2-(4-methylcyclohexa-1,5-dien-1-yl)-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene

C28H24S2 — CID 142352355

IUPAC2-(4-methylcyclohexa-1,5-dien-1-yl)-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene
SMILESCc1ccc(-c2ccc(-c3ccc(-c4ccc(C5=CCC(C)C=C5)s4)cc3)s2)cc1
InChIInChI=1S/C28H24S2/c1-19-3-7-21(8-4-19)25-15-17-27(29-25)23-11-13-24(14-12-23)28-18-16-26(30-28)22-9-5-20(2)6-10-22/h3-5,7-18,20H,6H2,1-2H3
InChIKeyZEXDYTHGMGQTRF-UHFFFAOYSA-N
MW424.63 g/mol
LogP9.10
Rot. Bonds4

About 2-(4-methylcyclohexa-1,5-dien-1-yl)-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene

2-(4-methylcyclohexa-1,5-dien-1-yl)-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene (PubChem CID 142352355) has the molecular formula C28H24S2 and a molecular weight of 424.63 g/mol. Its IUPAC name is 2-(4-methylcyclohexa-1,5-dien-1-yl)-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene.

Molecular Properties

Compound Name2-(4-methylcyclohexa-1,5-dien-1-yl)-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene
PubChem CID142352355
Molecular FormulaC28H24S2
Molecular Weight424.63 g/mol
Exact Mass424.13
IUPAC Name2-(4-methylcyclohexa-1,5-dien-1-yl)-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene
SMILESCc1ccc(-c2ccc(-c3ccc(-c4ccc(C5=CCC(C)C=C5)s4)cc3)s2)cc1
InChIInChI=1S/C28H24S2/c1-19-3-7-21(8-4-19)25-15-17-27(29-25)23-11-13-24(14-12-23)28-18-16-26(30-28)22-9-5-20(2)6-10-22/h3-5,7-18,20H,6H2,1-2H3
InChIKeyZEXDYTHGMGQTRF-UHFFFAOYSA-N
XLogP9.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[5-(4-methylcyclohexa-1,5-dien-1-yl)thiophen-2-yl]phenyl]-N-[(2E)-penta-2,4-dien-2-yl]-4-phenylaniline
CID 144874400
2-[5-(4-aminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]-5-[5-(4-methylphenyl)thiophen-2-yl]terephthalic acid
CID 143844026
4-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-(4-methylphenyl)phenyl]-N-(4-phenylphenyl)aniline
CID 144854487
1-(4-methylcyclohexa-1,5-dien-1-yl)-3-nitrosobenzene
CID 166979676
1-methyl-2-(4-methylcyclohexa-1,5-dien-1-yl)benzene
CID 142604826
3-[2,8-bis(4-methylphenyl)dibenzothiophen-4-yl]-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)-8-(4-methylphenyl)dibenzothiophen-4-yl]-9H-carbazole
CID 123449890
1,4-dimethyl-2-[2-methyl-3-[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]benzene
CID 145190096
2-(4-methylcyclohexa-1,5-dien-1-yl)-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine
CID 142519305
[3-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]methanamine
CID 143064317
2-(4-methylcyclohex-2-en-1-yl)-5-(4-methylphenyl)thiophene
CID 144536878
2-(4-bromophenyl)-5-(4-methylphenyl)thiophene
CID 174894366
2-methyl-4-(4-methylcyclohexa-1,5-dien-1-yl)-6-phenylpyrimidine
CID 138509773

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohexa-1,5-dien-1-yl)-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene?
The IUPAC name of 2-(4-methylcyclohexa-1,5-dien-1-yl)-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene (CID 142352355) is 2-(4-methylcyclohexa-1,5-dien-1-yl)-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene.
What is the SMILES notation for 2-(4-methylcyclohexa-1,5-dien-1-yl)-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene?
The canonical SMILES for 2-(4-methylcyclohexa-1,5-dien-1-yl)-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene is Cc1ccc(-c2ccc(-c3ccc(-c4ccc(C5=CCC(C)C=C5)s4)cc3)s2)cc1.
What is the InChIKey of 2-(4-methylcyclohexa-1,5-dien-1-yl)-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene?
The InChIKey is ZEXDYTHGMGQTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24S2/c1-19-3-7-21(8-4-19)25-15-17-27(29-25)23-11-13-24(14-12-23)28-18-16-26(30-28)22-9-5-20(2)6-10-22/h3-5,7-18,20H,6H2,1-2H3.
What are the key properties of 2-(4-methylcyclohexa-1,5-dien-1-yl)-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene?
2-(4-methylcyclohexa-1,5-dien-1-yl)-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene has a molecular weight of 424.63 g/mol, XLogP of 9.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohexa-1,5-dien-1-yl)-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene is sourced from PubChem (CID 142352355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).