N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-amine

C57H38N2S — CID 134529937

IUPACN,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-amine
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)-c3ccccc3C43c4cccc(N(c5ccccc5)c5ccccc5)c4-c4sc5ccccc5c43)cc2)cc1
InChIInChI=1S/C57H38N2S/c1-5-18-41(19-6-1)58(42-20-7-2-8-21-42)45-35-32-39(33-36-45)40-34-37-50-48(38-40)46-26-13-15-28-49(46)57(50)51-29-17-30-52(54(51)56-55(57)47-27-14-16-31-53(47)60-56)59(43-22-9-3-10-23-43)44-24-11-4-12-25-44/h1-38H
InChIKeySZLYCMMMRXNENX-UHFFFAOYSA-N
MW783.01 g/mol
LogP15.85
Rot. Bonds7

About N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-amine

N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-amine (PubChem CID 134529937) has the molecular formula C57H38N2S and a molecular weight of 783.01 g/mol. Its IUPAC name is N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-amine.

Molecular Properties

Compound NameN,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-amine
PubChem CID134529937
Molecular FormulaC57H38N2S
Molecular Weight783.01 g/mol
Exact Mass782.28
IUPAC NameN,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-amine
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)-c3ccccc3C43c4cccc(N(c5ccccc5)c5ccccc5)c4-c4sc5ccccc5c43)cc2)cc1
InChIInChI=1S/C57H38N2S/c1-5-18-41(19-6-1)58(42-20-7-2-8-21-42)45-35-32-39(33-36-45)40-34-37-50-48(38-40)46-26-13-15-28-49(46)57(50)51-29-17-30-52(54(51)56-55(57)47-27-14-16-31-53(47)60-56)59(43-22-9-3-10-23-43)44-24-11-4-12-25-44/h1-38H
InChIKeySZLYCMMMRXNENX-UHFFFAOYSA-N
XLogP15.85
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.01
LogP ≤ 515.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,2-diphenyl-N-[4-(4-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylphenyl)phenyl]aniline
CID 134551410
3-N',4-N-bis(9,9-dimethylfluoren-2-yl)-3-N',4-N-diphenylspiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3',4-diamine;1-N',1-N'-diphenyl-4-N-(2-phenylphenyl)-4-N-(4-phenylphenyl)spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-1',4-diamine;4-N,4-N-diphenyl-4-N'-(2-phenylphenyl)-4-N'-(4-phenylphenyl)spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4,4'-diamine
CID 159265460
3-N',4-N-dinaphthalen-2-yl-3-N',4-N-diphenylspiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3',4-diamine
CID 134529903
N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-N-phenyldibenzothiophen-4-amine
CID 129085176
N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-4-amine
CID 126538536
2-(4-carbazol-9-ylphenyl)-N-naphthalen-1-yl-N-phenylspiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-amine;1-N-naphthalen-1-yl-1-N,2-N'-diphenyl-2-N'-(4-phenylphenyl)spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-1,2'-diamine;3-N'-naphthalen-1-yl-3-N',4-N-diphenyl-4-N-(3-phenylphenyl)spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-3',4-diamine
CID 158290591
N,N-diphenyl-4-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-ylaniline
CID 130262865
N-(4-dibenzothiophen-2-ylphenyl)-9,9-dimethyl-N-phenylspiro[anthracene-10,9'-fluorene]-4'-amine
CID 167176354
N-(4-dibenzothiophen-1-ylphenyl)-4-[4-(9,9-dimethylfluoren-3-yl)phenyl]-N-phenylaniline
CID 168839664
2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-4-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915366
4-N-dibenzofuran-2-yl-4-N,4-N',4-N'-triphenylspiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4,4'-diamine;2-N,4-N'-di(dibenzofuran-2-yl)-2-N,4-N'-diphenylspiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2,4'-diamine;2-N-(9,9-diphenylfluoren-2-yl)-2-N,3-N',3-N'-triphenylspiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2,3'-diamine;2-N'-phenanthren-9-yl-2-N',4-N-diphenyl-4-N-(4-phenylphenyl)spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2',4-diamine
CID 159017223
N-(4-dibenzothiophen-1-ylphenyl)-N-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-3-phenylaniline
CID 168839391

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-amine?
The IUPAC name of N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-amine (CID 134529937) is N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-amine.
What is the SMILES notation for N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-amine?
The canonical SMILES for N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-amine is c1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)-c3ccccc3C43c4cccc(N(c5ccccc5)c5ccccc5)c4-c4sc5ccccc5c43)cc2)cc1.
What is the InChIKey of N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-amine?
The InChIKey is SZLYCMMMRXNENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N2S/c1-5-18-41(19-6-1)58(42-20-7-2-8-21-42)45-35-32-39(33-36-45)40-34-37-50-48(38-40)46-26-13-15-28-49(46)57(50)51-29-17-30-52(54(51)56-55(57)47-27-14-16-31-53(47)60-56)59(43-22-9-3-10-23-43)44-24-11-4-12-25-44/h1-38H.
What are the key properties of N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-amine?
N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-amine has a molecular weight of 783.01 g/mol, XLogP of 15.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-amine is sourced from PubChem (CID 134529937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).