CID 160713786

C56H66F2LiN17O5 — CID 160713786

IUPAC—
SMILESCC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3C)CCN(Cc2ccccc2)C1.CC(O)C1(C(=O)O)CCN(Cc2ccccc2)C1.Cn1nc(-c2ccc(F)cc2)c2cc(N)ccc21.[H-].[H]/N=N/N=N/N.[H]/N=N/N=N/[H].[Li+]
InChIInChI=1S/C28H29FN4O2.C14H12FN3.C14H19NO3.Li.H3N5.H2N4.H/c1-19(34)28(14-15-33(18-28)17-20-6-4-3-5-7-20)27(35)30-23-12-13-25-24(16-23)26(31-32(25)2)21-8-10-22(29)11-9-21;1-18-13-7-6-11(16)8-12(13)14(17-18)9-2-4-10(15)5-3-9;1-11(16)14(13(17)18)7-8-15(10-14)9-12-5-3-2-4-6-12;;1-3-5-4-2;1-3-4-2;/h3-13,16,19,34H,14-15,17-18H2,1-2H3,(H,30,35);2-8H,16H2,1H3;2-6,11,16H,7-10H2,1H3,(H,17,18);;(H3,1,2,5);1-2H;/q;;;+1;;;-1/b;;;;;3-1+,4-2+;
InChIKeyINPZIJWJPFNFCO-HPOBMZQFSA-N
MW1102.19 g/mol
LogP7.23
Rot. Bonds13

About CID 160713786

CID 160713786 (PubChem CID 160713786) has the molecular formula C56H66F2LiN17O5 and a molecular weight of 1102.19 g/mol.

Molecular Properties

Compound NameCID 160713786
PubChem CID160713786
Molecular FormulaC56H66F2LiN17O5
Molecular Weight1102.19 g/mol
Exact Mass1101.56
IUPAC Name—
SMILESCC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3C)CCN(Cc2ccccc2)C1.CC(O)C1(C(=O)O)CCN(Cc2ccccc2)C1.Cn1nc(-c2ccc(F)cc2)c2cc(N)ccc21.[H-].[H]/N=N/N=N/N.[H]/N=N/N=N/[H].[Li+]
InChIInChI=1S/C28H29FN4O2.C14H12FN3.C14H19NO3.Li.H3N5.H2N4.H/c1-19(34)28(14-15-33(18-28)17-20-6-4-3-5-7-20)27(35)30-23-12-13-25-24(16-23)26(31-32(25)2)21-8-10-22(29)11-9-21;1-18-13-7-6-11(16)8-12(13)14(17-18)9-2-4-10(15)5-3-9;1-11(16)14(13(17)18)7-8-15(10-14)9-12-5-3-2-4-6-12;;1-3-5-4-2;1-3-4-2;/h3-13,16,19,34H,14-15,17-18H2,1-2H3,(H,30,35);2-8H,16H2,1H3;2-6,11,16H,7-10H2,1H3,(H,17,18);;(H3,1,2,5);1-2H;/q;;;+1;;;-1/b;;;;;3-1+,4-2+;
InChIKeyINPZIJWJPFNFCO-HPOBMZQFSA-N
XLogP7.23
TPSA334.37 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001102.19
LogP ≤ 57.23
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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'}

Analyze CID 160713786 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 160713786?
The IUPAC name of CID 160713786 (CID 160713786) is not available.
What is the SMILES notation for CID 160713786?
The canonical SMILES for CID 160713786 is CC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3C)CCN(Cc2ccccc2)C1.CC(O)C1(C(=O)O)CCN(Cc2ccccc2)C1.Cn1nc(-c2ccc(F)cc2)c2cc(N)ccc21.[H-].[H]/N=N/N=N/N.[H]/N=N/N=N/[H].[Li+].
What is the InChIKey of CID 160713786?
The InChIKey is INPZIJWJPFNFCO-HPOBMZQFSA-N. The full InChI is InChI=1S/C28H29FN4O2.C14H12FN3.C14H19NO3.Li.H3N5.H2N4.H/c1-19(34)28(14-15-33(18-28)17-20-6-4-3-5-7-20)27(35)30-23-12-13-25-24(16-23)26(31-32(25)2)21-8-10-22(29)11-9-21;1-18-13-7-6-11(16)8-12(13)14(17-18)9-2-4-10(15)5-3-9;1-11(16)14(13(17)18)7-8-15(10-14)9-12-5-3-2-4-6-12;;1-3-5-4-2;1-3-4-2;/h3-13,16,19,34H,14-15,17-18H2,1-2H3,(H,30,35);2-8H,16H2,1H3;2-6,11,16H,7-10H2,1H3,(H,17,18);;(H3,1,2,5);1-2H;/q;;;+1;;;-1/b;;;;;3-1+,4-2+;.
What are the key properties of CID 160713786?
CID 160713786 has a molecular weight of 1102.19 g/mol, XLogP of 7.23, 13 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160713786 is sourced from PubChem (CID 160713786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).