CID 157489570

C107H162B2Br2F2N14NaO10S — CID 157489570

IUPAC—
SMILESC.C.C.C.C.C.C.C.C.C/B=N/SC#N.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+]
InChIInChI=1S/C19H25BrN2O2.C19H25FN2O2.C14H17BrN2O.C14H17FN2O.C14H18N2O.C14H16N2O.C2H3BN2S.C2H4O2.9CH4.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;1-3-5-6-2-4;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;1H3,(H,3,4);9*1H4;;;/q;;;;;;;;;;;;;;;;;;+1;-1
InChIKeyKHPRNORARQAPPM-UHFFFAOYSA-N
MW2079.05 g/mol
LogP25.88
Rot. Bonds35

About CID 157489570

CID 157489570 (PubChem CID 157489570) has the molecular formula C107H162B2Br2F2N14NaO10S and a molecular weight of 2079.05 g/mol.

Molecular Properties

Compound NameCID 157489570
PubChem CID157489570
Molecular FormulaC107H162B2Br2F2N14NaO10S
Molecular Weight2079.05 g/mol
Exact Mass2076.07
IUPAC Name—
SMILESC.C.C.C.C.C.C.C.C.C/B=N/SC#N.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+]
InChIInChI=1S/C19H25BrN2O2.C19H25FN2O2.C14H17BrN2O.C14H17FN2O.C14H18N2O.C14H16N2O.C2H3BN2S.C2H4O2.9CH4.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;1-3-5-6-2-4;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;1H3,(H,3,4);9*1H4;;;/q;;;;;;;;;;;;;;;;;;+1;-1
InChIKeyKHPRNORARQAPPM-UHFFFAOYSA-N
XLogP25.88
TPSA295.05 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds35
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002079.05
LogP ≤ 525.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157489570?
The IUPAC name of CID 157489570 (CID 157489570) is not available.
What is the SMILES notation for CID 157489570?
The canonical SMILES for CID 157489570 is C.C.C.C.C.C.C.C.C.C/B=N/SC#N.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 157489570?
The InChIKey is KHPRNORARQAPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O2.C19H25FN2O2.C14H17BrN2O.C14H17FN2O.C14H18N2O.C14H16N2O.C2H3BN2S.C2H4O2.9CH4.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;1-3-5-6-2-4;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;1H3,(H,3,4);9*1H4;;;/q;;;;;;;;;;;;;;;;;;+1;-1.
What are the key properties of CID 157489570?
CID 157489570 has a molecular weight of 2079.05 g/mol, XLogP of 25.88, 35 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157489570 is sourced from PubChem (CID 157489570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).