1-[5-(10-Phenyltriphenylen-2-yl)thiophen-2-yl]phenoxathiine

C40H24OS2 — CID 129224032

IUPAC1-[5-(10-phenyltriphenylen-2-yl)thiophen-2-yl]phenoxathiine
SMILESC1=CC=C(C=C1)C2=CC3=C(C=C2)C4=C(C=CC(=C4)C5=CC=C(S5)C6=C7C(=CC=C6)OC8=CC=CC=C8S7)C9=CC=CC=C93
InChIInChI=1S/C40H24OS2/c1-2-9-25(10-3-1)26-17-19-31-33(23-26)29-12-5-4-11-28(29)30-20-18-27(24-34(30)31)37-21-22-38(42-37)32-13-8-15-36-40(32)43-39-16-7-6-14-35(39)41-36/h1-24H
InChIKeyIEJQHGYUDNOVIK-UHFFFAOYSA-N
MW584.70 g/mol
LogP12.00
Rot. Bonds3

About 1-[5-(10-Phenyltriphenylen-2-yl)thiophen-2-yl]phenoxathiine

1-[5-(10-Phenyltriphenylen-2-yl)thiophen-2-yl]phenoxathiine (PubChem CID 129224032) has the molecular formula C40H24OS2 and a molecular weight of 584.70 g/mol. Its IUPAC name is 1-[5-(10-phenyltriphenylen-2-yl)thiophen-2-yl]phenoxathiine.

Molecular Properties

Compound Name1-[5-(10-Phenyltriphenylen-2-yl)thiophen-2-yl]phenoxathiine
PubChem CID129224032
Molecular FormulaC40H24OS2
Molecular Weight584.70 g/mol
Exact Mass584.13
IUPAC Name1-[5-(10-phenyltriphenylen-2-yl)thiophen-2-yl]phenoxathiine
SMILESC1=CC=C(C=C1)C2=CC3=C(C=C2)C4=C(C=CC(=C4)C5=CC=C(S5)C6=C7C(=CC=C6)OC8=CC=CC=C8S7)C9=CC=CC=C93
InChIInChI=1S/C40H24OS2/c1-2-9-25(10-3-1)26-17-19-31-33(23-26)29-12-5-4-11-28(29)30-20-18-27(24-34(30)31)37-21-22-38(42-37)32-13-8-15-36-40(32)43-39-16-7-6-14-35(39)41-36/h1-24H
InChIKeyIEJQHGYUDNOVIK-UHFFFAOYSA-N
XLogP12.00
TPSA62.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity947

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.70
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[5-(10-Phenyltriphenylen-2-yl)thiophen-2-yl]phenoxathiine?
The IUPAC name of 1-[5-(10-Phenyltriphenylen-2-yl)thiophen-2-yl]phenoxathiine (CID 129224032) is 1-[5-(10-phenyltriphenylen-2-yl)thiophen-2-yl]phenoxathiine.
What is the SMILES notation for 1-[5-(10-Phenyltriphenylen-2-yl)thiophen-2-yl]phenoxathiine?
The canonical SMILES for 1-[5-(10-Phenyltriphenylen-2-yl)thiophen-2-yl]phenoxathiine is C1=CC=C(C=C1)C2=CC3=C(C=C2)C4=C(C=CC(=C4)C5=CC=C(S5)C6=C7C(=CC=C6)OC8=CC=CC=C8S7)C9=CC=CC=C93.
What is the InChIKey of 1-[5-(10-Phenyltriphenylen-2-yl)thiophen-2-yl]phenoxathiine?
The InChIKey is IEJQHGYUDNOVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24OS2/c1-2-9-25(10-3-1)26-17-19-31-33(23-26)29-12-5-4-11-28(29)30-20-18-27(24-34(30)31)37-21-22-38(42-37)32-13-8-15-36-40(32)43-39-16-7-6-14-35(39)41-36/h1-24H.
What are the key properties of 1-[5-(10-Phenyltriphenylen-2-yl)thiophen-2-yl]phenoxathiine?
1-[5-(10-Phenyltriphenylen-2-yl)thiophen-2-yl]phenoxathiine has a molecular weight of 584.70 g/mol, XLogP of 12.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(10-Phenyltriphenylen-2-yl)thiophen-2-yl]phenoxathiine is sourced from PubChem (CID 129224032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).