3-dibenzofuran-4-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)aniline

C55H34N2OS2 — CID 171411656

IUPAC3-dibenzofuran-4-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)sc4ccc6sc(-c7ccccc7)nc6c45)cc3)c3cccc(-c4cccc5c4oc4ccccc45)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)44-18-10-19-46-45-17-7-8-20-48(45)58-54(44)46)42-28-23-37(24-29-42)39-25-30-47-51(34-39)59-49-31-32-50-53(52(47)49)56-55(60-50)38-13-5-2-6-14-38/h1-34H
InChIKeyHHZYOHBALLLXBC-UHFFFAOYSA-N
MW803.02 g/mol
LogP16.70
Rot. Bonds7

About 3-dibenzofuran-4-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)aniline

3-dibenzofuran-4-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)aniline (PubChem CID 171411656) has the molecular formula C55H34N2OS2 and a molecular weight of 803.02 g/mol. Its IUPAC name is 3-dibenzofuran-4-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name3-dibenzofuran-4-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)aniline
PubChem CID171411656
Molecular FormulaC55H34N2OS2
Molecular Weight803.02 g/mol
Exact Mass802.21
IUPAC Name3-dibenzofuran-4-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)sc4ccc6sc(-c7ccccc7)nc6c45)cc3)c3cccc(-c4cccc5c4oc4ccccc45)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)44-18-10-19-46-45-17-7-8-20-48(45)58-54(44)46)42-28-23-37(24-29-42)39-25-30-47-51(34-39)59-49-31-32-50-53(52(47)49)56-55(60-50)38-13-5-2-6-14-38/h1-34H
InChIKeyHHZYOHBALLLXBC-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-(3-dibenzofuran-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine
CID 171411343
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-dibenzofuran-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]aniline
CID 171411617
N-(3-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170039767
N-dibenzofuran-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine
CID 171411564
N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]dibenzofuran-3-amine
CID 171411363
N-(4-dibenzofuran-4-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170039350
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]dibenzothiophen-3-amine
CID 171412051
6-N,18-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,18-N-diphenyl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine
CID 162475631
3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-7-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171411794
8-(6-dibenzofuran-3-yldibenzofuran-2-yl)-N-phenyl-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 174244859
3-dibenzofuran-4-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171455497

Frequently Asked Questions

What is the IUPAC name of 3-dibenzofuran-4-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)aniline?
The IUPAC name of 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) is 3-dibenzofuran-4-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 3-dibenzofuran-4-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)aniline?
The canonical SMILES for 3-dibenzofuran-4-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)sc4ccc6sc(-c7ccccc7)nc6c45)cc3)c3cccc(-c4cccc5c4oc4ccccc45)c3)cc2)cc1.
What is the InChIKey of 3-dibenzofuran-4-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)aniline?
The InChIKey is HHZYOHBALLLXBC-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)44-18-10-19-46-45-17-7-8-20-48(45)58-54(44)46)42-28-23-37(24-29-42)39-25-30-47-51(34-39)59-49-31-32-50-53(52(47)49)56-55(60-50)38-13-5-2-6-14-38/h1-34H.
What are the key properties of 3-dibenzofuran-4-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)aniline?
3-dibenzofuran-4-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-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-4-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 171411656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).