N-[4-[(3Z)-4-[3-methyl-1-[6-(trifluoromethyl)dibenzofuran-4-yl]indol-2-yl]buta-1,3-dien-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

C56H39F3N2O — CID 129061436

IUPACN-[4-[(3Z)-4-[3-methyl-1-[6-(trifluoromethyl)dibenzofuran-4-yl]indol-2-yl]buta-1,3-dien-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
SMILESC=C(/C=C\c1c(C)c2ccccc2n1-c1cccc2c1oc1c(C(F)(F)F)cccc12)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C56H39F3N2O/c1-37(23-36-51-38(2)47-17-9-10-21-52(47)61(51)53-22-12-19-49-48-18-11-20-50(56(57,58)59)54(48)62-55(49)53)39-24-30-44(31-25-39)60(45-32-26-42(27-33-45)40-13-5-3-6-14-40)46-34-28-43(29-35-46)41-15-7-4-8-16-41/h3-36H,1H2,2H3/b36-23-
InChIKeyJOOXEQACQNPIEJ-GMEAVFFOSA-N
MW812.94 g/mol
LogP16.39
Rot. Bonds9

About N-[4-[(3Z)-4-[3-methyl-1-[6-(trifluoromethyl)dibenzofuran-4-yl]indol-2-yl]buta-1,3-dien-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

N-[4-[(3Z)-4-[3-methyl-1-[6-(trifluoromethyl)dibenzofuran-4-yl]indol-2-yl]buta-1,3-dien-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 129061436) has the molecular formula C56H39F3N2O and a molecular weight of 812.94 g/mol. Its IUPAC name is N-[4-[(3Z)-4-[3-methyl-1-[6-(trifluoromethyl)dibenzofuran-4-yl]indol-2-yl]buta-1,3-dien-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-[4-[(3Z)-4-[3-methyl-1-[6-(trifluoromethyl)dibenzofuran-4-yl]indol-2-yl]buta-1,3-dien-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
PubChem CID129061436
Molecular FormulaC56H39F3N2O
Molecular Weight812.94 g/mol
Exact Mass812.30
IUPAC NameN-[4-[(3Z)-4-[3-methyl-1-[6-(trifluoromethyl)dibenzofuran-4-yl]indol-2-yl]buta-1,3-dien-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
SMILESC=C(/C=C\c1c(C)c2ccccc2n1-c1cccc2c1oc1c(C(F)(F)F)cccc12)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C56H39F3N2O/c1-37(23-36-51-38(2)47-17-9-10-21-52(47)61(51)53-22-12-19-49-48-18-11-20-50(56(57,58)59)54(48)62-55(49)53)39-24-30-44(31-25-39)60(45-32-26-42(27-33-45)40-13-5-3-6-14-40)46-34-28-43(29-35-46)41-15-7-4-8-16-41/h3-36H,1H2,2H3/b36-23-
InChIKeyJOOXEQACQNPIEJ-GMEAVFFOSA-N
XLogP16.39
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.94
LogP ≤ 516.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3Z)-4-[3-methyl-1-[6-(trifluoromethyl)dibenzofuran-4-yl]indol-2-yl]buta-1,3-dien-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
The IUPAC name of N-[4-[(3Z)-4-[3-methyl-1-[6-(trifluoromethyl)dibenzofuran-4-yl]indol-2-yl]buta-1,3-dien-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (CID 129061436) is N-[4-[(3Z)-4-[3-methyl-1-[6-(trifluoromethyl)dibenzofuran-4-yl]indol-2-yl]buta-1,3-dien-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.
What is the SMILES notation for N-[4-[(3Z)-4-[3-methyl-1-[6-(trifluoromethyl)dibenzofuran-4-yl]indol-2-yl]buta-1,3-dien-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
The canonical SMILES for N-[4-[(3Z)-4-[3-methyl-1-[6-(trifluoromethyl)dibenzofuran-4-yl]indol-2-yl]buta-1,3-dien-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is C=C(/C=C\c1c(C)c2ccccc2n1-c1cccc2c1oc1c(C(F)(F)F)cccc12)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of N-[4-[(3Z)-4-[3-methyl-1-[6-(trifluoromethyl)dibenzofuran-4-yl]indol-2-yl]buta-1,3-dien-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
The InChIKey is JOOXEQACQNPIEJ-GMEAVFFOSA-N. The full InChI is InChI=1S/C56H39F3N2O/c1-37(23-36-51-38(2)47-17-9-10-21-52(47)61(51)53-22-12-19-49-48-18-11-20-50(56(57,58)59)54(48)62-55(49)53)39-24-30-44(31-25-39)60(45-32-26-42(27-33-45)40-13-5-3-6-14-40)46-34-28-43(29-35-46)41-15-7-4-8-16-41/h3-36H,1H2,2H3/b36-23-.
What are the key properties of N-[4-[(3Z)-4-[3-methyl-1-[6-(trifluoromethyl)dibenzofuran-4-yl]indol-2-yl]buta-1,3-dien-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
N-[4-[(3Z)-4-[3-methyl-1-[6-(trifluoromethyl)dibenzofuran-4-yl]indol-2-yl]buta-1,3-dien-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 812.94 g/mol, XLogP of 16.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3Z)-4-[3-methyl-1-[6-(trifluoromethyl)dibenzofuran-4-yl]indol-2-yl]buta-1,3-dien-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 129061436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).