N-[2-[2-(N-dibenzothiophen-1-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine

C68H44N2S2 — CID 167086900

IUPACN-[2-[2-(N-dibenzothiophen-1-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3-c3ccccc3N(c3cccc(-c4ccc5ccccc5c4)c3)c3cccc4sc5ccccc5c34)c3cccc4sc5c6ccccc6ccc5c34)cc2)cc1
InChIInChI=1S/C68H44N2S2/c1-2-17-45(18-3-1)47-37-40-52(41-38-47)69(62-31-16-34-65-67(62)58-42-39-48-20-6-7-24-54(48)68(58)72-65)59-28-11-8-25-55(59)56-26-9-12-29-60(56)70(61-30-15-33-64-66(61)57-27-10-13-32-63(57)71-64)53-23-14-22-50(44-53)51-36-35-46-19-4-5-21-49(46)43-51/h1-44H
InChIKeyITXIOXOUNFVDBQ-UHFFFAOYSA-N
MW953.25 g/mol
LogP20.67
Rot. Bonds9

About N-[2-[2-(N-dibenzothiophen-1-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine

N-[2-[2-(N-dibenzothiophen-1-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine (PubChem CID 167086900) 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-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine.

Molecular Properties

Compound NameN-[2-[2-(N-dibenzothiophen-1-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
PubChem CID167086900
Molecular FormulaC68H44N2S2
Molecular Weight953.25 g/mol
Exact Mass952.29
IUPAC NameN-[2-[2-(N-dibenzothiophen-1-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3-c3ccccc3N(c3cccc(-c4ccc5ccccc5c4)c3)c3cccc4sc5ccccc5c34)c3cccc4sc5c6ccccc6ccc5c34)cc2)cc1
InChIInChI=1S/C68H44N2S2/c1-2-17-45(18-3-1)47-37-40-52(41-38-47)69(62-31-16-34-65-67(62)58-42-39-48-20-6-7-24-54(48)68(58)72-65)59-28-11-8-25-55(59)56-26-9-12-29-60(56)70(61-30-15-33-64-66(61)57-27-10-13-32-63(57)71-64)53-23-14-22-50(44-53)51-36-35-46-19-4-5-21-49(46)43-51/h1-44H
InChIKeyITXIOXOUNFVDBQ-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

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Related Compounds

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
N-[2-[2-(N-dibenzothiophen-4-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine
CID 167086859
N-(2-dibenzothiophen-1-ylphenyl)-N-[3-(3-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-1-amine
CID 167325681
2-dibenzothiophen-1-yl-N-(3-dibenzothiophen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
CID 163818280
N-[2-[3-(N-dibenzothiophen-3-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-9-amine
CID 167086451
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,N-bis(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 170050252
2-dibenzothiophen-1-yl-N-(3-dibenzothiophen-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
CID 163651994
N-dibenzothiophen-1-yl-N-(3-naphthalen-2-ylphenyl)dibenzothiophen-4-amine
CID 167323759
N-[2-[2-(4-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)anilino)phenyl]phenyl]-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 167086408

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(N-dibenzothiophen-1-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine?
The IUPAC name of 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) is N-[2-[2-(N-dibenzothiophen-1-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine.
What is the SMILES notation for N-[2-[2-(N-dibenzothiophen-1-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine?
The canonical SMILES for N-[2-[2-(N-dibenzothiophen-1-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine is c1ccc(-c2ccc(N(c3ccccc3-c3ccccc3N(c3cccc(-c4ccc5ccccc5c4)c3)c3cccc4sc5ccccc5c34)c3cccc4sc5c6ccccc6ccc5c34)cc2)cc1.
What is the InChIKey of N-[2-[2-(N-dibenzothiophen-1-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine?
The InChIKey is ITXIOXOUNFVDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H44N2S2/c1-2-17-45(18-3-1)47-37-40-52(41-38-47)69(62-31-16-34-65-67(62)58-42-39-48-20-6-7-24-54(48)68(58)72-65)59-28-11-8-25-55(59)56-26-9-12-29-60(56)70(61-30-15-33-64-66(61)57-27-10-13-32-63(57)71-64)53-23-14-22-50(44-53)51-36-35-46-19-4-5-21-49(46)43-51/h1-44H.
What are the key properties of N-[2-[2-(N-dibenzothiophen-1-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine?
N-[2-[2-(N-dibenzothiophen-1-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-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-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine is sourced from PubChem (CID 167086900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).