CID 160941270

C58H74F2LiN17O5 — CID 160941270

IUPAC—
SMILESC.C.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+]
InChIInChI=1S/C28H29FN4O2.C14H12FN3.C14H19NO3.2CH4.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);2*1H4;;(H3,1,2,5);1-2H;/q;;;;;+1;;;-1/b;;;;;;;3-1+,4-2+;
InChIKeyRARGNKNJCMONLM-VPBYBUHNSA-N
MW1134.28 g/mol
LogP8.51
Rot. Bonds13

About CID 160941270

CID 160941270 (PubChem CID 160941270) has the molecular formula C58H74F2LiN17O5 and a molecular weight of 1134.28 g/mol.

Molecular Properties

Compound NameCID 160941270
PubChem CID160941270
Molecular FormulaC58H74F2LiN17O5
Molecular Weight1134.28 g/mol
Exact Mass1133.62
IUPAC Name—
SMILESC.C.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+]
InChIInChI=1S/C28H29FN4O2.C14H12FN3.C14H19NO3.2CH4.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);2*1H4;;(H3,1,2,5);1-2H;/q;;;;;+1;;;-1/b;;;;;;;3-1+,4-2+;
InChIKeyRARGNKNJCMONLM-VPBYBUHNSA-N
XLogP8.51
TPSA334.37 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001134.28
LogP ≤ 58.51
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 160941270?
The IUPAC name of CID 160941270 (CID 160941270) is not available.
What is the SMILES notation for CID 160941270?
The canonical SMILES for CID 160941270 is C.C.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 160941270?
The InChIKey is RARGNKNJCMONLM-VPBYBUHNSA-N. The full InChI is InChI=1S/C28H29FN4O2.C14H12FN3.C14H19NO3.2CH4.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);2*1H4;;(H3,1,2,5);1-2H;/q;;;;;+1;;;-1/b;;;;;;;3-1+,4-2+;.
What are the key properties of CID 160941270?
CID 160941270 has a molecular weight of 1134.28 g/mol, XLogP of 8.51, 13 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160941270 is sourced from PubChem (CID 160941270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).