3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline

C55H34N2OS2 — CID 171411605

IUPAC3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5sc6ccc7nc(-c8ccccc8)sc7c6c5c4)cc3)c3cccc(-c4cccc5oc6ccccc6c45)c3)cc2)cc1
InChIInChI=1S/C55H34N2OS2/c1-3-11-35(12-4-1)36-21-26-41(27-22-36)57(43-16-9-15-40(33-43)44-18-10-20-49-52(44)45-17-7-8-19-48(45)58-49)42-28-23-37(24-29-42)39-25-31-50-46(34-39)53-51(59-50)32-30-47-54(53)60-55(56-47)38-13-5-2-6-14-38/h1-34H
InChIKeyITMMMCOLTGJJDQ-UHFFFAOYSA-N
MW803.02 g/mol
LogP16.70
Rot. Bonds7

About 3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline

3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline (PubChem CID 171411605) has the molecular formula C55H34N2OS2 and a molecular weight of 803.02 g/mol. Its IUPAC name is 3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline
PubChem CID171411605
Molecular FormulaC55H34N2OS2
Molecular Weight803.02 g/mol
Exact Mass802.21
IUPAC Name3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5sc6ccc7nc(-c8ccccc8)sc7c6c5c4)cc3)c3cccc(-c4cccc5oc6ccccc6c45)c3)cc2)cc1
InChIInChI=1S/C55H34N2OS2/c1-3-11-35(12-4-1)36-21-26-41(27-22-36)57(43-16-9-15-40(33-43)44-18-10-20-49-52(44)45-17-7-8-19-48(45)58-49)42-28-23-37(24-29-42)39-25-31-50-46(34-39)53-51(59-50)32-30-47-54(53)60-55(56-47)38-13-5-2-6-14-38/h1-34H
InChIKeyITMMMCOLTGJJDQ-UHFFFAOYSA-N
XLogP16.70
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.02
LogP ≤ 516.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 171412021
N-dibenzofuran-1-yl-N,2-diphenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine
CID 171411295
N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-3-amine
CID 167125172
N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-2-amine
CID 171411457
2-phenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine
CID 171411267
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-3-(4-phenylphenyl)aniline
CID 171411412
2-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine
CID 171411837
3-dibenzofuran-4-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171411885
N-[4-(2-phenylnaphtho[2,1-g][1,3]benzothiazol-10-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 163531412
2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-[4-(4-phenylnaphthalen-1-yl)phenyl]aniline
CID 171411318
N-[4-(2-phenyl-1,3-benzothiazol-6-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 163587256
N-dibenzothiophen-2-yl-N-[4-(2-phenylnaphtho[2,1-g][1,3]benzothiazol-9-yl)phenyl]dibenzofuran-2-amine
CID 163463694

Frequently Asked Questions

What is the IUPAC name of 3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline?
The IUPAC name of 3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline (CID 171411605) is 3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline?
The canonical SMILES for 3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccc5sc6ccc7nc(-c8ccccc8)sc7c6c5c4)cc3)c3cccc(-c4cccc5oc6ccccc6c45)c3)cc2)cc1.
What is the InChIKey of 3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline?
The InChIKey is ITMMMCOLTGJJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N2OS2/c1-3-11-35(12-4-1)36-21-26-41(27-22-36)57(43-16-9-15-40(33-43)44-18-10-20-49-52(44)45-17-7-8-19-48(45)58-49)42-28-23-37(24-29-42)39-25-31-50-46(34-39)53-51(59-50)32-30-47-54(53)60-55(56-47)38-13-5-2-6-14-38/h1-34H.
What are the key properties of 3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline?
3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline has a molecular weight of 803.02 g/mol, XLogP of 16.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 171411605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).