4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]-N,N-bis[4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]phenyl]aniline

C54H54F3N — CID 59838894

IUPAC4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]-N,N-bis[4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]phenyl]aniline
SMILESCC(C)(C)c1cc(/C=C/c2ccc(N(c3ccc(/C=C/c4ccc(F)c(C(C)(C)C)c4)cc3)c3ccc(/C=C/c4ccc(F)c(C(C)(C)C)c4)cc3)cc2)ccc1F
InChIInChI=1S/C54H54F3N/c1-52(2,3)46-34-40(22-31-49(46)55)13-10-37-16-25-43(26-17-37)58(44-27-18-38(19-28-44)11-14-41-23-32-50(56)47(35-41)53(4,5)6)45-29-20-39(21-30-45)12-15-42-24-33-51(57)48(36-42)54(7,8)9/h10-36H,1-9H3/b13-10+,14-11+,15-12+
InChIKeyZLWLRJPPTMJOSA-DZURWXOBSA-N
MW774.03 g/mol
LogP15.98
Rot. Bonds9

About 4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]-N,N-bis[4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]phenyl]aniline

4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]-N,N-bis[4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]phenyl]aniline (PubChem CID 59838894) has the molecular formula C54H54F3N and a molecular weight of 774.03 g/mol. Its IUPAC name is 4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]-N,N-bis[4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]phenyl]aniline.

Molecular Properties

Compound Name4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]-N,N-bis[4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]phenyl]aniline
PubChem CID59838894
Molecular FormulaC54H54F3N
Molecular Weight774.03 g/mol
Exact Mass773.42
IUPAC Name4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]-N,N-bis[4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]phenyl]aniline
SMILESCC(C)(C)c1cc(/C=C/c2ccc(N(c3ccc(/C=C/c4ccc(F)c(C(C)(C)C)c4)cc3)c3ccc(/C=C/c4ccc(F)c(C(C)(C)C)c4)cc3)cc2)ccc1F
InChIInChI=1S/C54H54F3N/c1-52(2,3)46-34-40(22-31-49(46)55)13-10-37-16-25-43(26-17-37)58(44-27-18-38(19-28-44)11-14-41-23-32-50(56)47(35-41)53(4,5)6)45-29-20-39(21-30-45)12-15-42-24-33-51(57)48(36-42)54(7,8)9/h10-36H,1-9H3/b13-10+,14-11+,15-12+
InChIKeyZLWLRJPPTMJOSA-DZURWXOBSA-N
XLogP15.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.03
LogP ≤ 515.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]-N,N-bis[4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]phenyl]aniline?
The IUPAC name of 4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]-N,N-bis[4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]phenyl]aniline (CID 59838894) is 4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]-N,N-bis[4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]phenyl]aniline.
What is the SMILES notation for 4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]-N,N-bis[4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]phenyl]aniline?
The canonical SMILES for 4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]-N,N-bis[4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]phenyl]aniline is CC(C)(C)c1cc(/C=C/c2ccc(N(c3ccc(/C=C/c4ccc(F)c(C(C)(C)C)c4)cc3)c3ccc(/C=C/c4ccc(F)c(C(C)(C)C)c4)cc3)cc2)ccc1F.
What is the InChIKey of 4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]-N,N-bis[4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]phenyl]aniline?
The InChIKey is ZLWLRJPPTMJOSA-DZURWXOBSA-N. The full InChI is InChI=1S/C54H54F3N/c1-52(2,3)46-34-40(22-31-49(46)55)13-10-37-16-25-43(26-17-37)58(44-27-18-38(19-28-44)11-14-41-23-32-50(56)47(35-41)53(4,5)6)45-29-20-39(21-30-45)12-15-42-24-33-51(57)48(36-42)54(7,8)9/h10-36H,1-9H3/b13-10+,14-11+,15-12+.
What are the key properties of 4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]-N,N-bis[4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]phenyl]aniline?
4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]-N,N-bis[4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]phenyl]aniline has a molecular weight of 774.03 g/mol, XLogP of 15.98, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]-N,N-bis[4-[(E)-2-(3-tert-butyl-4-fluorophenyl)ethenyl]phenyl]aniline is sourced from PubChem (CID 59838894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).