2-[3,8-di(quinolin-2-yl)pyren-1-yl]-1,3-benzoxazole;2-pyren-1-yl-1,3-benzothiazole;2-(6-pyridin-2-ylpyren-1-yl)-1,3-benzoxazole;2-[3,6,8-tris(1,3-benzoxazol-2-yl)pyren-1-yl]-1,3-benzoxazole

C136H74N10O6S — CID 162009747

About 2-[3,8-di(quinolin-2-yl)pyren-1-yl]-1,3-benzoxazole;2-pyren-1-yl-1,3-benzothiazole;2-(6-pyridin-2-ylpyren-1-yl)-1,3-benzoxazole;2-[3,6,8-tris(1,3-benzoxazol-2-yl)pyren-1-yl]-1,3-benzoxazole

2-[3,8-di(quinolin-2-yl)pyren-1-yl]-1,3-benzoxazole;2-pyren-1-yl-1,3-benzothiazole;2-(6-pyridin-2-ylpyren-1-yl)-1,3-benzoxazole;2-[3,6,8-tris(1,3-benzoxazol-2-yl)pyren-1-yl]-1,3-benzoxazole (PubChem CID 162009747) has the molecular formula C136H74N10O6S and a molecular weight of 1976.22 g/mol. Its IUPAC name is 2-[3,8-di(quinolin-2-yl)pyren-1-yl]-1,3-benzoxazole;2-pyren-1-yl-1,3-benzothiazole;2-(6-pyridin-2-ylpyren-1-yl)-1,3-benzoxazole;2-[3,6,8-tris(1,3-benzoxazol-2-yl)pyren-1-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[3,8-di(quinolin-2-yl)pyren-1-yl]-1,3-benzoxazole;2-pyren-1-yl-1,3-benzothiazole;2-(6-pyridin-2-ylpyren-1-yl)-1,3-benzoxazole;2-[3,6,8-tris(1,3-benzoxazol-2-yl)pyren-1-yl]-1,3-benzoxazole
• PubChem CID: 162009747
• Molecular Formula: C136H74N10O6S
• Molecular Weight: 1976.22 g/mol
• Exact Mass: 1974.55
• IUPAC Name: 2-[3,8-di(quinolin-2-yl)pyren-1-yl]-1,3-benzoxazole;2-pyren-1-yl-1,3-benzothiazole;2-(6-pyridin-2-ylpyren-1-yl)-1,3-benzoxazole;2-[3,6,8-tris(1,3-benzoxazol-2-yl)pyren-1-yl]-1,3-benzoxazole
• SMILES: c1cc2ccc3ccc(-c4nc5ccccc5s4)c4ccc(c1)c2c34.c1ccc(-c2ccc3ccc4c(-c5nc6ccccc6o5)ccc5ccc2c3c54)nc1.c1ccc2nc(-c3ccc4ccc5c(-c6ccc7ccccc7n6)cc(-c6nc7ccccc7o6)c6ccc3c4c56)ccc2c1.c1ccc2oc(-c3cc(-c4nc5ccccc5o4)c4ccc5c(-c6nc7ccccc7o6)cc(-c6nc7ccccc7o6)c6ccc3c4c65)nc2c1
• InChI: InChI=1S/C44H22N4O4.C41H23N3O.C28H16N2O.C23H13NS/c1-5-13-35-31(9-1)45-41(49-35)27-21-28(42-46-32-10-2-6-14-36(32)50-42)24-19-20-26-30(44-48-34-12-4-8-16-38(34)52-44)22-29(25-18-17-23(27)39(24)40(25)26)43-47-33-11-3-7-15-37(33)51-43;1-3-9-33-24(7-1)15-21-35(42-33)27-17-13-26-14-18-29-31(36-22-16-25-8-2-4-10-34(25)43-36)23-32(30-20-19-28(27)39(26)40(29)30)41-44-37-11-5-6-12-38(37)45-41;1-2-7-25-24(6-1)30-28(31-25)22-15-11-18-9-13-20-19(23-5-3-4-16-29-23)12-8-17-10-14-21(22)27(18)26(17)20;1-2-7-20-19(6-1)24-23(25-20)18-13-11-16-9-8-14-4-3-5-15-10-12-17(18)22(16)21(14)15/h1-22H;1-23H;1-16H;1-13H
• InChIKey: YTHUKUNMIIZXAH-UHFFFAOYSA-N
• XLogP: 36.95
• TPSA: 207.74 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1976.22
LogP ≤ 5	36.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,8-di(quinolin-2-yl)pyren-1-yl]-1,3-benzoxazole;2-pyren-1-yl-1,3-benzothiazole;2-(6-pyridin-2-ylpyren-1-yl)-1,3-benzoxazole;2-[3,6,8-tris(1,3-benzoxazol-2-yl)pyren-1-yl]-1,3-benzoxazole?

