CID 165009537

C61H69AlF12LiN6O7 — CID 165009537

IUPAC—
SMILESC[C@@H]1CN[C@@H](c2ccc(F)cc2)CC1OC(F)(F)F.C[C@H](CNC(=O)c1ccccc1)C(CCc1ccc(F)cc1)OC(F)(F)F.C[C@H](CNCc1ccccc1)C(CCc1ccc(F)cc1)OC(F)(F)F.Cc1cc(NC(=O)C(=O)O)cnc1N.[Al].[H-].[Li+]
InChIInChI=1S/C20H21F4NO2.C20H23F4NO.C13H15F4NO.C8H9N3O3.Al.Li.H/c1-14(13-25-19(26)16-5-3-2-4-6-16)18(27-20(22,23)24)12-9-15-7-10-17(21)11-8-15;1-15(13-25-14-17-5-3-2-4-6-17)19(26-20(22,23)24)12-9-16-7-10-18(21)11-8-16;1-8-7-18-11(6-12(8)19-13(15,16)17)9-2-4-10(14)5-3-9;1-4-2-5(3-10-6(4)9)11-7(12)8(13)14;;;/h2-8,10-11,14,18H,9,12-13H2,1H3,(H,25,26);2-8,10-11,15,19,25H,9,12-14H2,1H3;2-5,8,11-12,18H,6-7H2,1H3;2-3H,1H3,(H2,9,10)(H,11,12)(H,13,14);;;/q;;;;;+1;-1/t14-,18?;15-,19?;8-,11-,12?;;;;/m111..../s1
InChIKeyDJVFAQPCURFAPS-BODNLGHDSA-N
MW1260.16 g/mol
LogP9.95
Rot. Bonds20

About CID 165009537

CID 165009537 (PubChem CID 165009537) has the molecular formula C61H69AlF12LiN6O7 and a molecular weight of 1260.16 g/mol.

Molecular Properties

Compound NameCID 165009537
PubChem CID165009537
Molecular FormulaC61H69AlF12LiN6O7
Molecular Weight1260.16 g/mol
Exact Mass1259.50
IUPAC Name—
SMILESC[C@@H]1CN[C@@H](c2ccc(F)cc2)CC1OC(F)(F)F.C[C@H](CNC(=O)c1ccccc1)C(CCc1ccc(F)cc1)OC(F)(F)F.C[C@H](CNCc1ccccc1)C(CCc1ccc(F)cc1)OC(F)(F)F.Cc1cc(NC(=O)C(=O)O)cnc1N.[Al].[H-].[Li+]
InChIInChI=1S/C20H21F4NO2.C20H23F4NO.C13H15F4NO.C8H9N3O3.Al.Li.H/c1-14(13-25-19(26)16-5-3-2-4-6-16)18(27-20(22,23)24)12-9-15-7-10-17(21)11-8-15;1-15(13-25-14-17-5-3-2-4-6-17)19(26-20(22,23)24)12-9-16-7-10-18(21)11-8-16;1-8-7-18-11(6-12(8)19-13(15,16)17)9-2-4-10(14)5-3-9;1-4-2-5(3-10-6(4)9)11-7(12)8(13)14;;;/h2-8,10-11,14,18H,9,12-13H2,1H3,(H,25,26);2-8,10-11,15,19,25H,9,12-14H2,1H3;2-5,8,11-12,18H,6-7H2,1H3;2-3H,1H3,(H2,9,10)(H,11,12)(H,13,14);;;/q;;;;;+1;-1/t14-,18?;15-,19?;8-,11-,12?;;;;/m111..../s1
InChIKeyDJVFAQPCURFAPS-BODNLGHDSA-N
XLogP9.95
TPSA186.16 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001260.16
LogP ≤ 59.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165009537?
The IUPAC name of CID 165009537 (CID 165009537) is not available.
What is the SMILES notation for CID 165009537?
The canonical SMILES for CID 165009537 is C[C@@H]1CN[C@@H](c2ccc(F)cc2)CC1OC(F)(F)F.C[C@H](CNC(=O)c1ccccc1)C(CCc1ccc(F)cc1)OC(F)(F)F.C[C@H](CNCc1ccccc1)C(CCc1ccc(F)cc1)OC(F)(F)F.Cc1cc(NC(=O)C(=O)O)cnc1N.[Al].[H-].[Li+].
What is the InChIKey of CID 165009537?
The InChIKey is DJVFAQPCURFAPS-BODNLGHDSA-N. The full InChI is InChI=1S/C20H21F4NO2.C20H23F4NO.C13H15F4NO.C8H9N3O3.Al.Li.H/c1-14(13-25-19(26)16-5-3-2-4-6-16)18(27-20(22,23)24)12-9-15-7-10-17(21)11-8-15;1-15(13-25-14-17-5-3-2-4-6-17)19(26-20(22,23)24)12-9-16-7-10-18(21)11-8-16;1-8-7-18-11(6-12(8)19-13(15,16)17)9-2-4-10(14)5-3-9;1-4-2-5(3-10-6(4)9)11-7(12)8(13)14;;;/h2-8,10-11,14,18H,9,12-13H2,1H3,(H,25,26);2-8,10-11,15,19,25H,9,12-14H2,1H3;2-5,8,11-12,18H,6-7H2,1H3;2-3H,1H3,(H2,9,10)(H,11,12)(H,13,14);;;/q;;;;;+1;-1/t14-,18?;15-,19?;8-,11-,12?;;;;/m111..../s1.
What are the key properties of CID 165009537?
CID 165009537 has a molecular weight of 1260.16 g/mol, XLogP of 9.95, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165009537 is sourced from PubChem (CID 165009537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).