CID 159989032

C76H68BF13NaO4 — CID 159989032

IUPAC—
SMILESCCCc1ccc(-c2cc(F)c(C=O)c(F)c2)cc1.CCCc1ccc(-c2cc(F)c(CO)c(F)c2)cc1.CCCc1ccc(-c2cc(F)c(COc3cc(F)c(F)c(F)c3)c(F)c2)cc1.CCCc1ccc(-c2cc(F)cc(F)c2)cc1.Cc1c(F)cc(O)cc1F.[B].[H-].[Na+]
InChIInChI=1S/C22H17F5O.C16H16F2O.C16H14F2O.C15H14F2.C7H6F2O.B.Na.H/c1-2-3-13-4-6-14(7-5-13)15-8-18(23)17(19(24)9-15)12-28-16-10-20(25)22(27)21(26)11-16;2*1-2-3-11-4-6-12(7-5-11)13-8-15(17)14(10-19)16(18)9-13;1-2-3-11-4-6-12(7-5-11)13-8-14(16)10-15(17)9-13;1-4-6(8)2-5(10)3-7(4)9;;;/h4-11H,2-3,12H2,1H3;4-9,19H,2-3,10H2,1H3;4-10H,2-3H2,1H3;4-10H,2-3H2,1H3;2-3,10H,1H3;;;/q;;;;;;+1;-1
InChIKeyBZZRULUKVZGGNT-UHFFFAOYSA-N
MW1326.15 g/mol
LogP18.35
Rot. Bonds17

About CID 159989032

CID 159989032 (PubChem CID 159989032) has the molecular formula C76H68BF13NaO4 and a molecular weight of 1326.15 g/mol.

Molecular Properties

Compound NameCID 159989032
PubChem CID159989032
Molecular FormulaC76H68BF13NaO4
Molecular Weight1326.15 g/mol
Exact Mass1325.49
IUPAC Name—
SMILESCCCc1ccc(-c2cc(F)c(C=O)c(F)c2)cc1.CCCc1ccc(-c2cc(F)c(CO)c(F)c2)cc1.CCCc1ccc(-c2cc(F)c(COc3cc(F)c(F)c(F)c3)c(F)c2)cc1.CCCc1ccc(-c2cc(F)cc(F)c2)cc1.Cc1c(F)cc(O)cc1F.[B].[H-].[Na+]
InChIInChI=1S/C22H17F5O.C16H16F2O.C16H14F2O.C15H14F2.C7H6F2O.B.Na.H/c1-2-3-13-4-6-14(7-5-13)15-8-18(23)17(19(24)9-15)12-28-16-10-20(25)22(27)21(26)11-16;2*1-2-3-11-4-6-12(7-5-11)13-8-15(17)14(10-19)16(18)9-13;1-2-3-11-4-6-12(7-5-11)13-8-14(16)10-15(17)9-13;1-4-6(8)2-5(10)3-7(4)9;;;/h4-11H,2-3,12H2,1H3;4-9,19H,2-3,10H2,1H3;4-10H,2-3H2,1H3;4-10H,2-3H2,1H3;2-3,10H,1H3;;;/q;;;;;;+1;-1
InChIKeyBZZRULUKVZGGNT-UHFFFAOYSA-N
XLogP18.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001326.15
LogP ≤ 518.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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1,2,3-trifluoro-5-[[4-(4-propylphenyl)phenoxy]methyl]benzene
CID 90411734
1,3-difluoro-5-(4-propylphenyl)-2-(3,4,5-trifluorophenyl)benzene
CID 86196386
1-fluoro-2,3-dimethyl-5-(4-propylphenyl)benzene
CID 143260820
1,3-difluoro-2-methyl-5-[[4-(4-methylphenyl)phenyl]methoxy]benzene
CID 118908563
2-[(3,5-difluoro-4-methylphenoxy)methyl]-1,3-difluoro-5-[4-(4-methylcyclohexyl)phenyl]benzene
CID 145013180
(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
CID 19035307
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145
CID 159241908
CID 159241908
1-chloro-2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylphenyl)benzene
CID 76660571
1,3,4-trifluoro-2-methyl-5-(4-propylphenyl)benzene
CID 54541075

Frequently Asked Questions

What is the IUPAC name of CID 159989032?
The IUPAC name of CID 159989032 (CID 159989032) is not available.
What is the SMILES notation for CID 159989032?
The canonical SMILES for CID 159989032 is CCCc1ccc(-c2cc(F)c(C=O)c(F)c2)cc1.CCCc1ccc(-c2cc(F)c(CO)c(F)c2)cc1.CCCc1ccc(-c2cc(F)c(COc3cc(F)c(F)c(F)c3)c(F)c2)cc1.CCCc1ccc(-c2cc(F)cc(F)c2)cc1.Cc1c(F)cc(O)cc1F.[B].[H-].[Na+].
What is the InChIKey of CID 159989032?
The InChIKey is BZZRULUKVZGGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F5O.C16H16F2O.C16H14F2O.C15H14F2.C7H6F2O.B.Na.H/c1-2-3-13-4-6-14(7-5-13)15-8-18(23)17(19(24)9-15)12-28-16-10-20(25)22(27)21(26)11-16;2*1-2-3-11-4-6-12(7-5-11)13-8-15(17)14(10-19)16(18)9-13;1-2-3-11-4-6-12(7-5-11)13-8-14(16)10-15(17)9-13;1-4-6(8)2-5(10)3-7(4)9;;;/h4-11H,2-3,12H2,1H3;4-9,19H,2-3,10H2,1H3;4-10H,2-3H2,1H3;4-10H,2-3H2,1H3;2-3,10H,1H3;;;/q;;;;;;+1;-1.
What are the key properties of CID 159989032?
CID 159989032 has a molecular weight of 1326.15 g/mol, XLogP of 18.35, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159989032 is sourced from PubChem (CID 159989032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).