CID 77441565

C27H32Br2F3NNaSi2 — CID 77441565

IUPAC—
SMILESC[Si](C)(C)N[Si](C)(C)C.FC(F)(F)c1ccc(C(=Cc2ccc(Br)cc2)c2ccc(Br)cc2)cc1.[Na]
InChIInChI=1S/C21H13Br2F3.C6H19NSi2.Na/c22-18-9-1-14(2-10-18)13-20(16-5-11-19(23)12-6-16)15-3-7-17(8-4-15)21(24,25)26;1-8(2,3)7-9(4,5)6;/h1-13H;7H,1-6H3;
InChIKeyRJULIIGQDSBVDL-UHFFFAOYSA-N
MW666.52 g/mol
LogP9.68
Rot. Bonds5

About CID 77441565

CID 77441565 (PubChem CID 77441565) has the molecular formula C27H32Br2F3NNaSi2 and a molecular weight of 666.52 g/mol.

Molecular Properties

Compound NameCID 77441565
PubChem CID77441565
Molecular FormulaC27H32Br2F3NNaSi2
Molecular Weight666.52 g/mol
Exact Mass664.03
IUPAC Name—
SMILESC[Si](C)(C)N[Si](C)(C)C.FC(F)(F)c1ccc(C(=Cc2ccc(Br)cc2)c2ccc(Br)cc2)cc1.[Na]
InChIInChI=1S/C21H13Br2F3.C6H19NSi2.Na/c22-18-9-1-14(2-10-18)13-20(16-5-11-19(23)12-6-16)15-3-7-17(8-4-15)21(24,25)26;1-8(2,3)7-9(4,5)6;/h1-13H;7H,1-6H3;
InChIKeyRJULIIGQDSBVDL-UHFFFAOYSA-N
XLogP9.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.52
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(trifluoromethyl)-4-[(Z)-2-[4-[1-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-1-[4-[(Z)-2-[4-(trifluoromethyl)phenyl]-2-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 177464868
4-[2-(4-bromophenyl)-1-(4-hydroxyphenyl)ethenyl]phenol
CID 14065280
1-[2,2-bis(4-methoxyphenyl)ethenyl]-4-bromobenzene
CID 66556000
(Z)-1-[4-(trifluoromethyl)phenyl]-N-trimethylsilylprop-1-en-1-amine
CID 134992779
4-bromo-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 7768186
1-[2,2-bis(4-fluorophenyl)ethenyl]-4-tert-butylbenzene
CID 71055530
2-[1,2-bis(4-bromophenyl)ethenyl]-6-methylpyridine
CID 175208899
4-[2-(4-tert-butylphenyl)-1-(4-hydroxyphenyl)ethenyl]phenol
CID 148506571
(Z)-4-[4-[(Z)-3-oxo-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenyl]-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 90047932
(4-bromophenyl)-[4-(trifluoromethyl)phenyl]methanol
CID 61100365
(E)-2-(methylamino)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 138624935
trimethyl-[(1E,5E)-1-[4-(trifluoromethyl)phenyl]-5-trimethylsilylhepta-1,5-dien-3-yn-2-yl]silane
CID 53310772

Frequently Asked Questions

What is the IUPAC name of CID 77441565?
The IUPAC name of CID 77441565 (CID 77441565) is not available.
What is the SMILES notation for CID 77441565?
The canonical SMILES for CID 77441565 is C[Si](C)(C)N[Si](C)(C)C.FC(F)(F)c1ccc(C(=Cc2ccc(Br)cc2)c2ccc(Br)cc2)cc1.[Na].
What is the InChIKey of CID 77441565?
The InChIKey is RJULIIGQDSBVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Br2F3.C6H19NSi2.Na/c22-18-9-1-14(2-10-18)13-20(16-5-11-19(23)12-6-16)15-3-7-17(8-4-15)21(24,25)26;1-8(2,3)7-9(4,5)6;/h1-13H;7H,1-6H3;.
What are the key properties of CID 77441565?
CID 77441565 has a molecular weight of 666.52 g/mol, XLogP of 9.68, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 77441565 is sourced from PubChem (CID 77441565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).