CID 161155429

C67H59B2BrCl3F11N4NaO9 — CID 161155429

IUPAC—
SMILESCC1(C)OB(c2ccc(C3(C(=O)Cc4ccc(F)cc4)COC3)cc2)OC1(C)C.Cc1cnc(-c2ccc(C3(C(=O)Cc4ccc(F)cc4)COC3)cc2)c(CO)c1.FC(F)(F)c1cnc(Cl)c(Br)c1.O=Cc1cc(C(F)(F)F)cnc1Cl.OCc1cc(C(F)(F)F)cnc1Cl.[B].[H-].[Na+]
InChIInChI=1S/C24H22FNO3.C23H26BFO4.C7H5ClF3NO.C7H3ClF3NO.C6H2BrClF3N.B.Na.H/c1-16-10-19(13-27)23(26-12-16)18-4-6-20(7-5-18)24(14-29-15-24)22(28)11-17-2-8-21(25)9-3-17;1-21(2)22(3,4)29-24(28-21)18-9-7-17(8-10-18)23(14-27-15-23)20(26)13-16-5-11-19(25)12-6-16;2*8-6-4(3-13)1-5(2-12-6)7(9,10)11;7-4-1-3(6(9,10)11)2-12-5(4)8;;;/h2-10,12,27H,11,13-15H2,1H3;5-12H,13-15H2,1-4H3;1-2,13H,3H2;1-3H;1-2H;;;/q;;;;;;+1;-1
InChIKeyWNAFJIKPLFHQAG-UHFFFAOYSA-N
MW1504.08 g/mol
LogP12.04
Rot. Bonds13

About CID 161155429

CID 161155429 (PubChem CID 161155429) has the molecular formula C67H59B2BrCl3F11N4NaO9 and a molecular weight of 1504.08 g/mol.

Molecular Properties

Compound NameCID 161155429
PubChem CID161155429
Molecular FormulaC67H59B2BrCl3F11N4NaO9
Molecular Weight1504.08 g/mol
Exact Mass1501.24
IUPAC Name—
SMILESCC1(C)OB(c2ccc(C3(C(=O)Cc4ccc(F)cc4)COC3)cc2)OC1(C)C.Cc1cnc(-c2ccc(C3(C(=O)Cc4ccc(F)cc4)COC3)cc2)c(CO)c1.FC(F)(F)c1cnc(Cl)c(Br)c1.O=Cc1cc(C(F)(F)F)cnc1Cl.OCc1cc(C(F)(F)F)cnc1Cl.[B].[H-].[Na+]
InChIInChI=1S/C24H22FNO3.C23H26BFO4.C7H5ClF3NO.C7H3ClF3NO.C6H2BrClF3N.B.Na.H/c1-16-10-19(13-27)23(26-12-16)18-4-6-20(7-5-18)24(14-29-15-24)22(28)11-17-2-8-21(25)9-3-17;1-21(2)22(3,4)29-24(28-21)18-9-7-17(8-10-18)23(14-27-15-23)20(26)13-16-5-11-19(25)12-6-16;2*8-6-4(3-13)1-5(2-12-6)7(9,10)11;7-4-1-3(6(9,10)11)2-12-5(4)8;;;/h2-10,12,27H,11,13-15H2,1H3;5-12H,13-15H2,1-4H3;1-2,13H,3H2;1-3H;1-2H;;;/q;;;;;;+1;-1
InChIKeyWNAFJIKPLFHQAG-UHFFFAOYSA-N
XLogP12.04
TPSA180.15 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001504.08
LogP ≤ 512.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161155429?
The IUPAC name of CID 161155429 (CID 161155429) is not available.
What is the SMILES notation for CID 161155429?
The canonical SMILES for CID 161155429 is CC1(C)OB(c2ccc(C3(C(=O)Cc4ccc(F)cc4)COC3)cc2)OC1(C)C.Cc1cnc(-c2ccc(C3(C(=O)Cc4ccc(F)cc4)COC3)cc2)c(CO)c1.FC(F)(F)c1cnc(Cl)c(Br)c1.O=Cc1cc(C(F)(F)F)cnc1Cl.OCc1cc(C(F)(F)F)cnc1Cl.[B].[H-].[Na+].
What is the InChIKey of CID 161155429?
The InChIKey is WNAFJIKPLFHQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO3.C23H26BFO4.C7H5ClF3NO.C7H3ClF3NO.C6H2BrClF3N.B.Na.H/c1-16-10-19(13-27)23(26-12-16)18-4-6-20(7-5-18)24(14-29-15-24)22(28)11-17-2-8-21(25)9-3-17;1-21(2)22(3,4)29-24(28-21)18-9-7-17(8-10-18)23(14-27-15-23)20(26)13-16-5-11-19(25)12-6-16;2*8-6-4(3-13)1-5(2-12-6)7(9,10)11;7-4-1-3(6(9,10)11)2-12-5(4)8;;;/h2-10,12,27H,11,13-15H2,1H3;5-12H,13-15H2,1-4H3;1-2,13H,3H2;1-3H;1-2H;;;/q;;;;;;+1;-1.
What are the key properties of CID 161155429?
CID 161155429 has a molecular weight of 1504.08 g/mol, XLogP of 12.04, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161155429 is sourced from PubChem (CID 161155429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).