N-[2-[2-(N-dibenzothiophen-1-yl-3-phenylanilino)phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-11-amine

C68H44N2S2 — CID 167086931

IUPACN-[2-[2-(N-dibenzothiophen-1-yl-3-phenylanilino)phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-11-amine
SMILESc1ccc(-c2cccc(N(c3ccccc3-c3ccccc3N(c3ccc(-c4ccc5ccccc5c4)cc3)c3cccc4sc5ccc6ccccc6c5c34)c3cccc4sc5ccccc5c34)c2)cc1
InChIInChI=1S/C68H44N2S2/c1-2-17-45(18-3-1)50-22-14-23-53(44-50)70(60-30-15-33-63-66(60)57-27-10-13-32-62(57)71-63)59-29-12-9-26-56(59)55-25-8-11-28-58(55)69(52-40-37-47(38-41-52)51-36-35-46-19-4-5-21-49(46)43-51)61-31-16-34-64-68(61)67-54-24-7-6-20-48(54)39-42-65(67)72-64/h1-44H
InChIKeyZGMWPEMZNGNROQ-UHFFFAOYSA-N
MW953.25 g/mol
LogP20.67
Rot. Bonds9

About N-[2-[2-(N-dibenzothiophen-1-yl-3-phenylanilino)phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-11-amine

N-[2-[2-(N-dibenzothiophen-1-yl-3-phenylanilino)phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-11-amine (PubChem CID 167086931) has the molecular formula C68H44N2S2 and a molecular weight of 953.25 g/mol. Its IUPAC name is N-[2-[2-(N-dibenzothiophen-1-yl-3-phenylanilino)phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-11-amine.

Molecular Properties

Compound NameN-[2-[2-(N-dibenzothiophen-1-yl-3-phenylanilino)phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-11-amine
PubChem CID167086931
Molecular FormulaC68H44N2S2
Molecular Weight953.25 g/mol
Exact Mass952.29
IUPAC NameN-[2-[2-(N-dibenzothiophen-1-yl-3-phenylanilino)phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-11-amine
SMILESc1ccc(-c2cccc(N(c3ccccc3-c3ccccc3N(c3ccc(-c4ccc5ccccc5c4)cc3)c3cccc4sc5ccc6ccccc6c5c34)c3cccc4sc5ccccc5c34)c2)cc1
InChIInChI=1S/C68H44N2S2/c1-2-17-45(18-3-1)50-22-14-23-53(44-50)70(60-30-15-33-63-66(60)57-27-10-13-32-62(57)71-63)59-29-12-9-26-56(59)55-25-8-11-28-58(55)69(52-40-37-47(38-41-52)51-36-35-46-19-4-5-21-49(46)43-51)61-31-16-34-64-68(61)67-54-24-7-6-20-48(54)39-42-65(67)72-64/h1-44H
InChIKeyZGMWPEMZNGNROQ-UHFFFAOYSA-N
XLogP20.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.25
LogP ≤ 520.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[2-[2-(N-dibenzothiophen-1-yl-3-phenylanilino)phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-11-amine with MolForge

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Related Compounds

N-[2-[2-(N-dibenzothiophen-1-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 167086900
N-(2-dibenzothiophen-1-ylphenyl)-N-[3-(3-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-1-amine
CID 167325681
2-dibenzothiophen-1-yl-N-(3-dibenzothiophen-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
CID 163651994
2-dibenzothiophen-1-yl-N-(3-dibenzothiophen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
CID 163818280
N-(3-naphthalen-2-ylphenyl)-N-phenyldibenzothiophen-1-amine
CID 167324059
N-dibenzothiophen-1-yl-N-(3-naphthalen-2-ylphenyl)dibenzothiophen-1-amine
CID 167324324
2-dibenzothiophen-1-yl-N-(3-naphthalen-2-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 167326060
N-[7-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]-N-(3-phenylphenyl)dibenzothiophen-1-amine
CID 174256379
N-dibenzothiophen-1-yl-9-naphthalen-1-yl-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine
CID 166055346
N-(4-dibenzothiophen-2-ylphenyl)-N-(3-naphthalen-2-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172501643
6-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-[3-[3-[N-naphthalen-1-yl-3-(4-phenylphenyl)anilino]phenyl]phenyl]naphthalen-2-amine
CID 167086761
N-(2-dibenzothiophen-1-ylphenyl)-N-[3-(4-naphthalen-1-ylphenyl)phenyl]naphthalen-1-amine
CID 167324838

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(N-dibenzothiophen-1-yl-3-phenylanilino)phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-11-amine?
The IUPAC name of N-[2-[2-(N-dibenzothiophen-1-yl-3-phenylanilino)phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-11-amine (CID 167086931) is N-[2-[2-(N-dibenzothiophen-1-yl-3-phenylanilino)phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-11-amine.
What is the SMILES notation for N-[2-[2-(N-dibenzothiophen-1-yl-3-phenylanilino)phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-11-amine?
The canonical SMILES for N-[2-[2-(N-dibenzothiophen-1-yl-3-phenylanilino)phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-11-amine is c1ccc(-c2cccc(N(c3ccccc3-c3ccccc3N(c3ccc(-c4ccc5ccccc5c4)cc3)c3cccc4sc5ccc6ccccc6c5c34)c3cccc4sc5ccccc5c34)c2)cc1.
What is the InChIKey of N-[2-[2-(N-dibenzothiophen-1-yl-3-phenylanilino)phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-11-amine?
The InChIKey is ZGMWPEMZNGNROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H44N2S2/c1-2-17-45(18-3-1)50-22-14-23-53(44-50)70(60-30-15-33-63-66(60)57-27-10-13-32-62(57)71-63)59-29-12-9-26-56(59)55-25-8-11-28-58(55)69(52-40-37-47(38-41-52)51-36-35-46-19-4-5-21-49(46)43-51)61-31-16-34-64-68(61)67-54-24-7-6-20-48(54)39-42-65(67)72-64/h1-44H.
What are the key properties of N-[2-[2-(N-dibenzothiophen-1-yl-3-phenylanilino)phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-11-amine?
N-[2-[2-(N-dibenzothiophen-1-yl-3-phenylanilino)phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-11-amine has a molecular weight of 953.25 g/mol, XLogP of 20.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(N-dibenzothiophen-1-yl-3-phenylanilino)phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-11-amine is sourced from PubChem (CID 167086931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).