N-[3-[3-(N-dibenzothiophen-1-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-1-amine

C60H40N2S2 — CID 167086970

IUPACN-[3-[3-(N-dibenzothiophen-1-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-1-amine
SMILESc1ccc(-c2ccccc2N(c2cccc(-c3cccc(N(c4ccccc4-c4ccccc4)c4cccc5sc6ccccc6c45)c3)c2)c2cccc3sc4ccccc4c23)cc1
InChIInChI=1S/C60H40N2S2/c1-3-19-41(20-4-1)47-27-7-11-31-51(47)61(53-33-17-37-57-59(53)49-29-9-13-35-55(49)63-57)45-25-15-23-43(39-45)44-24-16-26-46(40-44)62(52-32-12-8-28-48(52)42-21-5-2-6-22-42)54-34-18-38-58-60(54)50-30-10-14-36-56(50)64-58/h1-40H
InChIKeyNJDMIIDZVQJXKB-UHFFFAOYSA-N
MW853.13 g/mol
LogP18.36
Rot. Bonds9

About N-[3-[3-(N-dibenzothiophen-1-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-1-amine

N-[3-[3-(N-dibenzothiophen-1-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-1-amine (PubChem CID 167086970) has the molecular formula C60H40N2S2 and a molecular weight of 853.13 g/mol. Its IUPAC name is N-[3-[3-(N-dibenzothiophen-1-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-1-amine.

Molecular Properties

Compound NameN-[3-[3-(N-dibenzothiophen-1-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-1-amine
PubChem CID167086970
Molecular FormulaC60H40N2S2
Molecular Weight853.13 g/mol
Exact Mass852.26
IUPAC NameN-[3-[3-(N-dibenzothiophen-1-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-1-amine
SMILESc1ccc(-c2ccccc2N(c2cccc(-c3cccc(N(c4ccccc4-c4ccccc4)c4cccc5sc6ccccc6c45)c3)c2)c2cccc3sc4ccccc4c23)cc1
InChIInChI=1S/C60H40N2S2/c1-3-19-41(20-4-1)47-27-7-11-31-51(47)61(53-33-17-37-57-59(53)49-29-9-13-35-55(49)63-57)45-25-15-23-43(39-45)44-24-16-26-46(40-44)62(52-32-12-8-28-48(52)42-21-5-2-6-22-42)54-34-18-38-58-60(54)50-30-10-14-36-56(50)64-58/h1-40H
InChIKeyNJDMIIDZVQJXKB-UHFFFAOYSA-N
XLogP18.36
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.13
LogP ≤ 518.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-(N-dibenzothiophen-1-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-1-amine
CID 167087062
N,N-bis[3-(2-phenylphenyl)phenyl]dibenzothiophen-1-amine
CID 164744357
N-(3-naphthalen-1-ylphenyl)-N-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-amine
CID 167324190
N-[4-(2-phenylphenyl)phenyl]-N-[3-[2-(3-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-amine
CID 164744330
N-(2-dibenzothiophen-1-ylphenyl)-N-[3-(3-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-1-amine
CID 167325681
N-(2,4-diphenylphenyl)-N-tetraphenylen-2-yldibenzothiophen-1-amine
CID 139297742
N-[4-(5-phenylnaphthalen-2-yl)phenyl]-N-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-amine
CID 154605549
N-(2-dibenzothiophen-1-ylphenyl)-N-[3-(4-naphthalen-1-ylphenyl)phenyl]naphthalen-1-amine
CID 167324838
N-dibenzothiophen-1-yl-N-(3-naphthalen-2-ylphenyl)dibenzothiophen-1-amine
CID 167324324
N-(5-naphthalen-1-yl-2-phenylphenyl)-N-phenyldibenzothiophen-1-amine
CID 167235577
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
2-dibenzothiophen-1-yl-3-phenyl-N-(3-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 170665716

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(N-dibenzothiophen-1-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-1-amine?
The IUPAC name of N-[3-[3-(N-dibenzothiophen-1-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-1-amine (CID 167086970) is N-[3-[3-(N-dibenzothiophen-1-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-1-amine.
What is the SMILES notation for N-[3-[3-(N-dibenzothiophen-1-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-1-amine?
The canonical SMILES for N-[3-[3-(N-dibenzothiophen-1-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-1-amine is c1ccc(-c2ccccc2N(c2cccc(-c3cccc(N(c4ccccc4-c4ccccc4)c4cccc5sc6ccccc6c45)c3)c2)c2cccc3sc4ccccc4c23)cc1.
What is the InChIKey of N-[3-[3-(N-dibenzothiophen-1-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-1-amine?
The InChIKey is NJDMIIDZVQJXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N2S2/c1-3-19-41(20-4-1)47-27-7-11-31-51(47)61(53-33-17-37-57-59(53)49-29-9-13-35-55(49)63-57)45-25-15-23-43(39-45)44-24-16-26-46(40-44)62(52-32-12-8-28-48(52)42-21-5-2-6-22-42)54-34-18-38-58-60(54)50-30-10-14-36-56(50)64-58/h1-40H.
What are the key properties of N-[3-[3-(N-dibenzothiophen-1-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-1-amine?
N-[3-[3-(N-dibenzothiophen-1-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-1-amine has a molecular weight of 853.13 g/mol, XLogP of 18.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(N-dibenzothiophen-1-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-1-amine is sourced from PubChem (CID 167086970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).