N-[2-(9-phenylfluoren-9-yl)phenyl]-N-[3-(9-phenylthioxanthen-9-yl)phenyl]dibenzothiophen-1-amine

C62H41NS2 — CID 166679005

IUPACN-[2-(9-phenylfluoren-9-yl)phenyl]-N-[3-(9-phenylthioxanthen-9-yl)phenyl]dibenzothiophen-1-amine
SMILESc1ccc(C2(c3cccc(N(c4ccccc4C4(c5ccccc5)c5ccccc5-c5ccccc54)c4cccc5sc6ccccc6c45)c3)c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C62H41NS2/c1-3-21-42(22-4-1)61(52-33-13-17-38-57(52)65-58-39-18-14-34-53(58)61)44-25-19-26-45(41-44)63(55-36-20-40-59-60(55)48-29-9-16-37-56(48)64-59)54-35-15-12-32-51(54)62(43-23-5-2-6-24-43)49-30-10-7-27-46(49)47-28-8-11-31-50(47)62/h1-41H
InChIKeyXRYNSMUEYFEIBR-UHFFFAOYSA-N
MW864.15 g/mol
LogP16.73
Rot. Bonds7

About N-[2-(9-phenylfluoren-9-yl)phenyl]-N-[3-(9-phenylthioxanthen-9-yl)phenyl]dibenzothiophen-1-amine

N-[2-(9-phenylfluoren-9-yl)phenyl]-N-[3-(9-phenylthioxanthen-9-yl)phenyl]dibenzothiophen-1-amine (PubChem CID 166679005) has the molecular formula C62H41NS2 and a molecular weight of 864.15 g/mol. Its IUPAC name is N-[2-(9-phenylfluoren-9-yl)phenyl]-N-[3-(9-phenylthioxanthen-9-yl)phenyl]dibenzothiophen-1-amine.

Molecular Properties

Compound NameN-[2-(9-phenylfluoren-9-yl)phenyl]-N-[3-(9-phenylthioxanthen-9-yl)phenyl]dibenzothiophen-1-amine
PubChem CID166679005
Molecular FormulaC62H41NS2
Molecular Weight864.15 g/mol
Exact Mass863.27
IUPAC NameN-[2-(9-phenylfluoren-9-yl)phenyl]-N-[3-(9-phenylthioxanthen-9-yl)phenyl]dibenzothiophen-1-amine
SMILESc1ccc(C2(c3cccc(N(c4ccccc4C4(c5ccccc5)c5ccccc5-c5ccccc54)c4cccc5sc6ccccc6c45)c3)c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C62H41NS2/c1-3-21-42(22-4-1)61(52-33-13-17-38-57(52)65-58-39-18-14-34-53(58)61)44-25-19-26-45(41-44)63(55-36-20-40-59-60(55)48-29-9-16-37-56(48)64-59)54-35-15-12-32-51(54)62(43-23-5-2-6-24-43)49-30-10-7-27-46(49)47-28-8-11-31-50(47)62/h1-41H
InChIKeyXRYNSMUEYFEIBR-UHFFFAOYSA-N
XLogP16.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.15
LogP ≤ 516.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 176605585
N-dibenzothiophen-3-yl-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine
CID 162771361
N-(4-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N-phenyldibenzothiophen-1-amine
CID 156664835
7-(9-phenylfluoren-9-yl)-N,N-bis(4-phenylphenyl)dibenzothiophen-1-amine
CID 163485667
2,7-ditert-butyl-N-dibenzothiophen-1-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2'-amine
CID 174290586
N-phenyl-N-[7-(9-phenylfluoren-9-yl)dibenzothiophen-1-yl]dibenzofuran-3-amine
CID 163626827
N-[2-(9-phenylfluoren-9-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine
CID 165158322
N-(9,9'-spirobi[fluorene]-1-yl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-1-amine
CID 135271149
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-phenyl-3-(9-phenylfluoren-9-yl)aniline;9,9-dimethyl-N-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]fluoren-4-amine;N-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]dibenzothiophen-1-amine
CID 162180065
N-(9,9-diphenylfluoren-2-yl)-N-phenyl-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine
CID 165083626
N-dibenzothiophen-1-yl-N-(9,9-diphenylfluoren-4-yl)dibenzofuran-3-amine
CID 121424663
3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine
CID 169305086

Frequently Asked Questions

What is the IUPAC name of N-[2-(9-phenylfluoren-9-yl)phenyl]-N-[3-(9-phenylthioxanthen-9-yl)phenyl]dibenzothiophen-1-amine?
The IUPAC name of N-[2-(9-phenylfluoren-9-yl)phenyl]-N-[3-(9-phenylthioxanthen-9-yl)phenyl]dibenzothiophen-1-amine (CID 166679005) is N-[2-(9-phenylfluoren-9-yl)phenyl]-N-[3-(9-phenylthioxanthen-9-yl)phenyl]dibenzothiophen-1-amine.
What is the SMILES notation for N-[2-(9-phenylfluoren-9-yl)phenyl]-N-[3-(9-phenylthioxanthen-9-yl)phenyl]dibenzothiophen-1-amine?
The canonical SMILES for N-[2-(9-phenylfluoren-9-yl)phenyl]-N-[3-(9-phenylthioxanthen-9-yl)phenyl]dibenzothiophen-1-amine is c1ccc(C2(c3cccc(N(c4ccccc4C4(c5ccccc5)c5ccccc5-c5ccccc54)c4cccc5sc6ccccc6c45)c3)c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of N-[2-(9-phenylfluoren-9-yl)phenyl]-N-[3-(9-phenylthioxanthen-9-yl)phenyl]dibenzothiophen-1-amine?
The InChIKey is XRYNSMUEYFEIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41NS2/c1-3-21-42(22-4-1)61(52-33-13-17-38-57(52)65-58-39-18-14-34-53(58)61)44-25-19-26-45(41-44)63(55-36-20-40-59-60(55)48-29-9-16-37-56(48)64-59)54-35-15-12-32-51(54)62(43-23-5-2-6-24-43)49-30-10-7-27-46(49)47-28-8-11-31-50(47)62/h1-41H.
What are the key properties of N-[2-(9-phenylfluoren-9-yl)phenyl]-N-[3-(9-phenylthioxanthen-9-yl)phenyl]dibenzothiophen-1-amine?
N-[2-(9-phenylfluoren-9-yl)phenyl]-N-[3-(9-phenylthioxanthen-9-yl)phenyl]dibenzothiophen-1-amine has a molecular weight of 864.15 g/mol, XLogP of 16.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(9-phenylfluoren-9-yl)phenyl]-N-[3-(9-phenylthioxanthen-9-yl)phenyl]dibenzothiophen-1-amine is sourced from PubChem (CID 166679005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).