1/p-1
InChIKeyWACXDXOXURFDAV-UHFFFAOYSA-M
MW1159.86 g/mol
LogP5.22
Rot. Bonds11

About CID 162077019

CID 162077019 (PubChem CID 162077019) has the molecular formula C42H38F12IK2N4O8 and a molecular weight of 1159.86 g/mol.

Molecular Properties

Compound NameCID 162077019
PubChem CID162077019
Molecular FormulaC42H38F12IK2N4O8
Molecular Weight1159.86 g/mol
Exact Mass1159.08
IUPAC Name—
SMILESCI.CN1C(=O)NC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1=O.CN1CC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1=O.O=CO[O-].[K+].[K]
InChIInChI=1S/C20H16F6N2O3.C20H18F6N2O2.CH3I.CH2O3.2K/c1-28-16(29)18(27-17(28)30,13-5-3-2-4-6-13)11-31-10-12-7-14(19(21,22)23)9-15(8-12)20(24,25)26;1-28-11-18(27-17(28)29,14-5-3-2-4-6-14)12-30-10-13-7-15(19(21,22)23)9-16(8-13)20(24,25)26;1-2;2-1-4-3;;/h2-9H,10-11H2,1H3,(H,27,30);2-9H,10-12H2,1H3,(H,27,29);1H3;1,3H;;/q;;;;;+1/p-1
InChIKeyWACXDXOXURFDAV-UHFFFAOYSA-M
XLogP5.22
TPSA149.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001159.86
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 162077019?
The IUPAC name of CID 162077019 (CID 162077019) is not available.
What is the SMILES notation for CID 162077019?
The canonical SMILES for CID 162077019 is CI.CN1C(=O)NC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1=O.CN1CC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1=O.O=CO[O-].[K+].[K].
What is the InChIKey of CID 162077019?
The InChIKey is WACXDXOXURFDAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16F6N2O3.C20H18F6N2O2.CH3I.CH2O3.2K/c1-28-16(29)18(27-17(28)30,13-5-3-2-4-6-13)11-31-10-12-7-14(19(21,22)23)9-15(8-12)20(24,25)26;1-28-11-18(27-17(28)29,14-5-3-2-4-6-14)12-30-10-13-7-15(19(21,22)23)9-16(8-13)20(24,25)26;1-2;2-1-4-3;;/h2-9H,10-11H2,1H3,(H,27,30);2-9H,10-12H2,1H3,(H,27,29);1H3;1,3H;;/q;;;;;+1/p-1.
What are the key properties of CID 162077019?
CID 162077019 has a molecular weight of 1159.86 g/mol, XLogP of 5.22, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162077019 is sourced from PubChem (CID 162077019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).