5-phenoxathiin-2-yl-2-(7-phenyltriphenylen-2-yl)pyrimidine

C40H24N2OS — CID 88923827

IUPAC5-phenoxathiin-2-yl-2-(7-phenyltriphenylen-2-yl)pyrimidine
SMILESc1ccc(-c2ccc3c4ccc(-c5ncc(-c6ccc7c(c6)Sc6ccccc6O7)cn5)cc4c4ccccc4c3c2)cc1
InChIInChI=1S/C40H24N2OS/c1-2-8-25(9-3-1)26-14-17-32-33-18-15-28(21-35(33)31-11-5-4-10-30(31)34(32)20-26)40-41-23-29(24-42-40)27-16-19-37-39(22-27)44-38-13-7-6-12-36(38)43-37/h1-24H
InChIKeyUESVNUDVZJGWNK-UHFFFAOYSA-N
MW580.71 g/mol
LogP11.19
Rot. Bonds3

About 5-phenoxathiin-2-yl-2-(7-phenyltriphenylen-2-yl)pyrimidine

5-phenoxathiin-2-yl-2-(7-phenyltriphenylen-2-yl)pyrimidine (PubChem CID 88923827) has the molecular formula C40H24N2OS and a molecular weight of 580.71 g/mol. Its IUPAC name is 5-phenoxathiin-2-yl-2-(7-phenyltriphenylen-2-yl)pyrimidine.

Molecular Properties

Compound Name5-phenoxathiin-2-yl-2-(7-phenyltriphenylen-2-yl)pyrimidine
PubChem CID88923827
Molecular FormulaC40H24N2OS
Molecular Weight580.71 g/mol
Exact Mass580.16
IUPAC Name5-phenoxathiin-2-yl-2-(7-phenyltriphenylen-2-yl)pyrimidine
SMILESc1ccc(-c2ccc3c4ccc(-c5ncc(-c6ccc7c(c6)Sc6ccccc6O7)cn5)cc4c4ccccc4c3c2)cc1
InChIInChI=1S/C40H24N2OS/c1-2-8-25(9-3-1)26-14-17-32-33-18-15-28(21-35(33)31-11-5-4-10-30(31)34(32)20-26)40-41-23-29(24-42-40)27-16-19-37-39(22-27)44-38-13-7-6-12-36(38)43-37/h1-24H
InChIKeyUESVNUDVZJGWNK-UHFFFAOYSA-N
XLogP11.19
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 511.19
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-(3-phenyl-5-triphenylen-2-ylphenyl)phenoxathiine
CID 88923670
6-phenyl-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene
CID 10810089
5-phenoxathiin-4-yl-2-triphenylen-2-ylpyrimidine
CID 88923208
2-phenoxathiin-2-yl-6-triphenylen-2-ylpyridine
CID 88923267
2-[4-(7-phenyltriphenylen-2-yl)phenyl]thianthrene
CID 88923210
2-[9,10-bis(4-phenylphenyl)anthracen-2-yl]-5-phenylpyrimidine
CID 90361810
2-(4-triphenylen-2-ylphenyl)thianthrene
CID 129224061
1-[5-(10-phenyltriphenylen-2-yl)thiophen-2-yl]phenoxathiine
CID 129224032
5-phenyl-2-[10-(5-phenylpyrimidin-2-yl)-2-pyrimidin-2-ylanthracen-9-yl]pyrimidine
CID 90361753
2-[5-(2,6-diphenylpyrimidin-4-yl)-2-phenoxathiin-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 174257791
2,6-dimethyl-1-phenoxathiin-2-yl-4-phenylpyridin-1-ium perchlorate
CID 10696142
2-phenyl-4-[4-(4-triphenylen-2-ylphenyl)phenyl]-1,3,5-triazine
CID 118583036

Frequently Asked Questions

What is the IUPAC name of 5-phenoxathiin-2-yl-2-(7-phenyltriphenylen-2-yl)pyrimidine?
The IUPAC name of 5-phenoxathiin-2-yl-2-(7-phenyltriphenylen-2-yl)pyrimidine (CID 88923827) is 5-phenoxathiin-2-yl-2-(7-phenyltriphenylen-2-yl)pyrimidine.
What is the SMILES notation for 5-phenoxathiin-2-yl-2-(7-phenyltriphenylen-2-yl)pyrimidine?
The canonical SMILES for 5-phenoxathiin-2-yl-2-(7-phenyltriphenylen-2-yl)pyrimidine is c1ccc(-c2ccc3c4ccc(-c5ncc(-c6ccc7c(c6)Sc6ccccc6O7)cn5)cc4c4ccccc4c3c2)cc1.
What is the InChIKey of 5-phenoxathiin-2-yl-2-(7-phenyltriphenylen-2-yl)pyrimidine?
The InChIKey is UESVNUDVZJGWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2OS/c1-2-8-25(9-3-1)26-14-17-32-33-18-15-28(21-35(33)31-11-5-4-10-30(31)34(32)20-26)40-41-23-29(24-42-40)27-16-19-37-39(22-27)44-38-13-7-6-12-36(38)43-37/h1-24H.
What are the key properties of 5-phenoxathiin-2-yl-2-(7-phenyltriphenylen-2-yl)pyrimidine?
5-phenoxathiin-2-yl-2-(7-phenyltriphenylen-2-yl)pyrimidine has a molecular weight of 580.71 g/mol, XLogP of 11.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenoxathiin-2-yl-2-(7-phenyltriphenylen-2-yl)pyrimidine is sourced from PubChem (CID 88923827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).