2-[6-(N-(4-dibenzothiophen-4-ylphenyl)anilino)-6-methylcyclohexa-2,4-dien-1-yl]-N,N-diphenylaniline

C49H38N2S — CID 167086442

IUPAC2-[6-(N-(4-dibenzothiophen-4-ylphenyl)anilino)-6-methylcyclohexa-2,4-dien-1-yl]-N,N-diphenylaniline
SMILESCC1(N(c2ccccc2)c2ccc(-c3cccc4c3sc3ccccc34)cc2)C=CC=CC1c1ccccc1N(c1ccccc1)c1ccccc1
InChIInChI=1S/C49H38N2S/c1-49(35-16-15-28-45(49)44-25-11-13-29-46(44)50(37-18-5-2-6-19-37)38-20-7-3-8-21-38)51(39-22-9-4-10-23-39)40-33-31-36(32-34-40)41-26-17-27-43-42-24-12-14-30-47(42)52-48(41)43/h2-35,45H,1H3
InChIKeyBZMNFKUKBQUQLH-UHFFFAOYSA-N
MW686.92 g/mol
LogP14.00
Rot. Bonds8

About 2-[6-(N-(4-dibenzothiophen-4-ylphenyl)anilino)-6-methylcyclohexa-2,4-dien-1-yl]-N,N-diphenylaniline

2-[6-(N-(4-dibenzothiophen-4-ylphenyl)anilino)-6-methylcyclohexa-2,4-dien-1-yl]-N,N-diphenylaniline (PubChem CID 167086442) has the molecular formula C49H38N2S and a molecular weight of 686.92 g/mol. Its IUPAC name is 2-[6-(N-(4-dibenzothiophen-4-ylphenyl)anilino)-6-methylcyclohexa-2,4-dien-1-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name2-[6-(N-(4-dibenzothiophen-4-ylphenyl)anilino)-6-methylcyclohexa-2,4-dien-1-yl]-N,N-diphenylaniline
PubChem CID167086442
Molecular FormulaC49H38N2S
Molecular Weight686.92 g/mol
Exact Mass686.28
IUPAC Name2-[6-(N-(4-dibenzothiophen-4-ylphenyl)anilino)-6-methylcyclohexa-2,4-dien-1-yl]-N,N-diphenylaniline
SMILESCC1(N(c2ccccc2)c2ccc(-c3cccc4c3sc3ccccc34)cc2)C=CC=CC1c1ccccc1N(c1ccccc1)c1ccccc1
InChIInChI=1S/C49H38N2S/c1-49(35-16-15-28-45(49)44-25-11-13-29-46(44)50(37-18-5-2-6-19-37)38-20-7-3-8-21-38)51(39-22-9-4-10-23-39)40-33-31-36(32-34-40)41-26-17-27-43-42-24-12-14-30-47(42)52-48(41)43/h2-35,45H,1H3
InChIKeyBZMNFKUKBQUQLH-UHFFFAOYSA-N
XLogP14.00
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.92
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-5a-methyl-N-phenyl-9aH-dibenzothiophen-2-amine
CID 163820623
4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 59022081
4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline;4-[4-[N-(4-dibenzothiophen-4-ylphenyl)-4-[4-[N-(4-dibenzothiophen-4-ylphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]anilino]phenyl]-N,N-diphenylaniline
CID 158485457
4-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-(N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59022057
N-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 167396867
N-[4-[4-[dibenzothiophen-4-yl-(1-methylcyclohexa-2,4-dien-1-yl)amino]phenyl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 163484374
4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline
CID 59022060
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172500791
2-dibenzothiophen-4-yl-N-phenyl-N-(4-phenylphenyl)aniline
CID 129274012
N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-1-amine
CID 118193740
2-[3-(N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl]-N,N-diphenylaniline
CID 167086686
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90263900

Frequently Asked Questions

What is the IUPAC name of 2-[6-(N-(4-dibenzothiophen-4-ylphenyl)anilino)-6-methylcyclohexa-2,4-dien-1-yl]-N,N-diphenylaniline?
The IUPAC name of 2-[6-(N-(4-dibenzothiophen-4-ylphenyl)anilino)-6-methylcyclohexa-2,4-dien-1-yl]-N,N-diphenylaniline (CID 167086442) is 2-[6-(N-(4-dibenzothiophen-4-ylphenyl)anilino)-6-methylcyclohexa-2,4-dien-1-yl]-N,N-diphenylaniline.
What is the SMILES notation for 2-[6-(N-(4-dibenzothiophen-4-ylphenyl)anilino)-6-methylcyclohexa-2,4-dien-1-yl]-N,N-diphenylaniline?
The canonical SMILES for 2-[6-(N-(4-dibenzothiophen-4-ylphenyl)anilino)-6-methylcyclohexa-2,4-dien-1-yl]-N,N-diphenylaniline is CC1(N(c2ccccc2)c2ccc(-c3cccc4c3sc3ccccc34)cc2)C=CC=CC1c1ccccc1N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[6-(N-(4-dibenzothiophen-4-ylphenyl)anilino)-6-methylcyclohexa-2,4-dien-1-yl]-N,N-diphenylaniline?
The InChIKey is BZMNFKUKBQUQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38N2S/c1-49(35-16-15-28-45(49)44-25-11-13-29-46(44)50(37-18-5-2-6-19-37)38-20-7-3-8-21-38)51(39-22-9-4-10-23-39)40-33-31-36(32-34-40)41-26-17-27-43-42-24-12-14-30-47(42)52-48(41)43/h2-35,45H,1H3.
What are the key properties of 2-[6-(N-(4-dibenzothiophen-4-ylphenyl)anilino)-6-methylcyclohexa-2,4-dien-1-yl]-N,N-diphenylaniline?
2-[6-(N-(4-dibenzothiophen-4-ylphenyl)anilino)-6-methylcyclohexa-2,4-dien-1-yl]-N,N-diphenylaniline has a molecular weight of 686.92 g/mol, XLogP of 14.00, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(N-(4-dibenzothiophen-4-ylphenyl)anilino)-6-methylcyclohexa-2,4-dien-1-yl]-N,N-diphenylaniline is sourced from PubChem (CID 167086442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).