CID 158954915

C45H52Cl6FN17O3 — CID 158954915

IUPAC—
SMILESCO.N.NC(=O)c1cn(CCN2CCN(c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cn1.O=C(F)c1cn(CCN2CCN(c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cn1.[H]/N=N/N=N/N=N/N
InChIInChI=1S/C22H20Cl3FN4O.C22H22Cl3N5O.CH4O.H3N7.H3N/c2*23-16-3-1-15(2-4-16)21-13-28(7-8-29-12-19(22(26)31)27-14-29)9-10-30(21)20-6-5-17(24)11-18(20)25;1-2;1-3-5-7-6-4-2;/h1-6,11-12,14,21H,7-10,13H2;1-6,11-12,14,21H,7-10,13H2,(H2,26,31);2H,1H3;(H3,1,2,5,6);1H3/t2*21-;;;/m00.../s1
InChIKeyPGDGECQXJBHIQN-QJOPACOMSA-N
MW1110.74 g/mol
LogP10.42
Rot. Bonds14

About CID 158954915

CID 158954915 (PubChem CID 158954915) has the molecular formula C45H52Cl6FN17O3 and a molecular weight of 1110.74 g/mol.

Molecular Properties

Compound NameCID 158954915
PubChem CID158954915
Molecular FormulaC45H52Cl6FN17O3
Molecular Weight1110.74 g/mol
Exact Mass1107.26
IUPAC Name—
SMILESCO.N.NC(=O)c1cn(CCN2CCN(c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cn1.O=C(F)c1cn(CCN2CCN(c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cn1.[H]/N=N/N=N/N=N/N
InChIInChI=1S/C22H20Cl3FN4O.C22H22Cl3N5O.CH4O.H3N7.H3N/c2*23-16-3-1-15(2-4-16)21-13-28(7-8-29-12-19(22(26)31)27-14-29)9-10-30(21)20-6-5-17(24)11-18(20)25;1-2;1-3-5-7-6-4-2;/h1-6,11-12,14,21H,7-10,13H2;1-6,11-12,14,21H,7-10,13H2,(H2,26,31);2H,1H3;(H3,1,2,5,6);1H3/t2*21-;;;/m00.../s1
InChIKeyPGDGECQXJBHIQN-QJOPACOMSA-N
XLogP10.42
TPSA275.66 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001110.74
LogP ≤ 510.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 158954915?
The IUPAC name of CID 158954915 (CID 158954915) is not available.
What is the SMILES notation for CID 158954915?
The canonical SMILES for CID 158954915 is CO.N.NC(=O)c1cn(CCN2CCN(c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cn1.O=C(F)c1cn(CCN2CCN(c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cn1.[H]/N=N/N=N/N=N/N.
What is the InChIKey of CID 158954915?
The InChIKey is PGDGECQXJBHIQN-QJOPACOMSA-N. The full InChI is InChI=1S/C22H20Cl3FN4O.C22H22Cl3N5O.CH4O.H3N7.H3N/c2*23-16-3-1-15(2-4-16)21-13-28(7-8-29-12-19(22(26)31)27-14-29)9-10-30(21)20-6-5-17(24)11-18(20)25;1-2;1-3-5-7-6-4-2;/h1-6,11-12,14,21H,7-10,13H2;1-6,11-12,14,21H,7-10,13H2,(H2,26,31);2H,1H3;(H3,1,2,5,6);1H3/t2*21-;;;/m00.../s1.
What are the key properties of CID 158954915?
CID 158954915 has a molecular weight of 1110.74 g/mol, XLogP of 10.42, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158954915 is sourced from PubChem (CID 158954915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).