CID 158151639

C59H55B3BrF5IKN5O13 — CID 158151639

IUPAC—
SMILESC.C=C(C)c1ccc(F)c2[nH]c(C(=O)OC)cc12.CC(O)c1ccc(F)c2[nH]c(C(=O)O)cc12.COC(=O)c1cc2c(Br)ccc(F)c2[nH]1.COC(=O)c1cc2c(C(C)=O)ccc(F)c2[nH]1.COC(=O)c1cc2c(C(C)O)ccc(F)c2[nH]1.[B-].[B].[B]I.[K+]
InChIInChI=1S/C13H12FNO2.C12H12FNO3.C12H10FNO3.C11H10FNO3.C10H7BrFNO2.CH4.BI.2B.K/c1-7(2)8-4-5-10(14)12-9(8)6-11(15-12)13(16)17-3;2*1-6(15)7-3-4-9(13)11-8(7)5-10(14-11)12(16)17-2;1-5(14)6-2-3-8(12)10-7(6)4-9(13-10)11(15)16;1-15-10(14)8-4-5-6(11)2-3-7(12)9(5)13-8;;1-2;;;/h4-6,15H,1H2,2-3H3;3-6,14-15H,1-2H3;3-5,14H,1-2H3;2-5,13-14H,1H3,(H,15,16);2-4,13H,1H3;1H4;;;;/q;;;;;;;;-1;+1
InChIKeyMEZHBPKSRSGVFR-UHFFFAOYSA-N
MW1415.44 g/mol
LogP9.87
Rot. Bonds9

About CID 158151639

CID 158151639 (PubChem CID 158151639) has the molecular formula C59H55B3BrF5IKN5O13 and a molecular weight of 1415.44 g/mol.

Molecular Properties

Compound NameCID 158151639
PubChem CID158151639
Molecular FormulaC59H55B3BrF5IKN5O13
Molecular Weight1415.44 g/mol
Exact Mass1414.19
IUPAC Name—
SMILESC.C=C(C)c1ccc(F)c2[nH]c(C(=O)OC)cc12.CC(O)c1ccc(F)c2[nH]c(C(=O)O)cc12.COC(=O)c1cc2c(Br)ccc(F)c2[nH]1.COC(=O)c1cc2c(C(C)=O)ccc(F)c2[nH]1.COC(=O)c1cc2c(C(C)O)ccc(F)c2[nH]1.[B-].[B].[B]I.[K+]
InChIInChI=1S/C13H12FNO2.C12H12FNO3.C12H10FNO3.C11H10FNO3.C10H7BrFNO2.CH4.BI.2B.K/c1-7(2)8-4-5-10(14)12-9(8)6-11(15-12)13(16)17-3;2*1-6(15)7-3-4-9(13)11-8(7)5-10(14-11)12(16)17-2;1-5(14)6-2-3-8(12)10-7(6)4-9(13-10)11(15)16;1-15-10(14)8-4-5-6(11)2-3-7(12)9(5)13-8;;1-2;;;/h4-6,15H,1H2,2-3H3;3-6,14-15H,1-2H3;3-5,14H,1-2H3;2-5,13-14H,1H3,(H,15,16);2-4,13H,1H3;1H4;;;;/q;;;;;;;;-1;+1
InChIKeyMEZHBPKSRSGVFR-UHFFFAOYSA-N
XLogP9.87
TPSA278.98 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001415.44
LogP ≤ 59.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze CID 158151639 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 158151639?
The IUPAC name of CID 158151639 (CID 158151639) is not available.
What is the SMILES notation for CID 158151639?
The canonical SMILES for CID 158151639 is C.C=C(C)c1ccc(F)c2[nH]c(C(=O)OC)cc12.CC(O)c1ccc(F)c2[nH]c(C(=O)O)cc12.COC(=O)c1cc2c(Br)ccc(F)c2[nH]1.COC(=O)c1cc2c(C(C)=O)ccc(F)c2[nH]1.COC(=O)c1cc2c(C(C)O)ccc(F)c2[nH]1.[B-].[B].[B]I.[K+].
What is the InChIKey of CID 158151639?
The InChIKey is MEZHBPKSRSGVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2.C12H12FNO3.C12H10FNO3.C11H10FNO3.C10H7BrFNO2.CH4.BI.2B.K/c1-7(2)8-4-5-10(14)12-9(8)6-11(15-12)13(16)17-3;2*1-6(15)7-3-4-9(13)11-8(7)5-10(14-11)12(16)17-2;1-5(14)6-2-3-8(12)10-7(6)4-9(13-10)11(15)16;1-15-10(14)8-4-5-6(11)2-3-7(12)9(5)13-8;;1-2;;;/h4-6,15H,1H2,2-3H3;3-6,14-15H,1-2H3;3-5,14H,1-2H3;2-5,13-14H,1H3,(H,15,16);2-4,13H,1H3;1H4;;;;/q;;;;;;;;-1;+1.
What are the key properties of CID 158151639?
CID 158151639 has a molecular weight of 1415.44 g/mol, XLogP of 9.87, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158151639 is sourced from PubChem (CID 158151639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).