N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)-4-(6-phenyldibenzofuran-2-yl)aniline

C54H37NOS — CID 129311289

IUPACN-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)-4-(6-phenyldibenzofuran-2-yl)aniline
SMILESC1=CC(c2ccccc2)CC=C1N(c1ccc(-c2ccc3oc4c(-c5ccccc5)cccc4c3c2)cc1)c1ccc(-c2ccc3sc4ccccc4c3c2)cc1
InChIInChI=1S/C54H37NOS/c1-3-10-36(11-4-1)37-18-26-43(27-19-37)55(45-30-22-39(23-31-45)42-25-33-53-50(35-42)47-14-7-8-17-52(47)57-53)44-28-20-38(21-29-44)41-24-32-51-49(34-41)48-16-9-15-46(54(48)56-51)40-12-5-2-6-13-40/h1-18,20-35,37H,19H2
InChIKeyMQFXXASSYLPESB-UHFFFAOYSA-N
MW747.96 g/mol
LogP15.72
Rot. Bonds7

About N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)-4-(6-phenyldibenzofuran-2-yl)aniline

N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)-4-(6-phenyldibenzofuran-2-yl)aniline (PubChem CID 129311289) has the molecular formula C54H37NOS and a molecular weight of 747.96 g/mol. Its IUPAC name is N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)-4-(6-phenyldibenzofuran-2-yl)aniline.

Molecular Properties

Compound NameN-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)-4-(6-phenyldibenzofuran-2-yl)aniline
PubChem CID129311289
Molecular FormulaC54H37NOS
Molecular Weight747.96 g/mol
Exact Mass747.26
IUPAC NameN-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)-4-(6-phenyldibenzofuran-2-yl)aniline
SMILESC1=CC(c2ccccc2)CC=C1N(c1ccc(-c2ccc3oc4c(-c5ccccc5)cccc4c3c2)cc1)c1ccc(-c2ccc3sc4ccccc4c3c2)cc1
InChIInChI=1S/C54H37NOS/c1-3-10-36(11-4-1)37-18-26-43(27-19-37)55(45-30-22-39(23-31-45)42-25-33-53-50(35-42)47-14-7-8-17-52(47)57-53)44-28-20-38(21-29-44)41-24-32-51-49(34-41)48-16-9-15-46(54(48)56-51)40-12-5-2-6-13-40/h1-18,20-35,37H,19H2
InChIKeyMQFXXASSYLPESB-UHFFFAOYSA-N
XLogP15.72
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.96
LogP ≤ 515.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-dibenzothiophen-2-ylphenyl)-4-(6-phenyldibenzofuran-2-yl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 168804879
3-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]aniline
CID 167114371
N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90351045
N-(4-dibenzofuran-2-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)-3-dibenzothiophen-2-ylaniline
CID 118428237
N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-2-amine
CID 168805460
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine
CID 168804904
6-dibenzothiophen-2-yl-2-[3-(4-phenylphenyl)phenyl]dibenzofuran
CID 118349956
N-dibenzothiophen-2-yl-4-phenyl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzofuran-1-amine
CID 168804753
N,N-bis(4-dibenzofuran-4-ylphenyl)-3-dibenzothiophen-2-ylaniline
CID 118428236
N,N-bis[4-(4-dibenzothiophen-2-ylphenyl)phenyl]triphenylen-2-amine;N-(4-dibenzofuran-2-ylphenyl)-N-[4-(4-dibenzofuran-2-ylphenyl)phenyl]triphenylen-2-amine;N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]triphenylen-2-amine
CID 157196864
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-3-amine
CID 168804690
N-(4-dibenzothiophen-3-ylphenyl)-3,4-diphenyl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]aniline
CID 168805437

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)-4-(6-phenyldibenzofuran-2-yl)aniline?
The IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)-4-(6-phenyldibenzofuran-2-yl)aniline (CID 129311289) is N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)-4-(6-phenyldibenzofuran-2-yl)aniline.
What is the SMILES notation for N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)-4-(6-phenyldibenzofuran-2-yl)aniline?
The canonical SMILES for N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)-4-(6-phenyldibenzofuran-2-yl)aniline is C1=CC(c2ccccc2)CC=C1N(c1ccc(-c2ccc3oc4c(-c5ccccc5)cccc4c3c2)cc1)c1ccc(-c2ccc3sc4ccccc4c3c2)cc1.
What is the InChIKey of N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)-4-(6-phenyldibenzofuran-2-yl)aniline?
The InChIKey is MQFXXASSYLPESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37NOS/c1-3-10-36(11-4-1)37-18-26-43(27-19-37)55(45-30-22-39(23-31-45)42-25-33-53-50(35-42)47-14-7-8-17-52(47)57-53)44-28-20-38(21-29-44)41-24-32-51-49(34-41)48-16-9-15-46(54(48)56-51)40-12-5-2-6-13-40/h1-18,20-35,37H,19H2.
What are the key properties of N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)-4-(6-phenyldibenzofuran-2-yl)aniline?
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)-4-(6-phenyldibenzofuran-2-yl)aniline has a molecular weight of 747.96 g/mol, XLogP of 15.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)-4-(6-phenyldibenzofuran-2-yl)aniline is sourced from PubChem (CID 129311289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).