4-N'-dibenzothiophen-1-yl-4-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-4',5-diamine

C59H38N2S — CID 168775519

IUPAC4-N'-dibenzothiophen-1-yl-4-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-4',5-diamine
SMILESc1ccc(N(c2ccccc2)c2c3c(cc4ccccc24)C2(c4ccccc4-c4c(N(c5ccccc5)c5cccc6sc7ccccc7c56)cccc42)c2ccccc2-3)cc1
InChIInChI=1S/C59H38N2S/c1-4-21-40(22-5-1)60(41-23-6-2-7-24-41)58-43-27-11-10-20-39(43)38-50-56(58)45-29-13-16-32-48(45)59(50)47-31-15-12-28-44(47)55-49(59)33-18-34-51(55)61(42-25-8-3-9-26-42)52-35-19-37-54-57(52)46-30-14-17-36-53(46)62-54/h1-38H
InChIKeyPVRDMGHFUOETHM-UHFFFAOYSA-N
MW807.03 g/mol
LogP16.49
Rot. Bonds6

About 4-N'-dibenzothiophen-1-yl-4-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-4',5-diamine

4-N'-dibenzothiophen-1-yl-4-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-4',5-diamine (PubChem CID 168775519) has the molecular formula C59H38N2S and a molecular weight of 807.03 g/mol. Its IUPAC name is 4-N'-dibenzothiophen-1-yl-4-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-4',5-diamine.

Molecular Properties

Compound Name4-N'-dibenzothiophen-1-yl-4-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-4',5-diamine
PubChem CID168775519
Molecular FormulaC59H38N2S
Molecular Weight807.03 g/mol
Exact Mass806.28
IUPAC Name4-N'-dibenzothiophen-1-yl-4-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-4',5-diamine
SMILESc1ccc(N(c2ccccc2)c2c3c(cc4ccccc24)C2(c4ccccc4-c4c(N(c5ccccc5)c5cccc6sc7ccccc7c56)cccc42)c2ccccc2-3)cc1
InChIInChI=1S/C59H38N2S/c1-4-21-40(22-5-1)60(41-23-6-2-7-24-41)58-43-27-11-10-20-39(43)38-50-56(58)45-29-13-16-32-48(45)59(50)47-31-15-12-28-44(47)55-49(59)33-18-34-51(55)61(42-25-8-3-9-26-42)52-35-19-37-54-57(52)46-30-14-17-36-53(46)62-54/h1-38H
InChIKeyPVRDMGHFUOETHM-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

2-N'-dibenzothiophen-1-yl-2-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-2',5-diamine
CID 168774981
4-N',4-N',5-N-triphenyl-5-N-(2-phenylphenyl)spiro[benzo[b]fluorene-11,9'-fluorene]-4',5-diamine
CID 168775272
N-(9,9-diphenylfluoren-4-yl)-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-amine
CID 172545021
N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-4-amine
CID 126538536
N-(9,9-diphenylfluoren-4-yl)-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-1-amine
CID 172544905
4-N-dibenzothiophen-1-yl-2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 167177170
2-N-dibenzothiophen-1-yl-1-N,1-N-diphenyl-2-N-spiro[fluorene-9,9'-xanthene]-4-ylbenzene-1,2-diamine
CID 166960048
N-(9,9-diphenylfluoren-4-yl)-N-[4-[4-[4-(4-naphthalen-1-ylphenyl)phenyl]phenyl]phenyl]dibenzothiophen-1-amine
CID 172544772
N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine
CID 130308861
N-(4-dibenzothiophen-1-ylphenyl)-9,9-diphenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]fluoren-4-amine
CID 170302327
4-N',4-N',10-N,10-N-tetraphenylspiro[benzo[b]fluorene-11,9'-fluorene]-4',10-diamine
CID 168775348
N-[3-(3-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)naphtho[2,1-b][1]benzothiol-6-amine
CID 171444423

Frequently Asked Questions

What is the IUPAC name of 4-N'-dibenzothiophen-1-yl-4-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-4',5-diamine?
The IUPAC name of 4-N'-dibenzothiophen-1-yl-4-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-4',5-diamine (CID 168775519) is 4-N'-dibenzothiophen-1-yl-4-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-4',5-diamine.
What is the SMILES notation for 4-N'-dibenzothiophen-1-yl-4-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-4',5-diamine?
The canonical SMILES for 4-N'-dibenzothiophen-1-yl-4-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-4',5-diamine is c1ccc(N(c2ccccc2)c2c3c(cc4ccccc24)C2(c4ccccc4-c4c(N(c5ccccc5)c5cccc6sc7ccccc7c56)cccc42)c2ccccc2-3)cc1.
What is the InChIKey of 4-N'-dibenzothiophen-1-yl-4-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-4',5-diamine?
The InChIKey is PVRDMGHFUOETHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N2S/c1-4-21-40(22-5-1)60(41-23-6-2-7-24-41)58-43-27-11-10-20-39(43)38-50-56(58)45-29-13-16-32-48(45)59(50)47-31-15-12-28-44(47)55-49(59)33-18-34-51(55)61(42-25-8-3-9-26-42)52-35-19-37-54-57(52)46-30-14-17-36-53(46)62-54/h1-38H.
What are the key properties of 4-N'-dibenzothiophen-1-yl-4-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-4',5-diamine?
4-N'-dibenzothiophen-1-yl-4-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-4',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 4-N'-dibenzothiophen-1-yl-4-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-4',5-diamine is sourced from PubChem (CID 168775519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).