4-thianthren-2-yl-2-triphenylen-2-ylpyrimidine

C34H20N2S2 — CID 129223929

IUPAC4-thianthren-2-yl-2-triphenylen-2-ylpyrimidine
SMILESc1ccc2c(c1)Sc1ccc(-c3ccnc(-c4ccc5c6ccccc6c6ccccc6c5c4)n3)cc1S2
InChIInChI=1S/C34H20N2S2/c1-2-9-25-23(7-1)24-8-3-4-10-26(24)28-19-22(13-15-27(25)28)34-35-18-17-29(36-34)21-14-16-32-33(20-21)38-31-12-6-5-11-30(31)37-32/h1-20H
InChIKeyITMFGTCUOFKOLO-UHFFFAOYSA-N
MW520.68 g/mol
LogP9.89
Rot. Bonds2

About 4-thianthren-2-yl-2-triphenylen-2-ylpyrimidine

4-thianthren-2-yl-2-triphenylen-2-ylpyrimidine (PubChem CID 129223929) has the molecular formula C34H20N2S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is 4-thianthren-2-yl-2-triphenylen-2-ylpyrimidine.

Molecular Properties

Compound Name4-thianthren-2-yl-2-triphenylen-2-ylpyrimidine
PubChem CID129223929
Molecular FormulaC34H20N2S2
Molecular Weight520.68 g/mol
Exact Mass520.11
IUPAC Name4-thianthren-2-yl-2-triphenylen-2-ylpyrimidine
SMILESc1ccc2c(c1)Sc1ccc(-c3ccnc(-c4ccc5c6ccccc6c6ccccc6c5c4)n3)cc1S2
InChIInChI=1S/C34H20N2S2/c1-2-9-25-23(7-1)24-8-3-4-10-26(24)28-19-22(13-15-27(25)28)34-35-18-17-29(36-34)21-14-16-32-33(20-21)38-31-12-6-5-11-30(31)37-32/h1-20H
InChIKeyITMFGTCUOFKOLO-UHFFFAOYSA-N
XLogP9.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-thianthren-2-yl-2-triphenylen-2-ylpyrimidine?
The IUPAC name of 4-thianthren-2-yl-2-triphenylen-2-ylpyrimidine (CID 129223929) is 4-thianthren-2-yl-2-triphenylen-2-ylpyrimidine.
What is the SMILES notation for 4-thianthren-2-yl-2-triphenylen-2-ylpyrimidine?
The canonical SMILES for 4-thianthren-2-yl-2-triphenylen-2-ylpyrimidine is c1ccc2c(c1)Sc1ccc(-c3ccnc(-c4ccc5c6ccccc6c6ccccc6c5c4)n3)cc1S2.
What is the InChIKey of 4-thianthren-2-yl-2-triphenylen-2-ylpyrimidine?
The InChIKey is ITMFGTCUOFKOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N2S2/c1-2-9-25-23(7-1)24-8-3-4-10-26(24)28-19-22(13-15-27(25)28)34-35-18-17-29(36-34)21-14-16-32-33(20-21)38-31-12-6-5-11-30(31)37-32/h1-20H.
What are the key properties of 4-thianthren-2-yl-2-triphenylen-2-ylpyrimidine?
4-thianthren-2-yl-2-triphenylen-2-ylpyrimidine has a molecular weight of 520.68 g/mol, XLogP of 9.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thianthren-2-yl-2-triphenylen-2-ylpyrimidine is sourced from PubChem (CID 129223929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).