CID 158300595

C86H74BBrF4MgN12NaO4 — CID 158300595

IUPAC—
SMILESCC(=O)c1cnc2ccc(-c3cccnc3-c3ccc(F)c(C)c3)cn12.CC(=O)c1cnc2ccc(-c3cccnc3-c3ccc(F)c(C)c3)cn12.Cc1cc(-c2ncccc2-c2ccc3ncc(C(C)(C)O)n3c2)ccc1F.Cc1cc(-c2ncccc2-c2ccc3ncc(C(C)O)n3c2)ccc1F.[B].[Br-].[CH3-].[H-].[Mg+2].[Na+]
InChIInChI=1S/C22H20FN3O.C21H18FN3O.2C21H16FN3O.CH3.B.BrH.Mg.Na.H/c1-14-11-15(6-8-18(14)23)21-17(5-4-10-24-21)16-7-9-20-25-12-19(22(2,3)27)26(20)13-16;3*1-13-10-15(5-7-18(13)22)21-17(4-3-9-23-21)16-6-8-20-24-11-19(14(2)26)25(20)12-16;;;;;;/h4-13,27H,1-3H3;3-12,14,26H,1-2H3;2*3-12H,1-2H3;1H3;;1H;;;/q;;;;-1;;;+2;+1;-1/p-1
InChIKeyFKZZELTWOOQRSF-UHFFFAOYSA-M
MW1553.62 g/mol
LogP12.54
Rot. Bonds12

About CID 158300595

CID 158300595 (PubChem CID 158300595) has the molecular formula C86H74BBrF4MgN12NaO4 and a molecular weight of 1553.62 g/mol.

Molecular Properties

Compound NameCID 158300595
PubChem CID158300595
Molecular FormulaC86H74BBrF4MgN12NaO4
Molecular Weight1553.62 g/mol
Exact Mass1551.49
IUPAC Name—
SMILESCC(=O)c1cnc2ccc(-c3cccnc3-c3ccc(F)c(C)c3)cn12.CC(=O)c1cnc2ccc(-c3cccnc3-c3ccc(F)c(C)c3)cn12.Cc1cc(-c2ncccc2-c2ccc3ncc(C(C)(C)O)n3c2)ccc1F.Cc1cc(-c2ncccc2-c2ccc3ncc(C(C)O)n3c2)ccc1F.[B].[Br-].[CH3-].[H-].[Mg+2].[Na+]
InChIInChI=1S/C22H20FN3O.C21H18FN3O.2C21H16FN3O.CH3.B.BrH.Mg.Na.H/c1-14-11-15(6-8-18(14)23)21-17(5-4-10-24-21)16-7-9-20-25-12-19(22(2,3)27)26(20)13-16;3*1-13-10-15(5-7-18(13)22)21-17(4-3-9-23-21)16-6-8-20-24-11-19(14(2)26)25(20)12-16;;;;;;/h4-13,27H,1-3H3;3-12,14,26H,1-2H3;2*3-12H,1-2H3;1H3;;1H;;;/q;;;;-1;;;+2;+1;-1/p-1
InChIKeyFKZZELTWOOQRSF-UHFFFAOYSA-M
XLogP12.54
TPSA195.36 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001553.62
LogP ≤ 512.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158300595?
The IUPAC name of CID 158300595 (CID 158300595) is not available.
What is the SMILES notation for CID 158300595?
The canonical SMILES for CID 158300595 is CC(=O)c1cnc2ccc(-c3cccnc3-c3ccc(F)c(C)c3)cn12.CC(=O)c1cnc2ccc(-c3cccnc3-c3ccc(F)c(C)c3)cn12.Cc1cc(-c2ncccc2-c2ccc3ncc(C(C)(C)O)n3c2)ccc1F.Cc1cc(-c2ncccc2-c2ccc3ncc(C(C)O)n3c2)ccc1F.[B].[Br-].[CH3-].[H-].[Mg+2].[Na+].
What is the InChIKey of CID 158300595?
The InChIKey is FKZZELTWOOQRSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20FN3O.C21H18FN3O.2C21H16FN3O.CH3.B.BrH.Mg.Na.H/c1-14-11-15(6-8-18(14)23)21-17(5-4-10-24-21)16-7-9-20-25-12-19(22(2,3)27)26(20)13-16;3*1-13-10-15(5-7-18(13)22)21-17(4-3-9-23-21)16-6-8-20-24-11-19(14(2)26)25(20)12-16;;;;;;/h4-13,27H,1-3H3;3-12,14,26H,1-2H3;2*3-12H,1-2H3;1H3;;1H;;;/q;;;;-1;;;+2;+1;-1/p-1.
What are the key properties of CID 158300595?
CID 158300595 has a molecular weight of 1553.62 g/mol, XLogP of 12.54, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158300595 is sourced from PubChem (CID 158300595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).