4-cyclohexa-1,3-dien-1-yl-N-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-N-(4-phenylphenyl)aniline

C48H35NS — CID 129309435

IUPAC4-cyclohexa-1,3-dien-1-yl-N-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-N-(4-phenylphenyl)aniline
SMILESC1=CCCC(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)cc3)cc2)=C1
InChIInChI=1S/C48H35NS/c1-3-9-34(10-4-1)37-19-26-42(27-20-37)49(43-28-21-38(22-29-43)35-11-5-2-6-12-35)44-30-23-39(24-31-44)36-15-17-40(18-16-36)41-25-32-48-46(33-41)45-13-7-8-14-47(45)50-48/h1-5,7-11,13-33H,6,12H2
InChIKeyDLFVRPJMAXUKOC-UHFFFAOYSA-N
MW657.88 g/mol
LogP14.26
Rot. Bonds7

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

4-cyclohexa-1,3-dien-1-yl-N-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-N-(4-phenylphenyl)aniline (PubChem CID 129309435) has the molecular formula C48H35NS and a molecular weight of 657.88 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-yl-N-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name4-cyclohexa-1,3-dien-1-yl-N-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-N-(4-phenylphenyl)aniline
PubChem CID129309435
Molecular FormulaC48H35NS
Molecular Weight657.88 g/mol
Exact Mass657.25
IUPAC Name4-cyclohexa-1,3-dien-1-yl-N-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-N-(4-phenylphenyl)aniline
SMILESC1=CCCC(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)cc3)cc2)=C1
InChIInChI=1S/C48H35NS/c1-3-9-34(10-4-1)37-19-26-42(27-20-37)49(43-28-21-38(22-29-43)35-11-5-2-6-12-35)44-30-23-39(24-31-44)36-15-17-40(18-16-36)41-25-32-48-46(33-41)45-13-7-8-14-47(45)50-48/h1-5,7-11,13-33H,6,12H2
InChIKeyDLFVRPJMAXUKOC-UHFFFAOYSA-N
XLogP14.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.88
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,3-dien-1-yl-N-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-N-(4-phenylphenyl)aniline?
The IUPAC name of 4-cyclohexa-1,3-dien-1-yl-N-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-N-(4-phenylphenyl)aniline (CID 129309435) is 4-cyclohexa-1,3-dien-1-yl-N-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 4-cyclohexa-1,3-dien-1-yl-N-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-N-(4-phenylphenyl)aniline?
The canonical SMILES for 4-cyclohexa-1,3-dien-1-yl-N-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-N-(4-phenylphenyl)aniline is C1=CCCC(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)cc3)cc2)=C1.
What is the InChIKey of 4-cyclohexa-1,3-dien-1-yl-N-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-N-(4-phenylphenyl)aniline?
The InChIKey is DLFVRPJMAXUKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35NS/c1-3-9-34(10-4-1)37-19-26-42(27-20-37)49(43-28-21-38(22-29-43)35-11-5-2-6-12-35)44-30-23-39(24-31-44)36-15-17-40(18-16-36)41-25-32-48-46(33-41)45-13-7-8-14-47(45)50-48/h1-5,7-11,13-33H,6,12H2.
What are the key properties of 4-cyclohexa-1,3-dien-1-yl-N-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-N-(4-phenylphenyl)aniline?
4-cyclohexa-1,3-dien-1-yl-N-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-N-(4-phenylphenyl)aniline has a molecular weight of 657.88 g/mol, XLogP of 14.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,3-dien-1-yl-N-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 129309435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).