3-N,7-N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-3-N,7-N-bis(4-fluorophenyl)dibenzothiophene-3,7-diamine

C90H58F4N2O2S — CID 177262791

IUPAC3-N,7-N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-3-N,7-N-bis(4-fluorophenyl)dibenzothiophene-3,7-diamine
SMILESC=Cc1ccc(Oc2ccc(C3(c4ccc(F)cc4)c4ccccc4-c4ccc(N(c5ccc(F)cc5)c5ccc6c(c5)sc5cc(N(c7ccc(F)cc7)c7ccc8c(c7)C(c7ccc(F)cc7)(c7ccc(Oc9ccc(C=C)cc9)cc7)c7ccccc7-8)ccc56)cc43)cc2)cc1
InChIInChI=1S/C90H58F4N2O2S/c1-3-57-13-41-73(42-14-57)97-75-45-21-61(22-46-75)89(59-17-25-63(91)26-18-59)83-11-7-5-9-77(83)79-49-37-69(53-85(79)89)95(67-33-29-65(93)30-34-67)71-39-51-81-82-52-40-72(56-88(82)99-87(81)55-71)96(68-35-31-66(94)32-36-68)70-38-50-80-78-10-6-8-12-84(78)90(86(80)54-70,60-19-27-64(92)28-20-60)62-23-47-76(48-24-62)98-74-43-15-58(4-2)16-44-74/h3-56H,1-2H2
InChIKeyCPGKKEATIRTYTG-UHFFFAOYSA-N
MW1307.53 g/mol
LogP25.15
Rot. Bonds16

About 3-N,7-N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-3-N,7-N-bis(4-fluorophenyl)dibenzothiophene-3,7-diamine

3-N,7-N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-3-N,7-N-bis(4-fluorophenyl)dibenzothiophene-3,7-diamine (PubChem CID 177262791) has the molecular formula C90H58F4N2O2S and a molecular weight of 1307.53 g/mol. Its IUPAC name is 3-N,7-N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-3-N,7-N-bis(4-fluorophenyl)dibenzothiophene-3,7-diamine.

Molecular Properties

Compound Name3-N,7-N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-3-N,7-N-bis(4-fluorophenyl)dibenzothiophene-3,7-diamine
PubChem CID177262791
Molecular FormulaC90H58F4N2O2S
Molecular Weight1307.53 g/mol
Exact Mass1306.42
IUPAC Name3-N,7-N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-3-N,7-N-bis(4-fluorophenyl)dibenzothiophene-3,7-diamine
SMILESC=Cc1ccc(Oc2ccc(C3(c4ccc(F)cc4)c4ccccc4-c4ccc(N(c5ccc(F)cc5)c5ccc6c(c5)sc5cc(N(c7ccc(F)cc7)c7ccc8c(c7)C(c7ccc(F)cc7)(c7ccc(Oc9ccc(C=C)cc9)cc7)c7ccccc7-8)ccc56)cc43)cc2)cc1
InChIInChI=1S/C90H58F4N2O2S/c1-3-57-13-41-73(42-14-57)97-75-45-21-61(22-46-75)89(59-17-25-63(91)26-18-59)83-11-7-5-9-77(83)79-49-37-69(53-85(79)89)95(67-33-29-65(93)30-34-67)71-39-51-81-82-52-40-72(56-88(82)99-87(81)55-71)96(68-35-31-66(94)32-36-68)70-38-50-80-78-10-6-8-12-84(78)90(86(80)54-70,60-19-27-64(92)28-20-60)62-23-47-76(48-24-62)98-74-43-15-58(4-2)16-44-74/h3-56H,1-2H2
InChIKeyCPGKKEATIRTYTG-UHFFFAOYSA-N
XLogP25.15
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001307.53
LogP ≤ 525.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-N,7-N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-3-N,7-N-bis(4-fluorophenyl)dibenzothiophene-3,7-diamine with MolForge

