4-[3-[4-[2-(N-(4-fluorophenyl)anilino)dibenzothiophen-4-yl]phenyl]phenyl]-N-(3-methoxyphenyl)-N-phenyldibenzofuran-2-amine

C61H41FN2O2S — CID 146638353

IUPAC4-[3-[4-[2-(N-(4-fluorophenyl)anilino)dibenzothiophen-4-yl]phenyl]phenyl]-N-(3-methoxyphenyl)-N-phenyldibenzofuran-2-amine
SMILESCOc1cccc(N(c2ccccc2)c2cc(-c3cccc(-c4ccc(-c5cc(N(c6ccccc6)c6ccc(F)cc6)cc6c5sc5ccccc56)cc4)c3)c3oc4ccccc4c3c2)c1
InChIInChI=1S/C61H41FN2O2S/c1-65-51-21-13-20-48(35-51)64(46-18-6-3-7-19-46)49-36-54(60-56(38-49)52-22-8-10-24-58(52)66-60)43-15-12-14-42(34-43)40-26-28-41(29-27-40)55-37-50(39-57-53-23-9-11-25-59(53)67-61(55)57)63(45-16-4-2-5-17-45)47-32-30-44(62)31-33-47/h2-39H,1H3
InChIKeyJXBNTROHBAOVIZ-UHFFFAOYSA-N
MW885.08 g/mol
LogP18.04
Rot. Bonds10

About 4-[3-[4-[2-(N-(4-fluorophenyl)anilino)dibenzothiophen-4-yl]phenyl]phenyl]-N-(3-methoxyphenyl)-N-phenyldibenzofuran-2-amine

4-[3-[4-[2-(N-(4-fluorophenyl)anilino)dibenzothiophen-4-yl]phenyl]phenyl]-N-(3-methoxyphenyl)-N-phenyldibenzofuran-2-amine (PubChem CID 146638353) has the molecular formula C61H41FN2O2S and a molecular weight of 885.08 g/mol. Its IUPAC name is 4-[3-[4-[2-(N-(4-fluorophenyl)anilino)dibenzothiophen-4-yl]phenyl]phenyl]-N-(3-methoxyphenyl)-N-phenyldibenzofuran-2-amine.

Molecular Properties

Compound Name4-[3-[4-[2-(N-(4-fluorophenyl)anilino)dibenzothiophen-4-yl]phenyl]phenyl]-N-(3-methoxyphenyl)-N-phenyldibenzofuran-2-amine
PubChem CID146638353
Molecular FormulaC61H41FN2O2S
Molecular Weight885.08 g/mol
Exact Mass884.29
IUPAC Name4-[3-[4-[2-(N-(4-fluorophenyl)anilino)dibenzothiophen-4-yl]phenyl]phenyl]-N-(3-methoxyphenyl)-N-phenyldibenzofuran-2-amine
SMILESCOc1cccc(N(c2ccccc2)c2cc(-c3cccc(-c4ccc(-c5cc(N(c6ccccc6)c6ccc(F)cc6)cc6c5sc5ccccc56)cc4)c3)c3oc4ccccc4c3c2)c1
InChIInChI=1S/C61H41FN2O2S/c1-65-51-21-13-20-48(35-51)64(46-18-6-3-7-19-46)49-36-54(60-56(38-49)52-22-8-10-24-58(52)66-60)43-15-12-14-42(34-43)40-26-28-41(29-27-40)55-37-50(39-57-53-23-9-11-25-59(53)67-61(55)57)63(45-16-4-2-5-17-45)47-32-30-44(62)31-33-47/h2-39H,1H3
InChIKeyJXBNTROHBAOVIZ-UHFFFAOYSA-N
XLogP18.04
TPSA28.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.08
LogP ≤ 518.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[2-(N-(4-fluorophenyl)anilino)dibenzothiophen-4-yl]phenyl]phenyl]-N-(3-methoxyphenyl)-N-phenyldibenzofuran-2-amine?
The IUPAC name of 4-[3-[4-[2-(N-(4-fluorophenyl)anilino)dibenzothiophen-4-yl]phenyl]phenyl]-N-(3-methoxyphenyl)-N-phenyldibenzofuran-2-amine (CID 146638353) is 4-[3-[4-[2-(N-(4-fluorophenyl)anilino)dibenzothiophen-4-yl]phenyl]phenyl]-N-(3-methoxyphenyl)-N-phenyldibenzofuran-2-amine.
What is the SMILES notation for 4-[3-[4-[2-(N-(4-fluorophenyl)anilino)dibenzothiophen-4-yl]phenyl]phenyl]-N-(3-methoxyphenyl)-N-phenyldibenzofuran-2-amine?
The canonical SMILES for 4-[3-[4-[2-(N-(4-fluorophenyl)anilino)dibenzothiophen-4-yl]phenyl]phenyl]-N-(3-methoxyphenyl)-N-phenyldibenzofuran-2-amine is COc1cccc(N(c2ccccc2)c2cc(-c3cccc(-c4ccc(-c5cc(N(c6ccccc6)c6ccc(F)cc6)cc6c5sc5ccccc56)cc4)c3)c3oc4ccccc4c3c2)c1.
What is the InChIKey of 4-[3-[4-[2-(N-(4-fluorophenyl)anilino)dibenzothiophen-4-yl]phenyl]phenyl]-N-(3-methoxyphenyl)-N-phenyldibenzofuran-2-amine?
The InChIKey is JXBNTROHBAOVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H41FN2O2S/c1-65-51-21-13-20-48(35-51)64(46-18-6-3-7-19-46)49-36-54(60-56(38-49)52-22-8-10-24-58(52)66-60)43-15-12-14-42(34-43)40-26-28-41(29-27-40)55-37-50(39-57-53-23-9-11-25-59(53)67-61(55)57)63(45-16-4-2-5-17-45)47-32-30-44(62)31-33-47/h2-39H,1H3.
What are the key properties of 4-[3-[4-[2-(N-(4-fluorophenyl)anilino)dibenzothiophen-4-yl]phenyl]phenyl]-N-(3-methoxyphenyl)-N-phenyldibenzofuran-2-amine?
4-[3-[4-[2-(N-(4-fluorophenyl)anilino)dibenzothiophen-4-yl]phenyl]phenyl]-N-(3-methoxyphenyl)-N-phenyldibenzofuran-2-amine has a molecular weight of 885.08 g/mol, XLogP of 18.04, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[2-(N-(4-fluorophenyl)anilino)dibenzothiophen-4-yl]phenyl]phenyl]-N-(3-methoxyphenyl)-N-phenyldibenzofuran-2-amine is sourced from PubChem (CID 146638353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).