5-phenanthro[9,10-d][1,3]thiazol-10-ylphenanthro[9,10-d][1,3]oxazole

C30H16N2OS — CID 139517704

IUPAC5-phenanthro[9,10-d][1,3]thiazol-10-ylphenanthro[9,10-d][1,3]oxazole
SMILESc1ccc2c(c1)c1ccc(-c3ccc4c5ccccc5c5ocnc5c4c3)cc1c1scnc21
InChIInChI=1S/C30H16N2OS/c1-3-7-23-19(5-1)22-12-10-18(14-26(22)30-28(23)32-16-34-30)17-9-11-21-20-6-2-4-8-24(20)29-27(25(21)13-17)31-15-33-29/h1-16H
InChIKeyNOLYOWWAGFIONM-UHFFFAOYSA-N
MW452.54 g/mol
LogP8.72
Rot. Bonds1

About 5-phenanthro[9,10-d][1,3]thiazol-10-ylphenanthro[9,10-d][1,3]oxazole

5-phenanthro[9,10-d][1,3]thiazol-10-ylphenanthro[9,10-d][1,3]oxazole (PubChem CID 139517704) has the molecular formula C30H16N2OS and a molecular weight of 452.54 g/mol. Its IUPAC name is 5-phenanthro[9,10-d][1,3]thiazol-10-ylphenanthro[9,10-d][1,3]oxazole.

Molecular Properties

Compound Name5-phenanthro[9,10-d][1,3]thiazol-10-ylphenanthro[9,10-d][1,3]oxazole
PubChem CID139517704
Molecular FormulaC30H16N2OS
Molecular Weight452.54 g/mol
Exact Mass452.10
IUPAC Name5-phenanthro[9,10-d][1,3]thiazol-10-ylphenanthro[9,10-d][1,3]oxazole
SMILESc1ccc2c(c1)c1ccc(-c3ccc4c5ccccc5c5ocnc5c4c3)cc1c1scnc21
InChIInChI=1S/C30H16N2OS/c1-3-7-23-19(5-1)22-12-10-18(14-26(22)30-28(23)32-16-34-30)17-9-11-21-20-6-2-4-8-24(20)29-27(25(21)13-17)31-15-33-29/h1-16H
InChIKeyNOLYOWWAGFIONM-UHFFFAOYSA-N
XLogP8.72
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 58.72
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 5-phenanthro[9,10-d][1,3]thiazol-10-ylphenanthro[9,10-d][1,3]oxazole?
The IUPAC name of 5-phenanthro[9,10-d][1,3]thiazol-10-ylphenanthro[9,10-d][1,3]oxazole (CID 139517704) is 5-phenanthro[9,10-d][1,3]thiazol-10-ylphenanthro[9,10-d][1,3]oxazole.
What is the SMILES notation for 5-phenanthro[9,10-d][1,3]thiazol-10-ylphenanthro[9,10-d][1,3]oxazole?
The canonical SMILES for 5-phenanthro[9,10-d][1,3]thiazol-10-ylphenanthro[9,10-d][1,3]oxazole is c1ccc2c(c1)c1ccc(-c3ccc4c5ccccc5c5ocnc5c4c3)cc1c1scnc21.
What is the InChIKey of 5-phenanthro[9,10-d][1,3]thiazol-10-ylphenanthro[9,10-d][1,3]oxazole?
The InChIKey is NOLYOWWAGFIONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16N2OS/c1-3-7-23-19(5-1)22-12-10-18(14-26(22)30-28(23)32-16-34-30)17-9-11-21-20-6-2-4-8-24(20)29-27(25(21)13-17)31-15-33-29/h1-16H.
What are the key properties of 5-phenanthro[9,10-d][1,3]thiazol-10-ylphenanthro[9,10-d][1,3]oxazole?
5-phenanthro[9,10-d][1,3]thiazol-10-ylphenanthro[9,10-d][1,3]oxazole has a molecular weight of 452.54 g/mol, XLogP of 8.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenanthro[9,10-d][1,3]thiazol-10-ylphenanthro[9,10-d][1,3]oxazole is sourced from PubChem (CID 139517704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).