N-(3-dibenzothiophen-4-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]aniline

C60H45NS — CID 170143058

IUPACN-(3-dibenzothiophen-4-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]aniline
SMILESCC1(C)c2ccccc2-c2c(-c3ccccc3N(c3ccc(-c4cccc5c4C(C)(C)c4ccccc4-5)cc3)c3cccc(-c4cccc5c4sc4ccccc45)c3)cccc21
InChIInChI=1S/C60H45NS/c1-59(2)52-29-10-6-22-50(52)56-47(25-16-30-53(56)59)45-20-7-11-31-54(45)61(41-18-13-17-39(37-41)43-24-15-27-49-46-21-8-12-32-55(46)62-58(43)49)40-35-33-38(34-36-40)42-23-14-26-48-44-19-5-9-28-51(44)60(3,4)57(42)48/h5-37H,1-4H3
InChIKeyFIRGVRKUYKHFBD-UHFFFAOYSA-N
MW812.09 g/mol
LogP17.14
Rot. Bonds6

About N-(3-dibenzothiophen-4-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]aniline

N-(3-dibenzothiophen-4-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]aniline (PubChem CID 170143058) has the molecular formula C60H45NS and a molecular weight of 812.09 g/mol. Its IUPAC name is N-(3-dibenzothiophen-4-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]aniline.

Molecular Properties

Compound NameN-(3-dibenzothiophen-4-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]aniline
PubChem CID170143058
Molecular FormulaC60H45NS
Molecular Weight812.09 g/mol
Exact Mass811.33
IUPAC NameN-(3-dibenzothiophen-4-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]aniline
SMILESCC1(C)c2ccccc2-c2c(-c3ccccc3N(c3ccc(-c4cccc5c4C(C)(C)c4ccccc4-5)cc3)c3cccc(-c4cccc5c4sc4ccccc45)c3)cccc21
InChIInChI=1S/C60H45NS/c1-59(2)52-29-10-6-22-50(52)56-47(25-16-30-53(56)59)45-20-7-11-31-54(45)61(41-18-13-17-39(37-41)43-24-15-27-49-46-21-8-12-32-55(46)62-58(43)49)40-35-33-38(34-36-40)42-23-14-26-48-44-19-5-9-28-51(44)60(3,4)57(42)48/h5-37H,1-4H3
InChIKeyFIRGVRKUYKHFBD-UHFFFAOYSA-N
XLogP17.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.09
LogP ≤ 517.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-(2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-ylphenyl)fluoren-2-amine
CID 121391711
N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-1-amine
CID 118193740
N-(3-dibenzofuran-4-ylphenyl)-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethylfluoren-4-amine;N-(2-dibenzothiophen-4-ylphenyl)-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethylfluoren-4-amine;N-(4-dibenzothiophen-1-ylphenyl)-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethylfluoren-4-amine;methane
CID 158086390
N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethylfluoren-3-amine
CID 170143480
N,N-bis(4-dibenzothiophen-4-ylphenyl)-6,6,12,12-tetramethylindeno[1,2-b]fluoren-4-amine
CID 155095555
N-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121323910
3-(9,9-dimethylfluoren-4-yl)-N-[3-(9,9-dimethylfluoren-4-yl)phenyl]-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]aniline
CID 154972905
N-[3-(9,9-dimethylfluoren-4-yl)phenyl]-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 168790008
2-(9,9-dimethylfluoren-4-yl)-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline
CID 170142402
2-[3-(N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl]-N,N-diphenylaniline
CID 167086686
N-(3-dibenzofuran-4-ylphenyl)-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-4-amine;N-(2-dibenzothiophen-4-ylphenyl)-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-4-amine;N-(3-dibenzothiophen-1-ylphenyl)-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-4-amine;N-(4-dibenzothiophen-1-ylphenyl)-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-4-amine
CID 162208144
2-dibenzothiophen-3-yl-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-phenylaniline
CID 170140456

Frequently Asked Questions

What is the IUPAC name of N-(3-dibenzothiophen-4-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]aniline?
The IUPAC name of N-(3-dibenzothiophen-4-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]aniline (CID 170143058) is N-(3-dibenzothiophen-4-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]aniline.
What is the SMILES notation for N-(3-dibenzothiophen-4-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]aniline?
The canonical SMILES for N-(3-dibenzothiophen-4-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]aniline is CC1(C)c2ccccc2-c2c(-c3ccccc3N(c3ccc(-c4cccc5c4C(C)(C)c4ccccc4-5)cc3)c3cccc(-c4cccc5c4sc4ccccc45)c3)cccc21.
What is the InChIKey of N-(3-dibenzothiophen-4-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]aniline?
The InChIKey is FIRGVRKUYKHFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H45NS/c1-59(2)52-29-10-6-22-50(52)56-47(25-16-30-53(56)59)45-20-7-11-31-54(45)61(41-18-13-17-39(37-41)43-24-15-27-49-46-21-8-12-32-55(46)62-58(43)49)40-35-33-38(34-36-40)42-23-14-26-48-44-19-5-9-28-51(44)60(3,4)57(42)48/h5-37H,1-4H3.
What are the key properties of N-(3-dibenzothiophen-4-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]aniline?
N-(3-dibenzothiophen-4-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]aniline has a molecular weight of 812.09 g/mol, XLogP of 17.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-dibenzothiophen-4-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]aniline is sourced from PubChem (CID 170143058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).