3-N-dibenzothiophen-2-yl-2-N,3-N-diphenyl-2-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiole-2,3-diamine

C56H36N2S2 — CID 166856566

IUPAC3-N-dibenzothiophen-2-yl-2-N,3-N-diphenyl-2-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiole-2,3-diamine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cc4c(cc3N(c3ccccc3)c3ccc5sc6ccccc6c5c3)sc3cc5ccccc5cc34)c3ccccc23)cc1
InChIInChI=1S/C56H36N2S2/c1-4-16-37(17-5-1)43-29-30-50(45-25-13-12-24-44(43)45)58(41-22-8-3-9-23-41)51-35-49-47-32-38-18-10-11-19-39(38)33-55(47)60-56(49)36-52(51)57(40-20-6-2-7-21-40)42-28-31-54-48(34-42)46-26-14-15-27-53(46)59-54/h1-36H
InChIKeyNTUXMFRFRFRIJJ-UHFFFAOYSA-N
MW801.05 g/mol
LogP17.34
Rot. Bonds7

About 3-N-dibenzothiophen-2-yl-2-N,3-N-diphenyl-2-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiole-2,3-diamine

3-N-dibenzothiophen-2-yl-2-N,3-N-diphenyl-2-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiole-2,3-diamine (PubChem CID 166856566) has the molecular formula C56H36N2S2 and a molecular weight of 801.05 g/mol. Its IUPAC name is 3-N-dibenzothiophen-2-yl-2-N,3-N-diphenyl-2-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiole-2,3-diamine.

Molecular Properties

Compound Name3-N-dibenzothiophen-2-yl-2-N,3-N-diphenyl-2-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiole-2,3-diamine
PubChem CID166856566
Molecular FormulaC56H36N2S2
Molecular Weight801.05 g/mol
Exact Mass800.23
IUPAC Name3-N-dibenzothiophen-2-yl-2-N,3-N-diphenyl-2-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiole-2,3-diamine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cc4c(cc3N(c3ccccc3)c3ccc5sc6ccccc6c5c3)sc3cc5ccccc5cc34)c3ccccc23)cc1
InChIInChI=1S/C56H36N2S2/c1-4-16-37(17-5-1)43-29-30-50(45-25-13-12-24-44(43)45)58(41-22-8-3-9-23-41)51-35-49-47-32-38-18-10-11-19-39(38)33-55(47)60-56(49)36-52(51)57(40-20-6-2-7-21-40)42-28-31-54-48(34-42)46-26-14-15-27-53(46)59-54/h1-36H
InChIKeyNTUXMFRFRFRIJJ-UHFFFAOYSA-N
XLogP17.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.05
LogP ≤ 517.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-N-dibenzothiophen-2-yl-2-N,3-N-diphenyl-2-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiole-2,3-diamine with MolForge

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Related Compounds

N-[4-[4-(N-dibenzothiophen-2-ylanilino)naphthalen-1-yl]phenyl]-N-phenyldibenzothiophen-2-amine
CID 71126719
N-(4-dibenzothiophen-2-ylnaphthalen-1-yl)-N-phenyldibenzothiophen-3-amine
CID 129085320
N-(6-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-2-amine
CID 169007266
N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[2,3-b][1]benzothiol-2-amine
CID 169007795
1-N-dibenzothiophen-3-yl-4-N-phenyl-4-N-(4-phenylnaphthalen-1-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 177116967
N-phenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]naphthalen-1-yl]dibenzothiophen-3-amine
CID 153299795
N-dibenzothiophen-2-yl-N,1-diphenyldibenzothiophen-4-amine
CID 171435230
N-dibenzothiophen-2-yl-N-(5-naphthalen-1-yl-2-phenylphenyl)dibenzothiophen-3-amine
CID 167235674
N-(3-dibenzothiophen-2-ylphenyl)-5-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)-2-phenylaniline
CID 167234029
N-[4-[4-(N-dibenzothiophen-2-ylanilino)naphthalen-1-yl]phenyl]-N-phenyldibenzofuran-3-amine
CID 153299753
7-N-dibenzothiophen-3-yl-7-N-[3-(N-naphthalen-2-ylanilino)phenyl]-2-N-phenyl-2-N-(2-phenylphenyl)dibenzothiophene-2,7-diamine
CID 131979897
N-[4-[6-[4-(N-dibenzothiophen-2-yl-2,4-diphenylanilino)phenyl]pyren-1-yl]phenyl]-N-(2,4-diphenylphenyl)dibenzothiophen-2-amine
CID 118012272

Frequently Asked Questions

What is the IUPAC name of 3-N-dibenzothiophen-2-yl-2-N,3-N-diphenyl-2-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiole-2,3-diamine?
The IUPAC name of 3-N-dibenzothiophen-2-yl-2-N,3-N-diphenyl-2-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiole-2,3-diamine (CID 166856566) is 3-N-dibenzothiophen-2-yl-2-N,3-N-diphenyl-2-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiole-2,3-diamine.
What is the SMILES notation for 3-N-dibenzothiophen-2-yl-2-N,3-N-diphenyl-2-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiole-2,3-diamine?
The canonical SMILES for 3-N-dibenzothiophen-2-yl-2-N,3-N-diphenyl-2-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiole-2,3-diamine is c1ccc(-c2ccc(N(c3ccccc3)c3cc4c(cc3N(c3ccccc3)c3ccc5sc6ccccc6c5c3)sc3cc5ccccc5cc34)c3ccccc23)cc1.
What is the InChIKey of 3-N-dibenzothiophen-2-yl-2-N,3-N-diphenyl-2-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiole-2,3-diamine?
The InChIKey is NTUXMFRFRFRIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N2S2/c1-4-16-37(17-5-1)43-29-30-50(45-25-13-12-24-44(43)45)58(41-22-8-3-9-23-41)51-35-49-47-32-38-18-10-11-19-39(38)33-55(47)60-56(49)36-52(51)57(40-20-6-2-7-21-40)42-28-31-54-48(34-42)46-26-14-15-27-53(46)59-54/h1-36H.
What are the key properties of 3-N-dibenzothiophen-2-yl-2-N,3-N-diphenyl-2-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiole-2,3-diamine?
3-N-dibenzothiophen-2-yl-2-N,3-N-diphenyl-2-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiole-2,3-diamine has a molecular weight of 801.05 g/mol, XLogP of 17.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-dibenzothiophen-2-yl-2-N,3-N-diphenyl-2-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiole-2,3-diamine is sourced from PubChem (CID 166856566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).