2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-diphenylspiro[fluorene-9,9'-xanthene]-2',7'-diamine

C61H38N2OS2 — CID 167178046

IUPAC2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-diphenylspiro[fluorene-9,9'-xanthene]-2',7'-diamine
SMILESc1ccc(N(c2ccc3c(c2)C2(c4cc(N(c5ccccc5)c5cccc6c5sc5ccccc56)ccc4O3)c3ccccc3-c3ccccc32)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C61H38N2OS2/c1-3-17-39(18-4-1)62(53-29-15-25-47-45-23-9-13-31-57(45)65-59(47)53)41-33-35-55-51(37-41)61(49-27-11-7-21-43(49)44-22-8-12-28-50(44)61)52-38-42(34-36-56(52)64-55)63(40-19-5-2-6-20-40)54-30-16-26-48-46-24-10-14-32-58(46)66-60(48)54/h1-38H
InChIKeyNJLGRRWOADSWSY-UHFFFAOYSA-N
MW879.12 g/mol
LogP17.83
Rot. Bonds6

About 2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-diphenylspiro[fluorene-9,9'-xanthene]-2',7'-diamine

2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-diphenylspiro[fluorene-9,9'-xanthene]-2',7'-diamine (PubChem CID 167178046) has the molecular formula C61H38N2OS2 and a molecular weight of 879.12 g/mol. Its IUPAC name is 2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-diphenylspiro[fluorene-9,9'-xanthene]-2',7'-diamine.

Molecular Properties

Compound Name2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-diphenylspiro[fluorene-9,9'-xanthene]-2',7'-diamine
PubChem CID167178046
Molecular FormulaC61H38N2OS2
Molecular Weight879.12 g/mol
Exact Mass878.24
IUPAC Name2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-diphenylspiro[fluorene-9,9'-xanthene]-2',7'-diamine
SMILESc1ccc(N(c2ccc3c(c2)C2(c4cc(N(c5ccccc5)c5cccc6c5sc5ccccc56)ccc4O3)c3ccccc3-c3ccccc32)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C61H38N2OS2/c1-3-17-39(18-4-1)62(53-29-15-25-47-45-23-9-13-31-57(45)65-59(47)53)41-33-35-55-51(37-41)61(49-27-11-7-21-43(49)44-22-8-12-28-50(44)61)52-38-42(34-36-56(52)64-55)63(40-19-5-2-6-20-40)54-30-16-26-48-46-24-10-14-32-58(46)66-60(48)54/h1-38H
InChIKeyNJLGRRWOADSWSY-UHFFFAOYSA-N
XLogP17.83
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.12
LogP ≤ 517.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-dibenzothiophen-4-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138476738
4-N-dibenzothiophen-4-yl-2-N,2-N-diphenyl-4-N-spiro[fluorene-9,9'-xanthene]-2'-yldibenzofuran-2,4-diamine
CID 169305132
N-dibenzothiophen-4-yl-N-spiro[fluorene-9,9'-xanthene]-4-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138475881
2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-4-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915366
N-[4-phenyl-3-(2-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine
CID 168788810
4-N-dibenzothiophen-1-yl-2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 167177170
N-(4-naphthalen-1-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine
CID 147331845
3-N-dibenzothiophen-3-yl-3-N-naphthalen-1-yl-6-N-phenyl-6-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophene-3,6-diamine
CID 167230322
N-(9,9-diphenylfluoren-2-yl)-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 118298078
2-N'-dibenzothiophen-4-yl-2-N,2-N,2-N',3,3'-pentakis-phenyl-9,9'-spirobi[fluorene]-2,2'-diamine
CID 168791741
2-N-dibenzothiophen-2-yl-8-N'-dibenzothiophen-4-yl-2-N,8-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine
CID 134529832
N-dibenzothiophen-4-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine
CID 138476718

Frequently Asked Questions

What is the IUPAC name of 2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-diphenylspiro[fluorene-9,9'-xanthene]-2',7'-diamine?
The IUPAC name of 2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-diphenylspiro[fluorene-9,9'-xanthene]-2',7'-diamine (CID 167178046) is 2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-diphenylspiro[fluorene-9,9'-xanthene]-2',7'-diamine.
What is the SMILES notation for 2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-diphenylspiro[fluorene-9,9'-xanthene]-2',7'-diamine?
The canonical SMILES for 2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-diphenylspiro[fluorene-9,9'-xanthene]-2',7'-diamine is c1ccc(N(c2ccc3c(c2)C2(c4cc(N(c5ccccc5)c5cccc6c5sc5ccccc56)ccc4O3)c3ccccc3-c3ccccc32)c2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of 2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-diphenylspiro[fluorene-9,9'-xanthene]-2',7'-diamine?
The InChIKey is NJLGRRWOADSWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N2OS2/c1-3-17-39(18-4-1)62(53-29-15-25-47-45-23-9-13-31-57(45)65-59(47)53)41-33-35-55-51(37-41)61(49-27-11-7-21-43(49)44-22-8-12-28-50(44)61)52-38-42(34-36-56(52)64-55)63(40-19-5-2-6-20-40)54-30-16-26-48-46-24-10-14-32-58(46)66-60(48)54/h1-38H.
What are the key properties of 2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-diphenylspiro[fluorene-9,9'-xanthene]-2',7'-diamine?
2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-diphenylspiro[fluorene-9,9'-xanthene]-2',7'-diamine has a molecular weight of 879.12 g/mol, XLogP of 17.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-diphenylspiro[fluorene-9,9'-xanthene]-2',7'-diamine is sourced from PubChem (CID 167178046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).