2-N'-dibenzothiophen-1-yl-2-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-2',5-diamine

C59H38N2S — CID 168774981

IUPAC2-N'-dibenzothiophen-1-yl-2-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-2',5-diamine
SMILESc1ccc(N(c2ccccc2)c2c3c(cc4ccccc24)C2(c4ccccc4-c4ccc(N(c5ccccc5)c5cccc6sc7ccccc7c56)cc42)c2ccccc2-3)cc1
InChIInChI=1S/C59H38N2S/c1-4-20-40(21-5-1)60(53-32-18-34-55-57(53)48-29-14-17-33-54(48)62-55)43-35-36-46-45-27-12-15-30-49(45)59(51(46)38-43)50-31-16-13-28-47(50)56-52(59)37-39-19-10-11-26-44(39)58(56)61(41-22-6-2-7-23-41)42-24-8-3-9-25-42/h1-38H
InChIKeyJLHLMRUOZBMOLJ-UHFFFAOYSA-N
MW807.03 g/mol
LogP16.49
Rot. Bonds6

About 2-N'-dibenzothiophen-1-yl-2-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-2',5-diamine

2-N'-dibenzothiophen-1-yl-2-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-2',5-diamine (PubChem CID 168774981) has the molecular formula C59H38N2S and a molecular weight of 807.03 g/mol. Its IUPAC name is 2-N'-dibenzothiophen-1-yl-2-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-2',5-diamine.

Molecular Properties

Compound Name2-N'-dibenzothiophen-1-yl-2-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-2',5-diamine
PubChem CID168774981
Molecular FormulaC59H38N2S
Molecular Weight807.03 g/mol
Exact Mass806.28
IUPAC Name2-N'-dibenzothiophen-1-yl-2-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-2',5-diamine
SMILESc1ccc(N(c2ccccc2)c2c3c(cc4ccccc24)C2(c4ccccc4-c4ccc(N(c5ccccc5)c5cccc6sc7ccccc7c56)cc42)c2ccccc2-3)cc1
InChIInChI=1S/C59H38N2S/c1-4-20-40(21-5-1)60(53-32-18-34-55-57(53)48-29-14-17-33-54(48)62-55)43-35-36-46-45-27-12-15-30-49(45)59(51(46)38-43)50-31-16-13-28-47(50)56-52(59)37-39-19-10-11-26-44(39)58(56)61(41-22-6-2-7-23-41)42-24-8-3-9-25-42/h1-38H
InChIKeyJLHLMRUOZBMOLJ-UHFFFAOYSA-N
XLogP16.49
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.03
LogP ≤ 516.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-N'-dibenzothiophen-1-yl-4-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-4',5-diamine
CID 168775519
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
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-(2-dibenzothiophen-1-yl-3-phenylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-2-amine
CID 167293356
N-(9,9'-spirobi[fluorene]-1-yl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-1-amine
CID 135271149
N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine
CID 130309086
2-N'-dibenzothiophen-2-yl-2-N',4-N,4-N-triphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915452
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-naphthalen-1-yldibenzothiophen-1-amine
CID 156664763
N-(9,9-dimethylfluoren-2-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-1-amine
CID 146295016
2-N-naphthalen-1-yl-2-N,8-N',8-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine
CID 134529814
N-(2-dibenzothiophen-1-ylphenyl)-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 176583107
2-N'-dibenzothiophen-1-yl-2-N'-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
CID 168791403

Frequently Asked Questions

What is the IUPAC name of 2-N'-dibenzothiophen-1-yl-2-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-2',5-diamine?
The IUPAC name of 2-N'-dibenzothiophen-1-yl-2-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-2',5-diamine (CID 168774981) is 2-N'-dibenzothiophen-1-yl-2-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-2',5-diamine.
What is the SMILES notation for 2-N'-dibenzothiophen-1-yl-2-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-2',5-diamine?
The canonical SMILES for 2-N'-dibenzothiophen-1-yl-2-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-2',5-diamine is c1ccc(N(c2ccccc2)c2c3c(cc4ccccc24)C2(c4ccccc4-c4ccc(N(c5ccccc5)c5cccc6sc7ccccc7c56)cc42)c2ccccc2-3)cc1.
What is the InChIKey of 2-N'-dibenzothiophen-1-yl-2-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-2',5-diamine?
The InChIKey is JLHLMRUOZBMOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N2S/c1-4-20-40(21-5-1)60(53-32-18-34-55-57(53)48-29-14-17-33-54(48)62-55)43-35-36-46-45-27-12-15-30-49(45)59(51(46)38-43)50-31-16-13-28-47(50)56-52(59)37-39-19-10-11-26-44(39)58(56)61(41-22-6-2-7-23-41)42-24-8-3-9-25-42/h1-38H.
What are the key properties of 2-N'-dibenzothiophen-1-yl-2-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-2',5-diamine?
2-N'-dibenzothiophen-1-yl-2-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-2',5-diamine has a molecular weight of 807.03 g/mol, XLogP of 16.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N'-dibenzothiophen-1-yl-2-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-2',5-diamine is sourced from PubChem (CID 168774981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).