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Related Compounds

9-[4-(4-ethenylphenoxy)phenyl]-N-[4-[4-[4-[4-[9-[4-[4-[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]-N-(4-fluorophenyl)anilino]phenyl]fluoren-9-yl]-N-(4-fluorophenyl)anilino]phenyl]phenyl]phenyl]-N,9-bis(4-fluorophenyl)fluoren-2-amine
CID 172547006
9-[4-(4-ethenylphenoxy)phenyl]-N-[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-phenylfluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]-N-(4-fluorophenyl)-9-phenylfluoren-2-amine
CID 166686283
2-N,8-N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-2-N,8-N-diphenyldibenzofuran-2,8-diamine
CID 177262645
2-N,9-N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-2-N,9-N-bis[4-[3-(4-fluorophenyl)phenyl]phenyl]naphtho[2,3-b][1]benzothiole-2,9-diamine
CID 177262639
9-[4-(4-ethenylphenoxy)phenyl]-N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(2,3,5,6-tetrafluorophenyl)fluoren-2-yl]-N-(4-fluorophenyl)-9-(2,3,5,6-tetrafluorophenyl)fluoren-2-amine
CID 167160973
9-(3,4-difluorophenyl)-N-[4-[4-(N-[9-(3,4-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]-9-[4-(4-ethenylphenoxy)phenyl]-N-(4-fluorophenyl)fluoren-2-amine
CID 169295027
9-[4-(4-ethenylphenoxy)phenyl]-N-[4-[4-(N-[3-[9-[3-(N-[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-phenylfluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]anilino)phenyl]fluoren-9-yl]phenyl]anilino)phenyl]phenyl]-N,9-diphenylfluoren-2-amine
CID 172547054
9-(2,6-difluorophenyl)-N-[4-[4-[N-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]-4-(4-fluorophenyl)anilino]phenyl]phenyl]-9-[4-(4-ethenylphenoxy)phenyl]-N-[4-(4-fluorophenyl)phenyl]fluoren-2-amine
CID 169294879
9-(2,6-difluorophenyl)-N-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]-9-[4-(4-ethenylphenoxy)phenyl]-N-[4-(4-fluorophenyl)phenyl]fluoren-2-amine
CID 167160935
9-[4-(4-ethenylphenoxy)phenyl]-N-[4-[4-[N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(2,3,4,5,6-pentafluorophenyl)fluoren-2-yl]-4-(4-fluorophenyl)anilino]phenyl]phenyl]-N-[4-(4-fluorophenyl)phenyl]-9-(2,3,4,5,6-pentafluorophenyl)fluoren-2-amine
CID 169294903
2-N,2-N'-di(dibenzofuran-3-yl)-2-N,2-N'-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-9,9'-spirobi[fluorene]-2,2'-diamine
CID 170413785
9-(4-tert-butylphenyl)-N-[4-[4-[N-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]-4-(4-fluorophenyl)anilino]phenyl]phenyl]-9-[4-(4-ethenylphenoxy)phenyl]-N-[4-(4-fluorophenyl)phenyl]fluoren-2-amine
CID 166686240

Frequently Asked Questions

What is the IUPAC name of 3-N,7-N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-3-N,7-N-bis(4-fluorophenyl)dibenzothiophene-3,7-diamine?
The IUPAC name of 3-N,7-N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-3-N,7-N-bis(4-fluorophenyl)dibenzothiophene-3,7-diamine (CID 177262791) is 3-N,7-N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-3-N,7-N-bis(4-fluorophenyl)dibenzothiophene-3,7-diamine.
What is the SMILES notation for 3-N,7-N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-3-N,7-N-bis(4-fluorophenyl)dibenzothiophene-3,7-diamine?
The canonical SMILES for 3-N,7-N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-3-N,7-N-bis(4-fluorophenyl)dibenzothiophene-3,7-diamine is C=Cc1ccc(Oc2ccc(C3(c4ccc(F)cc4)c4ccccc4-c4ccc(N(c5ccc(F)cc5)c5ccc6c(c5)sc5cc(N(c7ccc(F)cc7)c7ccc8c(c7)C(c7ccc(F)cc7)(c7ccc(Oc9ccc(C=C)cc9)cc7)c7ccccc7-8)ccc56)cc43)cc2)cc1.
What is the InChIKey of 3-N,7-N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-3-N,7-N-bis(4-fluorophenyl)dibenzothiophene-3,7-diamine?
The InChIKey is CPGKKEATIRTYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H58F4N2O2S/c1-3-57-13-41-73(42-14-57)97-75-45-21-61(22-46-75)89(59-17-25-63(91)26-18-59)83-11-7-5-9-77(83)79-49-37-69(53-85(79)89)95(67-33-29-65(93)30-34-67)71-39-51-81-82-52-40-72(56-88(82)99-87(81)55-71)96(68-35-31-66(94)32-36-68)70-38-50-80-78-10-6-8-12-84(78)90(86(80)54-70,60-19-27-64(92)28-20-60)62-23-47-76(48-24-62)98-74-43-15-58(4-2)16-44-74/h3-56H,1-2H2.
What are the key properties of 3-N,7-N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-3-N,7-N-bis(4-fluorophenyl)dibenzothiophene-3,7-diamine?
3-N,7-N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-3-N,7-N-bis(4-fluorophenyl)dibenzothiophene-3,7-diamine has a molecular weight of 1307.53 g/mol, XLogP of 25.15, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,7-N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-3-N,7-N-bis(4-fluorophenyl)dibenzothiophene-3,7-diamine is sourced from PubChem (CID 177262791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).