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

C48H31NS2 — CID 121383193

IUPAC4-[3,5-di(dibenzothiophen-2-yl)phenyl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)cc2)cc1
InChIInChI=1S/C48H31NS2/c1-3-11-38(12-4-1)49(39-13-5-2-6-14-39)40-23-19-32(20-24-40)35-27-36(33-21-25-47-43(30-33)41-15-7-9-17-45(41)50-47)29-37(28-35)34-22-26-48-44(31-34)42-16-8-10-18-46(42)51-48/h1-31H
InChIKeyXXROAZQTYKKPBQ-UHFFFAOYSA-N
MW685.92 g/mol
LogP14.89
Rot. Bonds6

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

4-[3,5-di(dibenzothiophen-2-yl)phenyl]-N,N-diphenylaniline (PubChem CID 121383193) has the molecular formula C48H31NS2 and a molecular weight of 685.92 g/mol. Its IUPAC name is 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[3,5-di(dibenzothiophen-2-yl)phenyl]-N,N-diphenylaniline
PubChem CID121383193
Molecular FormulaC48H31NS2
Molecular Weight685.92 g/mol
Exact Mass685.19
IUPAC Name4-[3,5-di(dibenzothiophen-2-yl)phenyl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)cc2)cc1
InChIInChI=1S/C48H31NS2/c1-3-11-38(12-4-1)49(39-13-5-2-6-14-39)40-23-19-32(20-24-40)35-27-36(33-21-25-47-43(30-33)41-15-7-9-17-45(41)50-47)29-37(28-35)34-22-26-48-44(31-34)42-16-8-10-18-46(42)51-48/h1-31H
InChIKeyXXROAZQTYKKPBQ-UHFFFAOYSA-N
XLogP14.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.92
LogP ≤ 514.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 121383196
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
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-triphenylen-2-ylaniline
CID 118214585
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

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-N,N-diphenylaniline (CID 121383193) is 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)cc2)cc1.
What is the InChIKey of 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-N,N-diphenylaniline?
The InChIKey is XXROAZQTYKKPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NS2/c1-3-11-38(12-4-1)49(39-13-5-2-6-14-39)40-23-19-32(20-24-40)35-27-36(33-21-25-47-43(30-33)41-15-7-9-17-45(41)50-47)29-37(28-35)34-22-26-48-44(31-34)42-16-8-10-18-46(42)51-48/h1-31H.
What are the key properties of 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-N,N-diphenylaniline?
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-N,N-diphenylaniline has a molecular weight of 685.92 g/mol, XLogP of 14.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-di(dibenzothiophen-2-yl)phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 121383193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).