CID 159241908

C66H157BBrF11O3 — CID 159241908

IUPAC—
SMILESC.C.CCCc1ccc(-c2cc(F)c(/C=C/C(F)(F)F)c(F)c2)cc1.CCCc1ccc(-c2cc(F)c(C=O)c(F)c2)cc1.CCCc1ccc(-c2cc(F)cc(F)c2)cc1.CCCc1ccc(B(O)O)cc1.Fc1cc(F)cc(Br)c1.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H].[H][3H]
InChIInChI=1S/C18H15F5.C16H14F2O.C15H14F2.C9H13BO2.C6H3BrF2.2CH4.45H2/c1-2-3-12-4-6-13(7-5-12)14-10-16(19)15(17(20)11-14)8-9-18(21,22)23;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;1-2-3-8-4-6-9(7-5-8)10(11)12;7-4-1-5(8)3-6(9)2-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-11H,2-3H2,1H3;4-10H,2-3H2,1H3;4-10H,2-3H2,1H3;4-7,11-12H,2-3H2,1H3;1-3H;2*1H4;45*1H/b9-8+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;;;43*1+2T;2*1+2
InChIKeyKUEXRBLMAOWRMY-UZNXOBPRSA-N
MW1475.38 g/mol
LogP30.53
Rot. Bonds14

About CID 159241908

CID 159241908 (PubChem CID 159241908) has the molecular formula C66H157BBrF11O3 and a molecular weight of 1475.38 g/mol.

Molecular Properties

Compound NameCID 159241908
PubChem CID159241908
Molecular FormulaC66H157BBrF11O3
Molecular Weight1475.38 g/mol
Exact Mass1473.85
IUPAC Name—
SMILESC.C.CCCc1ccc(-c2cc(F)c(/C=C/C(F)(F)F)c(F)c2)cc1.CCCc1ccc(-c2cc(F)c(C=O)c(F)c2)cc1.CCCc1ccc(-c2cc(F)cc(F)c2)cc1.CCCc1ccc(B(O)O)cc1.Fc1cc(F)cc(Br)c1.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H].[H][3H]
InChIInChI=1S/C18H15F5.C16H14F2O.C15H14F2.C9H13BO2.C6H3BrF2.2CH4.45H2/c1-2-3-12-4-6-13(7-5-12)14-10-16(19)15(17(20)11-14)8-9-18(21,22)23;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;1-2-3-8-4-6-9(7-5-8)10(11)12;7-4-1-5(8)3-6(9)2-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-11H,2-3H2,1H3;4-10H,2-3H2,1H3;4-10H,2-3H2,1H3;4-7,11-12H,2-3H2,1H3;1-3H;2*1H4;45*1H/b9-8+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;;;43*1+2T;2*1+2
InChIKeyKUEXRBLMAOWRMY-UZNXOBPRSA-N
XLogP30.53
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001475.38
LogP ≤ 530.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 59247083
2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-(4-heptylphenyl)benzene
CID 59247155
2-[2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]ethynyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 59246800
2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-[2-(4-methylphenyl)ethyl]benzene
CID 162555856
1,3-difluoro-5-(4-methylphenyl)-2-(3,3,3-trifluoroprop-1-enyl)benzene;ethane
CID 143726986
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CID 159752416
5-[4-(4-ethylphenyl)-2-fluorophenyl]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247520
1-bromo-4-propylbenzene;[4-[(2,6-difluoro-4-propylphenoxy)methyl]phenyl]boronic acid
CID 158865853
2-[chloro(difluoro)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654125
1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247002
2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-(2-fluoro-4-propylphenyl)pyrimidine
CID 59247662

Frequently Asked Questions

What is the IUPAC name of CID 159241908?
The IUPAC name of CID 159241908 (CID 159241908) is not available.
What is the SMILES notation for CID 159241908?
The canonical SMILES for CID 159241908 is C.C.CCCc1ccc(-c2cc(F)c(/C=C/C(F)(F)F)c(F)c2)cc1.CCCc1ccc(-c2cc(F)c(C=O)c(F)c2)cc1.CCCc1ccc(-c2cc(F)cc(F)c2)cc1.CCCc1ccc(B(O)O)cc1.Fc1cc(F)cc(Br)c1.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H].[H][3H].
What is the InChIKey of CID 159241908?
The InChIKey is KUEXRBLMAOWRMY-UZNXOBPRSA-N. The full InChI is InChI=1S/C18H15F5.C16H14F2O.C15H14F2.C9H13BO2.C6H3BrF2.2CH4.45H2/c1-2-3-12-4-6-13(7-5-12)14-10-16(19)15(17(20)11-14)8-9-18(21,22)23;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;1-2-3-8-4-6-9(7-5-8)10(11)12;7-4-1-5(8)3-6(9)2-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-11H,2-3H2,1H3;4-10H,2-3H2,1H3;4-10H,2-3H2,1H3;4-7,11-12H,2-3H2,1H3;1-3H;2*1H4;45*1H/b9-8+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;;;43*1+2T;2*1+2.
What are the key properties of CID 159241908?
CID 159241908 has a molecular weight of 1475.38 g/mol, XLogP of 30.53, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159241908 is sourced from PubChem (CID 159241908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).