N-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-N,4-diphenylaniline

C54H35NS2 — CID 121383196

IUPACN-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-N,4-diphenylaniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5ccc6sc7ccccc7c6c5)c4)cc3)cc2)cc1
InChIInChI=1S/C54H35NS2/c1-3-11-36(12-4-1)37-19-25-45(26-20-37)55(44-13-5-2-6-14-44)46-27-21-38(22-28-46)41-31-42(39-23-29-53-49(34-39)47-15-7-9-17-51(47)56-53)33-43(32-41)40-24-30-54-50(35-40)48-16-8-10-18-52(48)57-54/h1-35H
InChIKeyBWVFIKGCAJWTGJ-UHFFFAOYSA-N
MW762.02 g/mol
LogP16.56
Rot. Bonds7

About N-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-N,4-diphenylaniline

N-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-N,4-diphenylaniline (PubChem CID 121383196) has the molecular formula C54H35NS2 and a molecular weight of 762.02 g/mol. Its IUPAC name is N-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-N,4-diphenylaniline.

Molecular Properties

Compound NameN-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-N,4-diphenylaniline
PubChem CID121383196
Molecular FormulaC54H35NS2
Molecular Weight762.02 g/mol
Exact Mass761.22
IUPAC NameN-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-N,4-diphenylaniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5ccc6sc7ccccc7c6c5)c4)cc3)cc2)cc1
InChIInChI=1S/C54H35NS2/c1-3-11-36(12-4-1)37-19-25-45(26-20-37)55(44-13-5-2-6-14-44)46-27-21-38(22-28-46)41-31-42(39-23-29-53-49(34-39)47-15-7-9-17-51(47)56-53)33-43(32-41)40-24-30-54-50(35-40)48-16-8-10-18-52(48)57-54/h1-35H
InChIKeyBWVFIKGCAJWTGJ-UHFFFAOYSA-N
XLogP16.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.02
LogP ≤ 516.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3,5-di(dibenzothiophen-2-yl)phenyl]-N,N-diphenylaniline
CID 121383193
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118640902
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261318
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90350992
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 121261333
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059
N,4-diphenyl-N-[4-[3-(8-phenyldibenzothiophen-2-yl)phenyl]phenyl]aniline
CID 121296540
N,N-bis(4-phenylphenyl)dibenzothiophen-2-amine;4-phenyl-N,N-bis[4-(3-phenylphenyl)phenyl]aniline
CID 157402984
8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90076252
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
4-dibenzothiophen-2-yl-N,N-bis[4-(5-phenylthiophen-2-yl)phenyl]aniline
CID 123941148
N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-4-phenylaniline
CID 121261338

Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-N,4-diphenylaniline?
The IUPAC name of N-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-N,4-diphenylaniline (CID 121383196) is N-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-N,4-diphenylaniline.
What is the SMILES notation for N-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-N,4-diphenylaniline?
The canonical SMILES for N-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-N,4-diphenylaniline is c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5ccc6sc7ccccc7c6c5)c4)cc3)cc2)cc1.
What is the InChIKey of N-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-N,4-diphenylaniline?
The InChIKey is BWVFIKGCAJWTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35NS2/c1-3-11-36(12-4-1)37-19-25-45(26-20-37)55(44-13-5-2-6-14-44)46-27-21-38(22-28-46)41-31-42(39-23-29-53-49(34-39)47-15-7-9-17-51(47)56-53)33-43(32-41)40-24-30-54-50(35-40)48-16-8-10-18-52(48)57-54/h1-35H.
What are the key properties of N-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-N,4-diphenylaniline?
N-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-N,4-diphenylaniline has a molecular weight of 762.02 g/mol, XLogP of 16.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-N,4-diphenylaniline is sourced from PubChem (CID 121383196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).