4-methyl-N-[4-[(Z)-2-[6-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9,10-bis(trifluoromethyl)phenanthren-3-yl]ethenyl]phenyl]-N-phenylaniline

C58H42F6N2 — CID 152845856

IUPAC4-methyl-N-[4-[(Z)-2-[6-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9,10-bis(trifluoromethyl)phenanthren-3-yl]ethenyl]phenyl]-N-phenylaniline
SMILESCc1ccc(N(c2ccccc2)c2ccc(/C=C\c3ccc4c(C(F)(F)F)c(C(F)(F)F)c5ccc(/C=C/c6ccc(N(c7ccccc7)c7ccc(C)cc7)cc6)cc5c4c3)cc2)cc1
InChIInChI=1S/C58H42F6N2/c1-39-13-27-47(28-14-39)65(45-9-5-3-6-10-45)49-31-21-41(22-32-49)17-19-43-25-35-51-53(37-43)54-38-44(26-36-52(54)56(58(62,63)64)55(51)57(59,60)61)20-18-42-23-33-50(34-24-42)66(46-11-7-4-8-12-46)48-29-15-40(2)16-30-48/h3-38H,1-2H3/b19-17-,20-18+
InChIKeyTUALFQCBKASAFO-YAFCTCPESA-N
MW880.98 g/mol
LogP17.93
Rot. Bonds10

About 4-methyl-N-[4-[(Z)-2-[6-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9,10-bis(trifluoromethyl)phenanthren-3-yl]ethenyl]phenyl]-N-phenylaniline

4-methyl-N-[4-[(Z)-2-[6-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9,10-bis(trifluoromethyl)phenanthren-3-yl]ethenyl]phenyl]-N-phenylaniline (PubChem CID 152845856) has the molecular formula C58H42F6N2 and a molecular weight of 880.98 g/mol. Its IUPAC name is 4-methyl-N-[4-[(Z)-2-[6-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9,10-bis(trifluoromethyl)phenanthren-3-yl]ethenyl]phenyl]-N-phenylaniline.

Molecular Properties

Compound Name4-methyl-N-[4-[(Z)-2-[6-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9,10-bis(trifluoromethyl)phenanthren-3-yl]ethenyl]phenyl]-N-phenylaniline
PubChem CID152845856
Molecular FormulaC58H42F6N2
Molecular Weight880.98 g/mol
Exact Mass880.33
IUPAC Name4-methyl-N-[4-[(Z)-2-[6-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9,10-bis(trifluoromethyl)phenanthren-3-yl]ethenyl]phenyl]-N-phenylaniline
SMILESCc1ccc(N(c2ccccc2)c2ccc(/C=C\c3ccc4c(C(F)(F)F)c(C(F)(F)F)c5ccc(/C=C/c6ccc(N(c7ccccc7)c7ccc(C)cc7)cc6)cc5c4c3)cc2)cc1
InChIInChI=1S/C58H42F6N2/c1-39-13-27-47(28-14-39)65(45-9-5-3-6-10-45)49-31-21-41(22-32-49)17-19-43-25-35-51-53(37-43)54-38-44(26-36-52(54)56(58(62,63)64)55(51)57(59,60)61)20-18-42-23-33-50(34-24-42)66(46-11-7-4-8-12-46)48-29-15-40(2)16-30-48/h3-38H,1-2H3/b19-17-,20-18+
InChIKeyTUALFQCBKASAFO-YAFCTCPESA-N
XLogP17.93
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.98
LogP ≤ 517.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

9,10-dimethyl-N-(4-methylphenyl)-6-[(E)-2-(4-methylphenyl)ethenyl]-N-phenylphenanthren-3-amine
CID 59575076
4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 14366502
2,6-bis[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile
CID 89372299
4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(4-methyl-N-[4-[(1Z,3Z)-4-phenylbuta-1,3-dienyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-[4-[(1Z,3Z)-4-phenylbuta-1,3-dienyl]phenyl]aniline
CID 118284207
1-N,3-N,5-N-tris(4-methylphenyl)-1-N,3-N,5-N-tris[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3,5-triamine
CID 121421564
4-methyl-N-(4-methylphenyl)-N-[4-[(E)-2-(4-triphenylen-2-ylphenyl)ethenyl]phenyl]aniline
CID 89314584
3-[2-(4-methylphenyl)ethenyl]-N-[4-[4-(N-[4-[2-(4-methylphenyl)ethenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59987783
4-[(E)-2-[9,10-diphenyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenanthren-3-yl]ethenyl]-N,N-diphenylaniline
CID 88888011
4-methyl-N-(4-methylphenyl)-N-[4-[2-[2-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]aniline
CID 59920498
3-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]-N-[3-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline
CID 118136756
3-methyl-N-(4-methylphenyl)-N-[4-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]phenyl]aniline
CID 89068068
4-methyl-N-[4-[(Z)-2-[4-[(Z)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]-2,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline
CID 162548481

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(Z)-2-[6-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9,10-bis(trifluoromethyl)phenanthren-3-yl]ethenyl]phenyl]-N-phenylaniline?
The IUPAC name of 4-methyl-N-[4-[(Z)-2-[6-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9,10-bis(trifluoromethyl)phenanthren-3-yl]ethenyl]phenyl]-N-phenylaniline (CID 152845856) is 4-methyl-N-[4-[(Z)-2-[6-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9,10-bis(trifluoromethyl)phenanthren-3-yl]ethenyl]phenyl]-N-phenylaniline.
What is the SMILES notation for 4-methyl-N-[4-[(Z)-2-[6-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9,10-bis(trifluoromethyl)phenanthren-3-yl]ethenyl]phenyl]-N-phenylaniline?
The canonical SMILES for 4-methyl-N-[4-[(Z)-2-[6-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9,10-bis(trifluoromethyl)phenanthren-3-yl]ethenyl]phenyl]-N-phenylaniline is Cc1ccc(N(c2ccccc2)c2ccc(/C=C\c3ccc4c(C(F)(F)F)c(C(F)(F)F)c5ccc(/C=C/c6ccc(N(c7ccccc7)c7ccc(C)cc7)cc6)cc5c4c3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-[(Z)-2-[6-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9,10-bis(trifluoromethyl)phenanthren-3-yl]ethenyl]phenyl]-N-phenylaniline?
The InChIKey is TUALFQCBKASAFO-YAFCTCPESA-N. The full InChI is InChI=1S/C58H42F6N2/c1-39-13-27-47(28-14-39)65(45-9-5-3-6-10-45)49-31-21-41(22-32-49)17-19-43-25-35-51-53(37-43)54-38-44(26-36-52(54)56(58(62,63)64)55(51)57(59,60)61)20-18-42-23-33-50(34-24-42)66(46-11-7-4-8-12-46)48-29-15-40(2)16-30-48/h3-38H,1-2H3/b19-17-,20-18+.
What are the key properties of 4-methyl-N-[4-[(Z)-2-[6-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9,10-bis(trifluoromethyl)phenanthren-3-yl]ethenyl]phenyl]-N-phenylaniline?
4-methyl-N-[4-[(Z)-2-[6-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9,10-bis(trifluoromethyl)phenanthren-3-yl]ethenyl]phenyl]-N-phenylaniline has a molecular weight of 880.98 g/mol, XLogP of 17.93, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[(Z)-2-[6-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9,10-bis(trifluoromethyl)phenanthren-3-yl]ethenyl]phenyl]-N-phenylaniline is sourced from PubChem (CID 152845856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).