5-phenoxathiin-4-yl-2-triphenylen-2-ylpyrimidine

C34H20N2OS — CID 88923208

IUPAC5-phenoxathiin-4-yl-2-triphenylen-2-ylpyrimidine
SMILESc1ccc2c(c1)Oc1c(cccc1-c1cnc(-c3ccc4c5ccccc5c5ccccc5c4c3)nc1)S2
InChIInChI=1S/C34H20N2OS/c1-2-10-26-24(8-1)25-9-3-4-11-27(25)29-18-21(16-17-28(26)29)34-35-19-22(20-36-34)23-12-7-15-32-33(23)37-30-13-5-6-14-31(30)38-32/h1-20H
InChIKeyMKFBAVPIYSYECF-UHFFFAOYSA-N
MW504.61 g/mol
LogP9.53
Rot. Bonds2

About 5-phenoxathiin-4-yl-2-triphenylen-2-ylpyrimidine

5-phenoxathiin-4-yl-2-triphenylen-2-ylpyrimidine (PubChem CID 88923208) has the molecular formula C34H20N2OS and a molecular weight of 504.61 g/mol. Its IUPAC name is 5-phenoxathiin-4-yl-2-triphenylen-2-ylpyrimidine.

Molecular Properties

Compound Name5-phenoxathiin-4-yl-2-triphenylen-2-ylpyrimidine
PubChem CID88923208
Molecular FormulaC34H20N2OS
Molecular Weight504.61 g/mol
Exact Mass504.13
IUPAC Name5-phenoxathiin-4-yl-2-triphenylen-2-ylpyrimidine
SMILESc1ccc2c(c1)Oc1c(cccc1-c1cnc(-c3ccc4c5ccccc5c5ccccc5c4c3)nc1)S2
InChIInChI=1S/C34H20N2OS/c1-2-10-26-24(8-1)25-9-3-4-11-27(25)29-18-21(16-17-28(26)29)34-35-19-22(20-36-34)23-12-7-15-32-33(23)37-30-13-5-6-14-31(30)38-32/h1-20H
InChIKeyMKFBAVPIYSYECF-UHFFFAOYSA-N
XLogP9.53
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 59.53
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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Related Compounds

2-chloro-5-phenoxathiin-4-ylpyrimidine
CID 88923607
5-phenoxathiin-2-yl-2-(7-phenyltriphenylen-2-yl)pyrimidine
CID 88923827
4-fluoro-2-phenoxathiin-4-yl-6-triphenylen-2-ylpyridine
CID 88923617
4-phenoxathiin-4-ylphenol
CID 134915500
2-phenoxathiin-2-yl-6-triphenylen-2-ylpyridine
CID 88923267
2-dibenzofuran-2-yl-4-phenoxathiin-1-yl-6-triphenylen-2-yl-1,3,5-triazine
CID 129223961
2-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine
CID 88923670
2-(3-methyl-5-triphenylen-2-ylphenyl)thianthrene;1-(3-phenyl-5-triphenylen-2-ylphenyl)dibenzo-p-dioxin;2-(3-phenyl-5-triphenylen-2-ylphenyl)thianthrene
CID 159067365
4-phenoxathiin-4-ylquinazolin-2-amine
CID 69186251
2-(9-phenoxathiin-3-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 165382224
1-[5-(10-phenyltriphenylen-2-yl)thiophen-2-yl]phenoxathiine
CID 129224032
1-phenoxathiin-4-ylnaphthalen-2-ol
CID 89495024

Frequently Asked Questions

What is the IUPAC name of 5-phenoxathiin-4-yl-2-triphenylen-2-ylpyrimidine?
The IUPAC name of 5-phenoxathiin-4-yl-2-triphenylen-2-ylpyrimidine (CID 88923208) is 5-phenoxathiin-4-yl-2-triphenylen-2-ylpyrimidine.
What is the SMILES notation for 5-phenoxathiin-4-yl-2-triphenylen-2-ylpyrimidine?
The canonical SMILES for 5-phenoxathiin-4-yl-2-triphenylen-2-ylpyrimidine is c1ccc2c(c1)Oc1c(cccc1-c1cnc(-c3ccc4c5ccccc5c5ccccc5c4c3)nc1)S2.
What is the InChIKey of 5-phenoxathiin-4-yl-2-triphenylen-2-ylpyrimidine?
The InChIKey is MKFBAVPIYSYECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N2OS/c1-2-10-26-24(8-1)25-9-3-4-11-27(25)29-18-21(16-17-28(26)29)34-35-19-22(20-36-34)23-12-7-15-32-33(23)37-30-13-5-6-14-31(30)38-32/h1-20H.
What are the key properties of 5-phenoxathiin-4-yl-2-triphenylen-2-ylpyrimidine?
5-phenoxathiin-4-yl-2-triphenylen-2-ylpyrimidine has a molecular weight of 504.61 g/mol, XLogP of 9.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenoxathiin-4-yl-2-triphenylen-2-ylpyrimidine is sourced from PubChem (CID 88923208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).