3-dibenzothiophen-4-yl-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline

C55H34N2O2S — CID 167123440

IUPAC3-dibenzothiophen-4-yl-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5oc6ccc7oc(-c8ccccc8)nc7c6c5c4)cc3)c3cccc(-c4cccc5c4sc4ccccc45)c3)cc2)cc1
InChIInChI=1S/C55H34N2O2S/c1-3-11-35(12-4-1)36-21-26-41(27-22-36)57(43-16-9-15-40(33-43)44-18-10-19-46-45-17-7-8-20-51(45)60-54(44)46)42-28-23-37(24-29-42)39-25-30-48-47(34-39)52-49(58-48)31-32-50-53(52)56-55(59-50)38-13-5-2-6-14-38/h1-34H
InChIKeyOBQGCANQTWZWOV-UHFFFAOYSA-N
MW786.96 g/mol
LogP16.23
Rot. Bonds7

About 3-dibenzothiophen-4-yl-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline

3-dibenzothiophen-4-yl-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline (PubChem CID 167123440) has the molecular formula C55H34N2O2S and a molecular weight of 786.96 g/mol. Its IUPAC name is 3-dibenzothiophen-4-yl-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name3-dibenzothiophen-4-yl-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline
PubChem CID167123440
Molecular FormulaC55H34N2O2S
Molecular Weight786.96 g/mol
Exact Mass786.23
IUPAC Name3-dibenzothiophen-4-yl-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5oc6ccc7oc(-c8ccccc8)nc7c6c5c4)cc3)c3cccc(-c4cccc5c4sc4ccccc45)c3)cc2)cc1
InChIInChI=1S/C55H34N2O2S/c1-3-11-35(12-4-1)36-21-26-41(27-22-36)57(43-16-9-15-40(33-43)44-18-10-19-46-45-17-7-8-20-51(45)60-54(44)46)42-28-23-37(24-29-42)39-25-30-48-47(34-39)52-49(58-48)31-32-50-53(52)56-55(59-50)38-13-5-2-6-14-38/h1-34H
InChIKeyOBQGCANQTWZWOV-UHFFFAOYSA-N
XLogP16.23
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.96
LogP ≤ 516.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 118428221
N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-(3-dibenzothiophen-4-ylphenyl)aniline
CID 118428359
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-3-phenylaniline
CID 170031800
N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]-N-(3-phenylphenyl)naphthalen-2-amine
CID 167123146
N-[4-(2-dibenzofuran-1-yl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 167125406
3-dibenzofuran-2-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline
CID 118428297
3-dibenzofuran-2-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(4-naphthalen-2-ylphenyl)phenyl]aniline
CID 170535193
3-dibenzofuran-2-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
CID 170535112
N-dibenzothiophen-4-yl-N-(4-naphthalen-1-ylphenyl)-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 167123941
N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-2-amine
CID 171411486
N-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)dibenzofuran-2-amine
CID 168766755
N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-2-yl-N-(4-dibenzothiophen-4-ylphenyl)aniline
CID 118428274

Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-4-yl-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline?
The IUPAC name of 3-dibenzothiophen-4-yl-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline (CID 167123440) is 3-dibenzothiophen-4-yl-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 3-dibenzothiophen-4-yl-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline?
The canonical SMILES for 3-dibenzothiophen-4-yl-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccc5oc6ccc7oc(-c8ccccc8)nc7c6c5c4)cc3)c3cccc(-c4cccc5c4sc4ccccc45)c3)cc2)cc1.
What is the InChIKey of 3-dibenzothiophen-4-yl-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline?
The InChIKey is OBQGCANQTWZWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N2O2S/c1-3-11-35(12-4-1)36-21-26-41(27-22-36)57(43-16-9-15-40(33-43)44-18-10-19-46-45-17-7-8-20-51(45)60-54(44)46)42-28-23-37(24-29-42)39-25-30-48-47(34-39)52-49(58-48)31-32-50-53(52)56-55(59-50)38-13-5-2-6-14-38/h1-34H.
What are the key properties of 3-dibenzothiophen-4-yl-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline?
3-dibenzothiophen-4-yl-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline has a molecular weight of 786.96 g/mol, XLogP of 16.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzothiophen-4-yl-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 167123440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).