8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine

C42H27NS2 — CID 90076252

IUPAC8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc4sc5ccc(-c6ccc7c(c6)sc6ccccc67)cc5c4c3)cc2)cc1
InChIInChI=1S/C42H27NS2/c1-3-9-28(10-4-1)29-15-19-33(20-16-29)43(32-11-5-2-6-12-32)34-21-24-41-38(27-34)37-25-30(18-23-40(37)44-41)31-17-22-36-35-13-7-8-14-39(35)45-42(36)26-31/h1-27H
InChIKeyXCWJHZQFWGMYQK-UHFFFAOYSA-N
MW609.82 g/mol
LogP13.23
Rot. Bonds5

About 8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine

8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine (PubChem CID 90076252) has the molecular formula C42H27NS2 and a molecular weight of 609.82 g/mol. Its IUPAC name is 8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine.

Molecular Properties

Compound Name8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
PubChem CID90076252
Molecular FormulaC42H27NS2
Molecular Weight609.82 g/mol
Exact Mass609.16
IUPAC Name8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc4sc5ccc(-c6ccc7c(c6)sc6ccccc67)cc5c4c3)cc2)cc1
InChIInChI=1S/C42H27NS2/c1-3-9-28(10-4-1)29-15-19-33(20-16-29)43(32-11-5-2-6-12-32)34-21-24-41-38(27-34)37-25-30(18-23-40(37)44-41)31-17-22-36-35-13-7-8-14-39(35)45-42(36)26-31/h1-27H
InChIKeyXCWJHZQFWGMYQK-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

N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
3-(8-dibenzothiophen-3-yldibenzothiophen-2-yl)-N,N-diphenylaniline
CID 90076169
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90350992
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 121261333
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-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 121383196
N,N-bis(4-phenylphenyl)dibenzothiophen-2-amine;4-phenyl-N,N-bis[4-(3-phenylphenyl)phenyl]aniline
CID 157402984
N-[3-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 121296596
N-phenyl-N-[4-(4-phenylphenyl)phenyl]-35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-amine
CID 130465151

Frequently Asked Questions

What is the IUPAC name of 8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine?
The IUPAC name of 8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine (CID 90076252) is 8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine.
What is the SMILES notation for 8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine?
The canonical SMILES for 8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine is c1ccc(-c2ccc(N(c3ccccc3)c3ccc4sc5ccc(-c6ccc7c(c6)sc6ccccc67)cc5c4c3)cc2)cc1.
What is the InChIKey of 8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine?
The InChIKey is XCWJHZQFWGMYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27NS2/c1-3-9-28(10-4-1)29-15-19-33(20-16-29)43(32-11-5-2-6-12-32)34-21-24-41-38(27-34)37-25-30(18-23-40(37)44-41)31-17-22-36-35-13-7-8-14-39(35)45-42(36)26-31/h1-27H.
What are the key properties of 8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine?
8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine 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 8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine is sourced from PubChem (CID 90076252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).