N-(4-dibenzofuran-4-ylphenyl)-4-(2-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)aniline

C54H39NOS — CID 154961721

IUPACN-(4-dibenzofuran-4-ylphenyl)-4-(2-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)aniline
SMILESC1=CCC(c2ccc(N(C3=CC=C(c4ccccc4)CC3)c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc2)C(c2cccc3c2sc2ccccc23)=C1
InChIInChI=1S/C54H39NOS/c1-2-12-36(13-3-1)37-24-30-40(31-25-37)55(42-34-28-39(29-35-42)44-18-10-19-48-46-16-6-8-22-51(46)56-53(44)48)41-32-26-38(27-33-41)43-14-4-5-15-45(43)49-20-11-21-50-47-17-7-9-23-52(47)57-54(49)50/h1-13,15-24,26-30,32-35,43H,14,25,31H2
InChIKeyYRJCFTCZOBHZIY-UHFFFAOYSA-N
MW749.98 g/mol
LogP15.65
Rot. Bonds7

About N-(4-dibenzofuran-4-ylphenyl)-4-(2-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)aniline

N-(4-dibenzofuran-4-ylphenyl)-4-(2-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)aniline (PubChem CID 154961721) has the molecular formula C54H39NOS and a molecular weight of 749.98 g/mol. Its IUPAC name is N-(4-dibenzofuran-4-ylphenyl)-4-(2-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)aniline.

Molecular Properties

Compound NameN-(4-dibenzofuran-4-ylphenyl)-4-(2-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)aniline
PubChem CID154961721
Molecular FormulaC54H39NOS
Molecular Weight749.98 g/mol
Exact Mass749.28
IUPAC NameN-(4-dibenzofuran-4-ylphenyl)-4-(2-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)aniline
SMILESC1=CCC(c2ccc(N(C3=CC=C(c4ccccc4)CC3)c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc2)C(c2cccc3c2sc2ccccc23)=C1
InChIInChI=1S/C54H39NOS/c1-2-12-36(13-3-1)37-24-30-40(31-25-37)55(42-34-28-39(29-35-42)44-18-10-19-48-46-16-6-8-22-51(46)56-53(44)48)41-32-26-38(27-33-41)43-14-4-5-15-45(43)49-20-11-21-50-47-17-7-9-23-52(47)57-54(49)50/h1-13,15-24,26-30,32-35,43H,14,25,31H2
InChIKeyYRJCFTCZOBHZIY-UHFFFAOYSA-N
XLogP15.65
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.98
LogP ≤ 515.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(2-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-amine
CID 154960964
N-[4-(2-dibenzofuran-4-ylphenyl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)-4-phenylaniline
CID 154961714
N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172501986
N-(4-dibenzofuran-4-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyldibenzofuran-4-yl)phenyl]phenyl]aniline;N-(4-dibenzofuran-4-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]aniline;N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyldibenzofuran-4-yl)phenyl]phenyl]aniline;N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]aniline
CID 159600768
4-dibenzofuran-2-yl-N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)aniline
CID 118406191
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(2-phenyldibenzofuran-4-yl)phenyl]aniline
CID 140919340
4-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-[4-[3-(4-phenyldibenzofuran-2-yl)phenyl]phenyl]aniline
CID 129311258
N-(4-dibenzofuran-2-ylcyclohexa-1,3-dien-1-yl)-N-phenyl-4-(5-phenylnaphtho[1,2-b][1]benzofuran-10-yl)aniline
CID 167143304
N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90351045
N-(4-dibenzofuran-4-ylphenyl)-N-[4-[3-[4-[4-(4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl]dibenzothiophen-1-yl]phenyl]phenyl]-4-phenylaniline
CID 170278959
N-dibenzothiophen-4-yl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 163662266
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-3-amine
CID 168804690

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-4-(2-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)aniline?
The IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-4-(2-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)aniline (CID 154961721) is N-(4-dibenzofuran-4-ylphenyl)-4-(2-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)aniline.
What is the SMILES notation for N-(4-dibenzofuran-4-ylphenyl)-4-(2-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)aniline?
The canonical SMILES for N-(4-dibenzofuran-4-ylphenyl)-4-(2-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)aniline is C1=CCC(c2ccc(N(C3=CC=C(c4ccccc4)CC3)c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc2)C(c2cccc3c2sc2ccccc23)=C1.
What is the InChIKey of N-(4-dibenzofuran-4-ylphenyl)-4-(2-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)aniline?
The InChIKey is YRJCFTCZOBHZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39NOS/c1-2-12-36(13-3-1)37-24-30-40(31-25-37)55(42-34-28-39(29-35-42)44-18-10-19-48-46-16-6-8-22-51(46)56-53(44)48)41-32-26-38(27-33-41)43-14-4-5-15-45(43)49-20-11-21-50-47-17-7-9-23-52(47)57-54(49)50/h1-13,15-24,26-30,32-35,43H,14,25,31H2.
What are the key properties of N-(4-dibenzofuran-4-ylphenyl)-4-(2-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)aniline?
N-(4-dibenzofuran-4-ylphenyl)-4-(2-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)aniline has a molecular weight of 749.98 g/mol, XLogP of 15.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzofuran-4-ylphenyl)-4-(2-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylcyclohexa-1,3-dien-1-yl)aniline is sourced from PubChem (CID 154961721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).