N-[4-[2,3-bis(ethenyl)-1-benzofuran-7-yl]phenyl]-N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-4-phenylaniline

C54H37FN2O — CID 126691240

IUPACN-[4-[2,3-bis(ethenyl)-1-benzofuran-7-yl]phenyl]-N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-4-phenylaniline
SMILESC=Cc1oc2c(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccc(F)cc5)cc4)cc3)cccc2c1C=C
InChIInChI=1S/C54H37FN2O/c1-3-46-49-15-10-14-47(54(49)58-53(46)4-2)39-21-30-44(31-22-39)56(42-26-17-37(18-27-42)36-11-6-5-7-12-36)43-28-19-38(20-29-43)40-23-34-52-50(35-40)48-13-8-9-16-51(48)57(52)45-32-24-41(55)25-33-45/h3-35H,1-2H2
InChIKeyGTECJQWCHNWLSY-UHFFFAOYSA-N
MW748.90 g/mol
LogP15.43
Rot. Bonds9

About N-[4-[2,3-bis(ethenyl)-1-benzofuran-7-yl]phenyl]-N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-4-phenylaniline

N-[4-[2,3-bis(ethenyl)-1-benzofuran-7-yl]phenyl]-N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-4-phenylaniline (PubChem CID 126691240) has the molecular formula C54H37FN2O and a molecular weight of 748.90 g/mol. Its IUPAC name is N-[4-[2,3-bis(ethenyl)-1-benzofuran-7-yl]phenyl]-N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-4-phenylaniline.

Molecular Properties

Compound NameN-[4-[2,3-bis(ethenyl)-1-benzofuran-7-yl]phenyl]-N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-4-phenylaniline
PubChem CID126691240
Molecular FormulaC54H37FN2O
Molecular Weight748.90 g/mol
Exact Mass748.29
IUPAC NameN-[4-[2,3-bis(ethenyl)-1-benzofuran-7-yl]phenyl]-N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-4-phenylaniline
SMILESC=Cc1oc2c(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccc(F)cc5)cc4)cc3)cccc2c1C=C
InChIInChI=1S/C54H37FN2O/c1-3-46-49-15-10-14-47(54(49)58-53(46)4-2)39-21-30-44(31-22-39)56(42-26-17-37(18-27-42)36-11-6-5-7-12-36)43-28-19-38(20-29-43)40-23-34-52-50(35-40)48-13-8-9-16-51(48)57(52)45-32-24-41(55)25-33-45/h3-35H,1-2H2
InChIKeyGTECJQWCHNWLSY-UHFFFAOYSA-N
XLogP15.43
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.90
LogP ≤ 515.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2,3-bis(ethenyl)-1-benzofuran-7-yl]phenyl]-N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-4-phenylaniline?
The IUPAC name of N-[4-[2,3-bis(ethenyl)-1-benzofuran-7-yl]phenyl]-N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-4-phenylaniline (CID 126691240) is N-[4-[2,3-bis(ethenyl)-1-benzofuran-7-yl]phenyl]-N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-4-phenylaniline.
What is the SMILES notation for N-[4-[2,3-bis(ethenyl)-1-benzofuran-7-yl]phenyl]-N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-4-phenylaniline?
The canonical SMILES for N-[4-[2,3-bis(ethenyl)-1-benzofuran-7-yl]phenyl]-N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-4-phenylaniline is C=Cc1oc2c(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccc(F)cc5)cc4)cc3)cccc2c1C=C.
What is the InChIKey of N-[4-[2,3-bis(ethenyl)-1-benzofuran-7-yl]phenyl]-N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-4-phenylaniline?
The InChIKey is GTECJQWCHNWLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37FN2O/c1-3-46-49-15-10-14-47(54(49)58-53(46)4-2)39-21-30-44(31-22-39)56(42-26-17-37(18-27-42)36-11-6-5-7-12-36)43-28-19-38(20-29-43)40-23-34-52-50(35-40)48-13-8-9-16-51(48)57(52)45-32-24-41(55)25-33-45/h3-35H,1-2H2.
What are the key properties of N-[4-[2,3-bis(ethenyl)-1-benzofuran-7-yl]phenyl]-N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-4-phenylaniline?
N-[4-[2,3-bis(ethenyl)-1-benzofuran-7-yl]phenyl]-N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-4-phenylaniline has a molecular weight of 748.90 g/mol, XLogP of 15.43, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,3-bis(ethenyl)-1-benzofuran-7-yl]phenyl]-N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-4-phenylaniline is sourced from PubChem (CID 126691240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).