CID 157062687

C96H123BBr2F2N12NaO10 — CID 157062687

IUPAC—
SMILESCC(=O)O.CCCCn1c(-c2ccccc2)nc(Br)c1CO.CCCCn1c(-c2ccccc2)nc(Br)c1COC1CCCCO1.CCCCn1c(-c2ccccc2)nc(F)c1CO.CCCCn1c(-c2ccccc2)nc(F)c1COC1CCCCO1.CCCCn1c(C=O)cnc1-c1ccccc1.CCCCn1c(CO)cnc1-c1ccccc1.[B].[H-].[Na+]
InChIInChI=1S/C19H25BrN2O2.C19H25FN2O2.C14H17BrN2O.C14H17FN2O.C14H18N2O.C14H16N2O.C2H4O2.B.Na.H/c2*1-2-3-12-22-16(14-24-17-11-7-8-13-23-17)18(20)21-19(22)15-9-5-4-6-10-15;2*1-2-3-9-17-12(10-18)13(15)16-14(17)11-7-5-4-6-8-11;2*1-2-3-9-16-13(11-17)10-15-14(16)12-7-5-4-6-8-12;1-2(3)4;;;/h2*4-6,9-10,17H,2-3,7-8,11-14H2,1H3;2*4-8,18H,2-3,9-10H2,1H3;4-8,10,17H,2-3,9,11H2,1H3;4-8,10-11H,2-3,9H2,1H3;1H3,(H,3,4);;;/q;;;;;;;;+1;-1
InChIKeyFSOFPINMFARVQC-UHFFFAOYSA-N
MW1836.72 g/mol
LogP19.11
Rot. Bonds34

About CID 157062687

CID 157062687 (PubChem CID 157062687) has the molecular formula C96H123BBr2F2N12NaO10 and a molecular weight of 1836.72 g/mol.

Molecular Properties

Compound NameCID 157062687
PubChem CID157062687
Molecular FormulaC96H123BBr2F2N12NaO10
Molecular Weight1836.72 g/mol
Exact Mass1833.78
IUPAC Name—
SMILESCC(=O)O.CCCCn1c(-c2ccccc2)nc(Br)c1CO.CCCCn1c(-c2ccccc2)nc(Br)c1COC1CCCCO1.CCCCn1c(-c2ccccc2)nc(F)c1CO.CCCCn1c(-c2ccccc2)nc(F)c1COC1CCCCO1.CCCCn1c(C=O)cnc1-c1ccccc1.CCCCn1c(CO)cnc1-c1ccccc1.[B].[H-].[Na+]
InChIInChI=1S/C19H25BrN2O2.C19H25FN2O2.C14H17BrN2O.C14H17FN2O.C14H18N2O.C14H16N2O.C2H4O2.B.Na.H/c2*1-2-3-12-22-16(14-24-17-11-7-8-13-23-17)18(20)21-19(22)15-9-5-4-6-10-15;2*1-2-3-9-17-12(10-18)13(15)16-14(17)11-7-5-4-6-8-11;2*1-2-3-9-16-13(11-17)10-15-14(16)12-7-5-4-6-8-12;1-2(3)4;;;/h2*4-6,9-10,17H,2-3,7-8,11-14H2,1H3;2*4-8,18H,2-3,9-10H2,1H3;4-8,10,17H,2-3,9,11H2,1H3;4-8,10-11H,2-3,9H2,1H3;1H3,(H,3,4);;;/q;;;;;;;;+1;-1
InChIKeyFSOFPINMFARVQC-UHFFFAOYSA-N
XLogP19.11
TPSA258.90 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001836.72
LogP ≤ 519.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

CID 157489570
CID 157489570
ethyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propan-2-yl 2-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 158219705
ethyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 160324535
ethyl 2-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;ethyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 5-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;methyl 2,5-dibromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;propan-2-yl 2-bromo-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 161588639

Frequently Asked Questions

What is the IUPAC name of CID 157062687?
The IUPAC name of CID 157062687 (CID 157062687) is not available.
What is the SMILES notation for CID 157062687?
The canonical SMILES for CID 157062687 is CC(=O)O.CCCCn1c(-c2ccccc2)nc(Br)c1CO.CCCCn1c(-c2ccccc2)nc(Br)c1COC1CCCCO1.CCCCn1c(-c2ccccc2)nc(F)c1CO.CCCCn1c(-c2ccccc2)nc(F)c1COC1CCCCO1.CCCCn1c(C=O)cnc1-c1ccccc1.CCCCn1c(CO)cnc1-c1ccccc1.[B].[H-].[Na+].
What is the InChIKey of CID 157062687?
The InChIKey is FSOFPINMFARVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O2.C19H25FN2O2.C14H17BrN2O.C14H17FN2O.C14H18N2O.C14H16N2O.C2H4O2.B.Na.H/c2*1-2-3-12-22-16(14-24-17-11-7-8-13-23-17)18(20)21-19(22)15-9-5-4-6-10-15;2*1-2-3-9-17-12(10-18)13(15)16-14(17)11-7-5-4-6-8-11;2*1-2-3-9-16-13(11-17)10-15-14(16)12-7-5-4-6-8-12;1-2(3)4;;;/h2*4-6,9-10,17H,2-3,7-8,11-14H2,1H3;2*4-8,18H,2-3,9-10H2,1H3;4-8,10,17H,2-3,9,11H2,1H3;4-8,10-11H,2-3,9H2,1H3;1H3,(H,3,4);;;/q;;;;;;;;+1;-1.
What are the key properties of CID 157062687?
CID 157062687 has a molecular weight of 1836.72 g/mol, XLogP of 19.11, 34 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157062687 is sourced from PubChem (CID 157062687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).