3-(8-dibenzothiophen-3-yldibenzothiophen-2-yl)-N,N-diphenylaniline

C42H27NS2 — CID 90076169

IUPAC3-(8-dibenzothiophen-3-yldibenzothiophen-2-yl)-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2cccc(-c3ccc4sc5ccc(-c6ccc7c(c6)sc6ccccc67)cc5c4c3)c2)cc1
InChIInChI=1S/C42H27NS2/c1-3-11-32(12-4-1)43(33-13-5-2-6-14-33)34-15-9-10-28(24-34)29-19-22-40-37(25-29)38-26-30(20-23-41(38)44-40)31-18-21-36-35-16-7-8-17-39(35)45-42(36)27-31/h1-27H
InChIKeyBMDDNZPYLMTVRX-UHFFFAOYSA-N
MW609.82 g/mol
LogP13.23
Rot. Bonds5

About 3-(8-dibenzothiophen-3-yldibenzothiophen-2-yl)-N,N-diphenylaniline

3-(8-dibenzothiophen-3-yldibenzothiophen-2-yl)-N,N-diphenylaniline (PubChem CID 90076169) has the molecular formula C42H27NS2 and a molecular weight of 609.82 g/mol. Its IUPAC name is 3-(8-dibenzothiophen-3-yldibenzothiophen-2-yl)-N,N-diphenylaniline.

Molecular Properties

Compound Name3-(8-dibenzothiophen-3-yldibenzothiophen-2-yl)-N,N-diphenylaniline
PubChem CID90076169
Molecular FormulaC42H27NS2
Molecular Weight609.82 g/mol
Exact Mass609.16
IUPAC Name3-(8-dibenzothiophen-3-yldibenzothiophen-2-yl)-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2cccc(-c3ccc4sc5ccc(-c6ccc7c(c6)sc6ccccc67)cc5c4c3)c2)cc1
InChIInChI=1S/C42H27NS2/c1-3-11-32(12-4-1)43(33-13-5-2-6-14-33)34-15-9-10-28(24-34)29-19-22-40-37(25-29)38-26-30(20-23-41(38)44-40)31-18-21-36-35-16-7-8-17-39(35)45-42(36)27-31/h1-27H
InChIKeyBMDDNZPYLMTVRX-UHFFFAOYSA-N
XLogP13.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.82
LogP ≤ 513.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90076252
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 121261333
N-[4-[8-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]phenyl]-N-(3-phenylphenyl)dibenzothiophen-1-amine
CID 134553278
2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 131979910
N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N,4-diphenylaniline
CID 118186818
N-[3-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 121296596
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261318
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118640902
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059
N-(4-dibenzothiophen-2-ylphenyl)-3-(5-phenylthiophen-2-yl)-N-[3-(5-phenylthiophen-2-yl)phenyl]aniline
CID 123472005
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90350992

Frequently Asked Questions

What is the IUPAC name of 3-(8-dibenzothiophen-3-yldibenzothiophen-2-yl)-N,N-diphenylaniline?
The IUPAC name of 3-(8-dibenzothiophen-3-yldibenzothiophen-2-yl)-N,N-diphenylaniline (CID 90076169) is 3-(8-dibenzothiophen-3-yldibenzothiophen-2-yl)-N,N-diphenylaniline.
What is the SMILES notation for 3-(8-dibenzothiophen-3-yldibenzothiophen-2-yl)-N,N-diphenylaniline?
The canonical SMILES for 3-(8-dibenzothiophen-3-yldibenzothiophen-2-yl)-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2cccc(-c3ccc4sc5ccc(-c6ccc7c(c6)sc6ccccc67)cc5c4c3)c2)cc1.
What is the InChIKey of 3-(8-dibenzothiophen-3-yldibenzothiophen-2-yl)-N,N-diphenylaniline?
The InChIKey is BMDDNZPYLMTVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27NS2/c1-3-11-32(12-4-1)43(33-13-5-2-6-14-33)34-15-9-10-28(24-34)29-19-22-40-37(25-29)38-26-30(20-23-41(38)44-40)31-18-21-36-35-16-7-8-17-39(35)45-42(36)27-31/h1-27H.
What are the key properties of 3-(8-dibenzothiophen-3-yldibenzothiophen-2-yl)-N,N-diphenylaniline?
3-(8-dibenzothiophen-3-yldibenzothiophen-2-yl)-N,N-diphenylaniline has a molecular weight of 609.82 g/mol, XLogP of 13.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-dibenzothiophen-3-yldibenzothiophen-2-yl)-N,N-diphenylaniline is sourced from PubChem (CID 90076169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).