4-[9-[2-(N-(3-fluorophenyl)anilino)dibenzothiophen-4-yl]dibenzofuran-2-yl]-N-phenyl-N-(2-phenylphenyl)dibenzothiophen-2-amine

C66H41FN2OS2 — CID 146639002

IUPAC4-[9-[2-(N-(3-fluorophenyl)anilino)dibenzothiophen-4-yl]dibenzofuran-2-yl]-N-phenyl-N-(2-phenylphenyl)dibenzothiophen-2-amine
SMILESFc1cccc(N(c2ccccc2)c2cc(-c3cccc4oc5ccc(-c6cc(N(c7ccccc7)c7ccccc7-c7ccccc7)cc7c6sc6ccccc67)cc5c34)c3sc4ccccc4c3c2)c1
InChIInChI=1S/C66H41FN2OS2/c67-44-20-16-25-47(37-44)68(45-21-6-2-7-22-45)48-39-56-52-28-12-15-33-63(52)72-66(56)57(40-48)53-29-17-31-61-64(53)58-36-43(34-35-60(58)70-61)54-38-49(41-55-51-27-11-14-32-62(51)71-65(54)55)69(46-23-8-3-9-24-46)59-30-13-10-26-50(59)42-18-4-1-5-19-42/h1-41H
InChIKeyNSZXVBKXIHJXBM-UHFFFAOYSA-N
MW961.20 g/mol
LogP20.40
Rot. Bonds9

About 4-[9-[2-(N-(3-fluorophenyl)anilino)dibenzothiophen-4-yl]dibenzofuran-2-yl]-N-phenyl-N-(2-phenylphenyl)dibenzothiophen-2-amine

4-[9-[2-(N-(3-fluorophenyl)anilino)dibenzothiophen-4-yl]dibenzofuran-2-yl]-N-phenyl-N-(2-phenylphenyl)dibenzothiophen-2-amine (PubChem CID 146639002) has the molecular formula C66H41FN2OS2 and a molecular weight of 961.20 g/mol. Its IUPAC name is 4-[9-[2-(N-(3-fluorophenyl)anilino)dibenzothiophen-4-yl]dibenzofuran-2-yl]-N-phenyl-N-(2-phenylphenyl)dibenzothiophen-2-amine.

Molecular Properties

Compound Name4-[9-[2-(N-(3-fluorophenyl)anilino)dibenzothiophen-4-yl]dibenzofuran-2-yl]-N-phenyl-N-(2-phenylphenyl)dibenzothiophen-2-amine
PubChem CID146639002
Molecular FormulaC66H41FN2OS2
Molecular Weight961.20 g/mol
Exact Mass960.26
IUPAC Name4-[9-[2-(N-(3-fluorophenyl)anilino)dibenzothiophen-4-yl]dibenzofuran-2-yl]-N-phenyl-N-(2-phenylphenyl)dibenzothiophen-2-amine
SMILESFc1cccc(N(c2ccccc2)c2cc(-c3cccc4oc5ccc(-c6cc(N(c7ccccc7)c7ccccc7-c7ccccc7)cc7c6sc6ccccc67)cc5c34)c3sc4ccccc4c3c2)c1
InChIInChI=1S/C66H41FN2OS2/c67-44-20-16-25-47(37-44)68(45-21-6-2-7-22-45)48-39-56-52-28-12-15-33-63(52)72-66(56)57(40-48)53-29-17-31-61-64(53)58-36-43(34-35-60(58)70-61)54-38-49(41-55-51-27-11-14-32-62(51)71-65(54)55)69(46-23-8-3-9-24-46)59-30-13-10-26-50(59)42-18-4-1-5-19-42/h1-41H
InChIKeyNSZXVBKXIHJXBM-UHFFFAOYSA-N
XLogP20.40
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.20
LogP ≤ 520.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[9-[2-(N-(3-fluorophenyl)anilino)dibenzothiophen-4-yl]dibenzofuran-2-yl]-N-phenyl-N-(2-phenylphenyl)dibenzothiophen-2-amine?
The IUPAC name of 4-[9-[2-(N-(3-fluorophenyl)anilino)dibenzothiophen-4-yl]dibenzofuran-2-yl]-N-phenyl-N-(2-phenylphenyl)dibenzothiophen-2-amine (CID 146639002) is 4-[9-[2-(N-(3-fluorophenyl)anilino)dibenzothiophen-4-yl]dibenzofuran-2-yl]-N-phenyl-N-(2-phenylphenyl)dibenzothiophen-2-amine.
What is the SMILES notation for 4-[9-[2-(N-(3-fluorophenyl)anilino)dibenzothiophen-4-yl]dibenzofuran-2-yl]-N-phenyl-N-(2-phenylphenyl)dibenzothiophen-2-amine?
The canonical SMILES for 4-[9-[2-(N-(3-fluorophenyl)anilino)dibenzothiophen-4-yl]dibenzofuran-2-yl]-N-phenyl-N-(2-phenylphenyl)dibenzothiophen-2-amine is Fc1cccc(N(c2ccccc2)c2cc(-c3cccc4oc5ccc(-c6cc(N(c7ccccc7)c7ccccc7-c7ccccc7)cc7c6sc6ccccc67)cc5c34)c3sc4ccccc4c3c2)c1.
What is the InChIKey of 4-[9-[2-(N-(3-fluorophenyl)anilino)dibenzothiophen-4-yl]dibenzofuran-2-yl]-N-phenyl-N-(2-phenylphenyl)dibenzothiophen-2-amine?
The InChIKey is NSZXVBKXIHJXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H41FN2OS2/c67-44-20-16-25-47(37-44)68(45-21-6-2-7-22-45)48-39-56-52-28-12-15-33-63(52)72-66(56)57(40-48)53-29-17-31-61-64(53)58-36-43(34-35-60(58)70-61)54-38-49(41-55-51-27-11-14-32-62(51)71-65(54)55)69(46-23-8-3-9-24-46)59-30-13-10-26-50(59)42-18-4-1-5-19-42/h1-41H.
What are the key properties of 4-[9-[2-(N-(3-fluorophenyl)anilino)dibenzothiophen-4-yl]dibenzofuran-2-yl]-N-phenyl-N-(2-phenylphenyl)dibenzothiophen-2-amine?
4-[9-[2-(N-(3-fluorophenyl)anilino)dibenzothiophen-4-yl]dibenzofuran-2-yl]-N-phenyl-N-(2-phenylphenyl)dibenzothiophen-2-amine has a molecular weight of 961.20 g/mol, XLogP of 20.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-[2-(N-(3-fluorophenyl)anilino)dibenzothiophen-4-yl]dibenzofuran-2-yl]-N-phenyl-N-(2-phenylphenyl)dibenzothiophen-2-amine is sourced from PubChem (CID 146639002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).