2-[2-ethyl-3-(7-phenyltriphenylen-2-yl)phenyl]benzo[g][1]benzothiole

C44H30S — CID 88900000

IUPAC2-[2-ethyl-3-(7-phenyltriphenylen-2-yl)phenyl]benzo[g][1]benzothiole
SMILESCCc1c(-c2ccc3c4ccc(-c5ccccc5)cc4c4ccccc4c3c2)cccc1-c1cc2ccc3ccccc3c2s1
InChIInChI=1S/C44H30S/c1-2-33-34(17-10-18-40(33)43-27-32-20-19-29-13-6-7-14-35(29)44(32)45-43)31-22-24-39-38-23-21-30(28-11-4-3-5-12-28)25-41(38)36-15-8-9-16-37(36)42(39)26-31/h3-27H,2H2,1H3
InChIKeyMXUDTKBZKSMVRA-UHFFFAOYSA-N
MW590.79 g/mol
LogP13.08
Rot. Bonds4

About 2-[2-ethyl-3-(7-phenyltriphenylen-2-yl)phenyl]benzo[g][1]benzothiole

2-[2-ethyl-3-(7-phenyltriphenylen-2-yl)phenyl]benzo[g][1]benzothiole (PubChem CID 88900000) has the molecular formula C44H30S and a molecular weight of 590.79 g/mol. Its IUPAC name is 2-[2-ethyl-3-(7-phenyltriphenylen-2-yl)phenyl]benzo[g][1]benzothiole.

Molecular Properties

Compound Name2-[2-ethyl-3-(7-phenyltriphenylen-2-yl)phenyl]benzo[g][1]benzothiole
PubChem CID88900000
Molecular FormulaC44H30S
Molecular Weight590.79 g/mol
Exact Mass590.21
IUPAC Name2-[2-ethyl-3-(7-phenyltriphenylen-2-yl)phenyl]benzo[g][1]benzothiole
SMILESCCc1c(-c2ccc3c4ccc(-c5ccccc5)cc4c4ccccc4c3c2)cccc1-c1cc2ccc3ccccc3c2s1
InChIInChI=1S/C44H30S/c1-2-33-34(17-10-18-40(33)43-27-32-20-19-29-13-6-7-14-35(29)44(32)45-43)31-22-24-39-38-23-21-30(28-11-4-3-5-12-28)25-41(38)36-15-8-9-16-37(36)42(39)26-31/h3-27H,2H2,1H3
InChIKeyMXUDTKBZKSMVRA-UHFFFAOYSA-N
XLogP13.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.79
LogP ≤ 513.08
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-3-(7-phenyltriphenylen-2-yl)phenyl]benzo[g][1]benzothiole?
The IUPAC name of 2-[2-ethyl-3-(7-phenyltriphenylen-2-yl)phenyl]benzo[g][1]benzothiole (CID 88900000) is 2-[2-ethyl-3-(7-phenyltriphenylen-2-yl)phenyl]benzo[g][1]benzothiole.
What is the SMILES notation for 2-[2-ethyl-3-(7-phenyltriphenylen-2-yl)phenyl]benzo[g][1]benzothiole?
The canonical SMILES for 2-[2-ethyl-3-(7-phenyltriphenylen-2-yl)phenyl]benzo[g][1]benzothiole is CCc1c(-c2ccc3c4ccc(-c5ccccc5)cc4c4ccccc4c3c2)cccc1-c1cc2ccc3ccccc3c2s1.
What is the InChIKey of 2-[2-ethyl-3-(7-phenyltriphenylen-2-yl)phenyl]benzo[g][1]benzothiole?
The InChIKey is MXUDTKBZKSMVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30S/c1-2-33-34(17-10-18-40(33)43-27-32-20-19-29-13-6-7-14-35(29)44(32)45-43)31-22-24-39-38-23-21-30(28-11-4-3-5-12-28)25-41(38)36-15-8-9-16-37(36)42(39)26-31/h3-27H,2H2,1H3.
What are the key properties of 2-[2-ethyl-3-(7-phenyltriphenylen-2-yl)phenyl]benzo[g][1]benzothiole?
2-[2-ethyl-3-(7-phenyltriphenylen-2-yl)phenyl]benzo[g][1]benzothiole has a molecular weight of 590.79 g/mol, XLogP of 13.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-3-(7-phenyltriphenylen-2-yl)phenyl]benzo[g][1]benzothiole is sourced from PubChem (CID 88900000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).