N-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-dibenzothiophen-2-yl-N-(3-dibenzothiophen-2-ylphenyl)aniline

C48H33NS2 — CID 154955078

IUPACN-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-dibenzothiophen-2-yl-N-(3-dibenzothiophen-2-ylphenyl)aniline
SMILESC1=CCCC(c2ccc(N(c3cccc(-c4ccc5sc6ccccc6c5c4)c3)c3cccc(-c4ccc5sc6ccccc6c5c4)c3)cc2)=C1
InChIInChI=1S/C48H33NS2/c1-2-10-32(11-3-1)33-20-24-38(25-21-33)49(39-14-8-12-34(28-39)36-22-26-47-43(30-36)41-16-4-6-18-45(41)50-47)40-15-9-13-35(29-40)37-23-27-48-44(31-37)42-17-5-7-19-46(42)51-48/h1-2,4-10,12-31H,3,11H2
InChIKeyZONRIWUPCVCWHZ-UHFFFAOYSA-N
MW687.93 g/mol
LogP14.96
Rot. Bonds6

About N-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-dibenzothiophen-2-yl-N-(3-dibenzothiophen-2-ylphenyl)aniline

N-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-dibenzothiophen-2-yl-N-(3-dibenzothiophen-2-ylphenyl)aniline (PubChem CID 154955078) has the molecular formula C48H33NS2 and a molecular weight of 687.93 g/mol. Its IUPAC name is N-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-dibenzothiophen-2-yl-N-(3-dibenzothiophen-2-ylphenyl)aniline.

Molecular Properties

Compound NameN-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-dibenzothiophen-2-yl-N-(3-dibenzothiophen-2-ylphenyl)aniline
PubChem CID154955078
Molecular FormulaC48H33NS2
Molecular Weight687.93 g/mol
Exact Mass687.21
IUPAC NameN-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-dibenzothiophen-2-yl-N-(3-dibenzothiophen-2-ylphenyl)aniline
SMILESC1=CCCC(c2ccc(N(c3cccc(-c4ccc5sc6ccccc6c5c4)c3)c3cccc(-c4ccc5sc6ccccc6c5c4)c3)cc2)=C1
InChIInChI=1S/C48H33NS2/c1-2-10-32(11-3-1)33-20-24-38(25-21-33)49(39-14-8-12-34(28-39)36-22-26-47-43(30-36)41-16-4-6-18-45(41)50-47)40-15-9-13-35(29-40)37-23-27-48-44(31-37)42-17-5-7-19-46(42)51-48/h1-2,4-10,12-31H,3,11H2
InChIKeyZONRIWUPCVCWHZ-UHFFFAOYSA-N
XLogP14.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.93
LogP ≤ 514.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromophenyl)-N-cyclohexa-1,3-dien-1-yl-N-(4-dibenzothiophen-2-ylphenyl)aniline
CID 144990293
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 121261333
3-(8-dibenzothiophen-3-yldibenzothiophen-2-yl)-N,N-diphenylaniline
CID 90076169
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261318
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118640902
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059
N-(4-dibenzothiophen-2-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline
CID 168747408
N,N-bis(4-dibenzothiophen-2-ylphenyl)-3-naphthalen-2-ylaniline
CID 163723915
N-(4-dibenzothiophen-2-ylphenyl)-3-(5-phenylthiophen-2-yl)-N-[3-(5-phenylthiophen-2-yl)phenyl]aniline
CID 123472005
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90350992
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
N-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 121383196

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-dibenzothiophen-2-yl-N-(3-dibenzothiophen-2-ylphenyl)aniline?
The IUPAC name of N-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-dibenzothiophen-2-yl-N-(3-dibenzothiophen-2-ylphenyl)aniline (CID 154955078) is N-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-dibenzothiophen-2-yl-N-(3-dibenzothiophen-2-ylphenyl)aniline.
What is the SMILES notation for N-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-dibenzothiophen-2-yl-N-(3-dibenzothiophen-2-ylphenyl)aniline?
The canonical SMILES for N-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-dibenzothiophen-2-yl-N-(3-dibenzothiophen-2-ylphenyl)aniline is C1=CCCC(c2ccc(N(c3cccc(-c4ccc5sc6ccccc6c5c4)c3)c3cccc(-c4ccc5sc6ccccc6c5c4)c3)cc2)=C1.
What is the InChIKey of N-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-dibenzothiophen-2-yl-N-(3-dibenzothiophen-2-ylphenyl)aniline?
The InChIKey is ZONRIWUPCVCWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33NS2/c1-2-10-32(11-3-1)33-20-24-38(25-21-33)49(39-14-8-12-34(28-39)36-22-26-47-43(30-36)41-16-4-6-18-45(41)50-47)40-15-9-13-35(29-40)37-23-27-48-44(31-37)42-17-5-7-19-46(42)51-48/h1-2,4-10,12-31H,3,11H2.
What are the key properties of N-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-dibenzothiophen-2-yl-N-(3-dibenzothiophen-2-ylphenyl)aniline?
N-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-dibenzothiophen-2-yl-N-(3-dibenzothiophen-2-ylphenyl)aniline has a molecular weight of 687.93 g/mol, XLogP of 14.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-dibenzothiophen-2-yl-N-(3-dibenzothiophen-2-ylphenyl)aniline is sourced from PubChem (CID 154955078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).