N-(4-dibenzothiophen-4-ylphenyl)-3-[3-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline

C54H34F2N2S — CID 169073755

IUPACN-(4-dibenzothiophen-4-ylphenyl)-3-[3-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline
SMILESFc1ccc2c(c1)c1cc(F)ccc1n2-c1cccc(-c2cccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4sc4ccccc45)cc3)c2)c1
InChIInChI=1S/C54H34F2N2S/c55-40-23-29-51-49(33-40)50-34-41(56)24-30-52(50)58(51)45-14-7-12-39(32-45)38-11-6-13-44(31-38)57(42-25-19-36(20-26-42)35-9-2-1-3-10-35)43-27-21-37(22-28-43)46-16-8-17-48-47-15-4-5-18-53(47)59-54(46)48/h1-34H
InChIKeyBJGASPVLIFZYJZ-UHFFFAOYSA-N
MW780.94 g/mol
LogP15.90
Rot. Bonds7

About N-(4-dibenzothiophen-4-ylphenyl)-3-[3-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline

N-(4-dibenzothiophen-4-ylphenyl)-3-[3-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline (PubChem CID 169073755) has the molecular formula C54H34F2N2S and a molecular weight of 780.94 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-3-[3-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-(4-dibenzothiophen-4-ylphenyl)-3-[3-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline
PubChem CID169073755
Molecular FormulaC54H34F2N2S
Molecular Weight780.94 g/mol
Exact Mass780.24
IUPAC NameN-(4-dibenzothiophen-4-ylphenyl)-3-[3-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline
SMILESFc1ccc2c(c1)c1cc(F)ccc1n2-c1cccc(-c2cccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4sc4ccccc45)cc3)c2)c1
InChIInChI=1S/C54H34F2N2S/c55-40-23-29-51-49(33-40)50-34-41(56)24-30-52(50)58(51)45-14-7-12-39(32-45)38-11-6-13-44(31-38)57(42-25-19-36(20-26-42)35-9-2-1-3-10-35)43-27-21-37(22-28-43)46-16-8-17-48-47-15-4-5-18-53(47)59-54(46)48/h1-34H
InChIKeyBJGASPVLIFZYJZ-UHFFFAOYSA-N
XLogP15.90
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.94
LogP ≤ 515.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-dibenzothiophen-4-ylphenyl)-3-[3-(3-fluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 169073553
4-[9-(4-dibenzothiophen-4-ylphenyl)-6-phenylcarbazol-3-yl]-N,N-diphenylaniline
CID 90131943
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[3-(1,3-difluorocarbazol-9-yl)phenyl]phenyl]-4-phenylaniline
CID 169073570
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine
CID 170666353
4-(3-dibenzothiophen-4-ylphenyl)-N-[4-[3-(3-fluorocarbazol-9-yl)phenyl]phenyl]-N-(4-phenylcyclohexa-1,3-dien-1-yl)aniline
CID 169073621
N-phenyl-5-[3-(N-phenylanilino)phenyl]-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-c]carbazol-2-amine;N,N,11-triphenyl-5-[4-(N-phenylanilino)phenyl]-[1]benzothiolo[3,2-c]carbazol-2-amine
CID 157380480
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]aniline
CID 66585174
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(3,5-diphenylphenyl)phenyl]-9-phenylcarbazol-2-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(3,5-diphenylphenyl)phenyl]-9-phenylcarbazol-3-amine
CID 160850251
4-[6-(4-carbazol-9-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 89492129
3-carbazol-9-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
CID 146578512
N-(4-carbazol-9-ylphenyl)-4-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 177079934
12-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-5-(3-phenylphenyl)indolo[3,2-c]carbazole;12-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-5-(4-phenylphenyl)indolo[3,2-c]carbazole;12-[4-(8-fluorodibenzothiophen-4-yl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 159576095

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-3-[3-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline?
The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-3-[3-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline (CID 169073755) is N-(4-dibenzothiophen-4-ylphenyl)-3-[3-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline.
What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-3-[3-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline?
The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-3-[3-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline is Fc1ccc2c(c1)c1cc(F)ccc1n2-c1cccc(-c2cccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4sc4ccccc45)cc3)c2)c1.
What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-3-[3-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline?
The InChIKey is BJGASPVLIFZYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34F2N2S/c55-40-23-29-51-49(33-40)50-34-41(56)24-30-52(50)58(51)45-14-7-12-39(32-45)38-11-6-13-44(31-38)57(42-25-19-36(20-26-42)35-9-2-1-3-10-35)43-27-21-37(22-28-43)46-16-8-17-48-47-15-4-5-18-53(47)59-54(46)48/h1-34H.
What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-3-[3-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline?
N-(4-dibenzothiophen-4-ylphenyl)-3-[3-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline has a molecular weight of 780.94 g/mol, XLogP of 15.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-4-ylphenyl)-3-[3-(3,6-difluorocarbazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 169073755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).