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

C55H34N2OS2 — CID 171411617

IUPACN-(4-dibenzofuran-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5sc6ccc7sc(-c8ccccc8)nc7c6c5c4)cc3)c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc2)cc1
InChIInChI=1S/C55H34N2OS2/c1-3-10-35(11-4-1)36-18-25-41(26-19-36)57(43-29-22-38(23-30-43)44-15-9-16-46-45-14-7-8-17-48(45)58-54(44)46)42-27-20-37(21-28-42)40-24-31-49-47(34-40)52-50(59-49)32-33-51-53(52)56-55(60-51)39-12-5-2-6-13-39/h1-34H
InChIKeyIEGGLKMOBZEVJJ-UHFFFAOYSA-N
MW803.02 g/mol
LogP16.70
Rot. Bonds7

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

N-(4-dibenzofuran-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]aniline (PubChem CID 171411617) has the molecular formula C55H34N2OS2 and a molecular weight of 803.02 g/mol. Its IUPAC name is N-(4-dibenzofuran-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]aniline.

Molecular Properties

Compound NameN-(4-dibenzofuran-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]aniline
PubChem CID171411617
Molecular FormulaC55H34N2OS2
Molecular Weight803.02 g/mol
Exact Mass802.21
IUPAC NameN-(4-dibenzofuran-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5sc6ccc7sc(-c8ccccc8)nc7c6c5c4)cc3)c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc2)cc1
InChIInChI=1S/C55H34N2OS2/c1-3-10-35(11-4-1)36-18-25-41(26-19-36)57(43-29-22-38(23-30-43)44-15-9-16-46-45-14-7-8-17-48(45)58-54(44)46)42-27-20-37(21-28-42)40-24-31-49-47(34-40)52-50(59-49)32-33-51-53(52)56-55(60-51)39-12-5-2-6-13-39/h1-34H
InChIKeyIEGGLKMOBZEVJJ-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

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
3-dibenzofuran-4-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171411656
N-(3-dibenzofuran-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine
CID 171411343
N-dibenzofuran-2-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzofuran-2-amine
CID 171411304
N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90351045
N-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzofuran-4-amine
CID 167124911
N-(4-dibenzofuran-4-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170039350
N,N-bis(4-dibenzofuran-4-ylphenyl)-3-dibenzothiophen-2-ylaniline
CID 118428236
N-(4-dibenzothiophen-2-ylphenyl)-4-(6-phenyldibenzofuran-2-yl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 168804879
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-[8-(3-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 139548908
N-dibenzofuran-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine
CID 171411564
3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-7-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171411794

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]aniline?
The IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]aniline (CID 171411617) is N-(4-dibenzofuran-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]aniline.
What is the SMILES notation for N-(4-dibenzofuran-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]aniline?
The canonical SMILES for N-(4-dibenzofuran-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccc5sc6ccc7sc(-c8ccccc8)nc7c6c5c4)cc3)c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc2)cc1.
What is the InChIKey of N-(4-dibenzofuran-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]aniline?
The InChIKey is IEGGLKMOBZEVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N2OS2/c1-3-10-35(11-4-1)36-18-25-41(26-19-36)57(43-29-22-38(23-30-43)44-15-9-16-46-45-14-7-8-17-48(45)58-54(44)46)42-27-20-37(21-28-42)40-24-31-49-47(34-40)52-50(59-49)32-33-51-53(52)56-55(60-51)39-12-5-2-6-13-39/h1-34H.
What are the key properties of N-(4-dibenzofuran-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]aniline?
N-(4-dibenzofuran-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]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 N-(4-dibenzofuran-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]aniline is sourced from PubChem (CID 171411617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).