4-[2-(9,9-dimethylacridin-10-yl)-7,8-dihydrodibenzothiophen-4-yl]-N-(4-fluorophenyl)-N-phenylaniline

C45H35FN2S — CID 163742631

IUPAC4-[2-(9,9-dimethylacridin-10-yl)-7,8-dihydrodibenzothiophen-4-yl]-N-(4-fluorophenyl)-N-phenylaniline
SMILESCC1(C)c2ccccc2N(c2cc(-c3ccc(N(c4ccccc4)c4ccc(F)cc4)cc3)c3sc4c(c3c2)=CCCC=4)c2ccccc21
InChIInChI=1S/C45H35FN2S/c1-45(2)39-15-7-9-17-41(39)48(42-18-10-8-16-40(42)45)35-28-37(44-38(29-35)36-14-6-11-19-43(36)49-44)30-20-24-33(25-21-30)47(32-12-4-3-5-13-32)34-26-22-31(46)23-27-34/h3-5,7-10,12-29H,6,11H2,1-2H3
InChIKeyLJCMWEQPXQDZJF-UHFFFAOYSA-N
MW654.85 g/mol
LogP11.64
Rot. Bonds5

About 4-[2-(9,9-dimethylacridin-10-yl)-7,8-dihydrodibenzothiophen-4-yl]-N-(4-fluorophenyl)-N-phenylaniline

4-[2-(9,9-dimethylacridin-10-yl)-7,8-dihydrodibenzothiophen-4-yl]-N-(4-fluorophenyl)-N-phenylaniline (PubChem CID 163742631) has the molecular formula C45H35FN2S and a molecular weight of 654.85 g/mol. Its IUPAC name is 4-[2-(9,9-dimethylacridin-10-yl)-7,8-dihydrodibenzothiophen-4-yl]-N-(4-fluorophenyl)-N-phenylaniline.

Molecular Properties

Compound Name4-[2-(9,9-dimethylacridin-10-yl)-7,8-dihydrodibenzothiophen-4-yl]-N-(4-fluorophenyl)-N-phenylaniline
PubChem CID163742631
Molecular FormulaC45H35FN2S
Molecular Weight654.85 g/mol
Exact Mass654.25
IUPAC Name4-[2-(9,9-dimethylacridin-10-yl)-7,8-dihydrodibenzothiophen-4-yl]-N-(4-fluorophenyl)-N-phenylaniline
SMILESCC1(C)c2ccccc2N(c2cc(-c3ccc(N(c4ccccc4)c4ccc(F)cc4)cc3)c3sc4c(c3c2)=CCCC=4)c2ccccc21
InChIInChI=1S/C45H35FN2S/c1-45(2)39-15-7-9-17-41(39)48(42-18-10-8-16-40(42)45)35-28-37(44-38(29-35)36-14-6-11-19-43(36)49-44)30-20-24-33(25-21-30)47(32-12-4-3-5-13-32)34-26-22-31(46)23-27-34/h3-5,7-10,12-29H,6,11H2,1-2H3
InChIKeyLJCMWEQPXQDZJF-UHFFFAOYSA-N
XLogP11.64
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.85
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(9,9-dimethylacridin-10-yl)-7,8-dihydrodibenzothiophen-4-yl]-N-(4-fluorophenyl)-N-phenylaniline?
The IUPAC name of 4-[2-(9,9-dimethylacridin-10-yl)-7,8-dihydrodibenzothiophen-4-yl]-N-(4-fluorophenyl)-N-phenylaniline (CID 163742631) is 4-[2-(9,9-dimethylacridin-10-yl)-7,8-dihydrodibenzothiophen-4-yl]-N-(4-fluorophenyl)-N-phenylaniline.
What is the SMILES notation for 4-[2-(9,9-dimethylacridin-10-yl)-7,8-dihydrodibenzothiophen-4-yl]-N-(4-fluorophenyl)-N-phenylaniline?
The canonical SMILES for 4-[2-(9,9-dimethylacridin-10-yl)-7,8-dihydrodibenzothiophen-4-yl]-N-(4-fluorophenyl)-N-phenylaniline is CC1(C)c2ccccc2N(c2cc(-c3ccc(N(c4ccccc4)c4ccc(F)cc4)cc3)c3sc4c(c3c2)=CCCC=4)c2ccccc21.
What is the InChIKey of 4-[2-(9,9-dimethylacridin-10-yl)-7,8-dihydrodibenzothiophen-4-yl]-N-(4-fluorophenyl)-N-phenylaniline?
The InChIKey is LJCMWEQPXQDZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35FN2S/c1-45(2)39-15-7-9-17-41(39)48(42-18-10-8-16-40(42)45)35-28-37(44-38(29-35)36-14-6-11-19-43(36)49-44)30-20-24-33(25-21-30)47(32-12-4-3-5-13-32)34-26-22-31(46)23-27-34/h3-5,7-10,12-29H,6,11H2,1-2H3.
What are the key properties of 4-[2-(9,9-dimethylacridin-10-yl)-7,8-dihydrodibenzothiophen-4-yl]-N-(4-fluorophenyl)-N-phenylaniline?
4-[2-(9,9-dimethylacridin-10-yl)-7,8-dihydrodibenzothiophen-4-yl]-N-(4-fluorophenyl)-N-phenylaniline has a molecular weight of 654.85 g/mol, XLogP of 11.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(9,9-dimethylacridin-10-yl)-7,8-dihydrodibenzothiophen-4-yl]-N-(4-fluorophenyl)-N-phenylaniline is sourced from PubChem (CID 163742631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).