3-methyl-2-prop-1-enyl-5-triphenylen-2-yl-1-benzothiophene

C30H22S — CID 123337360

IUPAC3-methyl-2-prop-1-enyl-5-triphenylen-2-yl-1-benzothiophene
SMILESCC=Cc1sc2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2c1C
InChIInChI=1S/C30H22S/c1-3-8-29-19(2)27-17-21(14-16-30(27)31-29)20-13-15-26-24-11-5-4-9-22(24)23-10-6-7-12-25(23)28(26)18-20/h3-18H,1-2H3
InChIKeyNOOXNXOPASDJMX-UHFFFAOYSA-N
MW414.57 g/mol
LogP9.37
Rot. Bonds2

About 3-methyl-2-prop-1-enyl-5-triphenylen-2-yl-1-benzothiophene

3-methyl-2-prop-1-enyl-5-triphenylen-2-yl-1-benzothiophene (PubChem CID 123337360) has the molecular formula C30H22S and a molecular weight of 414.57 g/mol. Its IUPAC name is 3-methyl-2-prop-1-enyl-5-triphenylen-2-yl-1-benzothiophene.

Molecular Properties

Compound Name3-methyl-2-prop-1-enyl-5-triphenylen-2-yl-1-benzothiophene
PubChem CID123337360
Molecular FormulaC30H22S
Molecular Weight414.57 g/mol
Exact Mass414.14
IUPAC Name3-methyl-2-prop-1-enyl-5-triphenylen-2-yl-1-benzothiophene
SMILESCC=Cc1sc2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2c1C
InChIInChI=1S/C30H22S/c1-3-8-29-19(2)27-17-21(14-16-30(27)31-29)20-13-15-26-24-11-5-4-9-22(24)23-10-6-7-12-25(23)28(26)18-20/h3-18H,1-2H3
InChIKeyNOOXNXOPASDJMX-UHFFFAOYSA-N
XLogP9.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-8-[7-(8-phenyldibenzothiophen-2-yl)triphenylen-2-yl]dibenzothiophene
CID 144568506
2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288
2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene
CID 118490703
2-[(1Z)-buta-1,3-dienyl]-3-methyl-N,N-bis[4-(3-phenylphenyl)phenyl]-1-benzothiophen-5-amine
CID 138488724
1-(4-methylphenyl)-8-triphenylen-2-yldibenzothiophene
CID 145447926
4-dibenzothiophen-2-yl-N,N-dimethylaniline;ethene;2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophene;2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophene
CID 145067584
2,7-bis(3,5-dimethylphenyl)triphenylene
CID 58219988
ethane;methane;2-(4-methylphenyl)triphenylene
CID 144703361
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-triphenylen-2-ylaniline
CID 118214585
2-[4-[3-methyl-5-(4-triphenylen-2-ylphenyl)phenyl]phenyl]triphenylene
CID 59841979
(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-en-1-imine
CID 160695721
3-methyl-2-[(E)-2-nitroethenyl]-1-benzothiophene
CID 102193438

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-prop-1-enyl-5-triphenylen-2-yl-1-benzothiophene?
The IUPAC name of 3-methyl-2-prop-1-enyl-5-triphenylen-2-yl-1-benzothiophene (CID 123337360) is 3-methyl-2-prop-1-enyl-5-triphenylen-2-yl-1-benzothiophene.
What is the SMILES notation for 3-methyl-2-prop-1-enyl-5-triphenylen-2-yl-1-benzothiophene?
The canonical SMILES for 3-methyl-2-prop-1-enyl-5-triphenylen-2-yl-1-benzothiophene is CC=Cc1sc2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2c1C.
What is the InChIKey of 3-methyl-2-prop-1-enyl-5-triphenylen-2-yl-1-benzothiophene?
The InChIKey is NOOXNXOPASDJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22S/c1-3-8-29-19(2)27-17-21(14-16-30(27)31-29)20-13-15-26-24-11-5-4-9-22(24)23-10-6-7-12-25(23)28(26)18-20/h3-18H,1-2H3.
What are the key properties of 3-methyl-2-prop-1-enyl-5-triphenylen-2-yl-1-benzothiophene?
3-methyl-2-prop-1-enyl-5-triphenylen-2-yl-1-benzothiophene has a molecular weight of 414.57 g/mol, XLogP of 9.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-prop-1-enyl-5-triphenylen-2-yl-1-benzothiophene is sourced from PubChem (CID 123337360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).