3-N-dibenzofuran-4-yl-3-N,9-N',9-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-3,9'-diamine

C57H36N2OS — CID 134530057

IUPAC3-N-dibenzofuran-4-yl-3-N,9-N',9-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-3,9'-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3c(c2)-c2c(sc4ccccc24)C32c3ccccc3-c3cc(N(c4ccccc4)c4cccc5c4oc4ccccc45)ccc32)cc1
InChIInChI=1S/C57H36N2OS/c1-4-17-37(18-5-1)58(38-19-6-2-7-20-38)40-31-34-50-47(36-40)54-45-25-12-15-30-53(45)61-56(54)57(50)48-27-13-10-23-42(48)46-35-41(32-33-49(46)57)59(39-21-8-3-9-22-39)51-28-16-26-44-43-24-11-14-29-52(43)60-55(44)51/h1-36H
InChIKeyXZPJWANSBIHMTI-UHFFFAOYSA-N
MW797.00 g/mol
LogP16.08
Rot. Bonds6

About 3-N-dibenzofuran-4-yl-3-N,9-N',9-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-3,9'-diamine

3-N-dibenzofuran-4-yl-3-N,9-N',9-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-3,9'-diamine (PubChem CID 134530057) has the molecular formula C57H36N2OS and a molecular weight of 797.00 g/mol. Its IUPAC name is 3-N-dibenzofuran-4-yl-3-N,9-N',9-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-3,9'-diamine.

Molecular Properties

Compound Name3-N-dibenzofuran-4-yl-3-N,9-N',9-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-3,9'-diamine
PubChem CID134530057
Molecular FormulaC57H36N2OS
Molecular Weight797.00 g/mol
Exact Mass796.25
IUPAC Name3-N-dibenzofuran-4-yl-3-N,9-N',9-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-3,9'-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3c(c2)-c2c(sc4ccccc24)C32c3ccccc3-c3cc(N(c4ccccc4)c4cccc5c4oc4ccccc45)ccc32)cc1
InChIInChI=1S/C57H36N2OS/c1-4-17-37(18-5-1)58(38-19-6-2-7-20-38)40-31-34-50-47(36-40)54-45-25-12-15-30-53(45)61-56(54)57(50)48-27-13-10-23-42(48)46-35-41(32-33-49(46)57)59(39-21-8-3-9-22-39)51-28-16-26-44-43-24-11-14-29-52(43)60-55(44)51/h1-36H
InChIKeyXZPJWANSBIHMTI-UHFFFAOYSA-N
XLogP16.08
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.00
LogP ≤ 516.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-dibenzothiophen-2-yl-N-(9,9-diphenylfluoren-3-yl)dibenzofuran-4-amine
CID 121424840
2-N,10-N'-di(dibenzofuran-2-yl)-2-N,10-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,10'-diamine;3-N,3-N'-di(dibenzofuran-4-yl)-3-N,3-N'-diphenylspiro[9H-indeno[1,2-a]indene-10,9'-fluorene]-3,3'-diamine;4-N,9-N'-di(dibenzothiophen-2-yl)-4-N,9-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-4,9'-diamine
CID 157340766
N-dibenzofuran-2-yl-N-spiro[fluorene-9,9'-xanthene]-3-ylspiro[fluorene-9,9'-xanthene]-3-amine;N-dibenzofuran-4-yl-N-spiro[fluorene-9,9'-xanthene]-3-ylspiro[fluorene-9,9'-xanthene]-3-amine;N-phenyl-N-spiro[fluorene-9,9'-xanthene]-3-ylspiro[fluorene-9,9'-xanthene]-3-amine
CID 158083207
3-N-dibenzofuran-4-yl-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N',3-N-diphenyl-9,9'-spirobi[fluorene]-2',3-diamine
CID 168791333
9-N'-naphthalen-1-yl-2-N-naphthalen-2-yl-2-N,9-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,9'-diamine
CID 134530034
N-dibenzofuran-4-yl-N-(9,9-diphenylfluoren-3-yl)dibenzofuran-4-amine
CID 121424846
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
4-N-dibenzofuran-4-yl-2-N',2-N',4-N-triphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915337
1-N,1-N,4-N-triphenyl-4-N-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylbenzene-1,4-diamine
CID 134551493
2-N'-dibenzofuran-4-yl-4-N-naphthalen-1-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine;2-N'-dibenzothiophen-2-yl-4-N-naphthalen-1-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine;4-N-dibenzothiophen-2-yl-2-N'-naphthalen-1-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 161223026
N-(2-dibenzothiophen-1-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-amine
CID 176583430
N-[4-[4-(N-(9,9-dimethylfluoren-3-yl)-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 71126808

Frequently Asked Questions

What is the IUPAC name of 3-N-dibenzofuran-4-yl-3-N,9-N',9-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-3,9'-diamine?
The IUPAC name of 3-N-dibenzofuran-4-yl-3-N,9-N',9-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-3,9'-diamine (CID 134530057) is 3-N-dibenzofuran-4-yl-3-N,9-N',9-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-3,9'-diamine.
What is the SMILES notation for 3-N-dibenzofuran-4-yl-3-N,9-N',9-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-3,9'-diamine?
The canonical SMILES for 3-N-dibenzofuran-4-yl-3-N,9-N',9-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-3,9'-diamine is c1ccc(N(c2ccccc2)c2ccc3c(c2)-c2c(sc4ccccc24)C32c3ccccc3-c3cc(N(c4ccccc4)c4cccc5c4oc4ccccc45)ccc32)cc1.
What is the InChIKey of 3-N-dibenzofuran-4-yl-3-N,9-N',9-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-3,9'-diamine?
The InChIKey is XZPJWANSBIHMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N2OS/c1-4-17-37(18-5-1)58(38-19-6-2-7-20-38)40-31-34-50-47(36-40)54-45-25-12-15-30-53(45)61-56(54)57(50)48-27-13-10-23-42(48)46-35-41(32-33-49(46)57)59(39-21-8-3-9-22-39)51-28-16-26-44-43-24-11-14-29-52(43)60-55(44)51/h1-36H.
What are the key properties of 3-N-dibenzofuran-4-yl-3-N,9-N',9-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-3,9'-diamine?
3-N-dibenzofuran-4-yl-3-N,9-N',9-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-3,9'-diamine has a molecular weight of 797.00 g/mol, XLogP of 16.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-dibenzofuran-4-yl-3-N,9-N',9-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-3,9'-diamine is sourced from PubChem (CID 134530057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).