The IUPAC name of 2-[3,8-di(quinolin-2-yl)pyren-1-yl]-1,3-benzoxazole;2-pyren-1-yl-1,3-benzothiazole;2-(6-pyridin-2-ylpyren-1-yl)-1,3-benzoxazole;2-[3,6,8-tris(1,3-benzoxazol-2-yl)pyren-1-yl]-1,3-benzoxazole (CID 162009747) is 2-[3,8-di(quinolin-2-yl)pyren-1-yl]-1,3-benzoxazole;2-pyren-1-yl-1,3-benzothiazole;2-(6-pyridin-2-ylpyren-1-yl)-1,3-benzoxazole;2-[3,6,8-tris(1,3-benzoxazol-2-yl)pyren-1-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[3,8-di(quinolin-2-yl)pyren-1-yl]-1,3-benzoxazole;2-pyren-1-yl-1,3-benzothiazole;2-(6-pyridin-2-ylpyren-1-yl)-1,3-benzoxazole;2-[3,6,8-tris(1,3-benzoxazol-2-yl)pyren-1-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[3,8-di(quinolin-2-yl)pyren-1-yl]-1,3-benzoxazole;2-pyren-1-yl-1,3-benzothiazole;2-(6-pyridin-2-ylpyren-1-yl)-1,3-benzoxazole;2-[3,6,8-tris(1,3-benzoxazol-2-yl)pyren-1-yl]-1,3-benzoxazole is c1cc2ccc3ccc(-c4nc5ccccc5s4)c4ccc(c1)c2c34.c1ccc(-c2ccc3ccc4c(-c5nc6ccccc6o5)ccc5ccc2c3c54)nc1.c1ccc2nc(-c3ccc4ccc5c(-c6ccc7ccccc7n6)cc(-c6nc7ccccc7o6)c6ccc3c4c56)ccc2c1.c1ccc2oc(-c3cc(-c4nc5ccccc5o4)c4ccc5c(-c6nc7ccccc7o6)cc(-c6nc7ccccc7o6)c6ccc3c4c65)nc2c1.

What is the InChIKey of 2-[3,8-di(quinolin-2-yl)pyren-1-yl]-1,3-benzoxazole;2-pyren-1-yl-1,3-benzothiazole;2-(6-pyridin-2-ylpyren-1-yl)-1,3-benzoxazole;2-[3,6,8-tris(1,3-benzoxazol-2-yl)pyren-1-yl]-1,3-benzoxazole?

The InChIKey is YTHUKUNMIIZXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22N4O4.C41H23N3O.C28H16N2O.C23H13NS/c1-5-13-35-31(9-1)45-41(49-35)27-21-28(42-46-32-10-2-6-14-36(32)50-42)24-19-20-26-30(44-48-34-12-4-8-16-38(34)52-44)22-29(25-18-17-23(27)39(24)40(25)26)43-47-33-11-3-7-15-37(33)51-43;1-3-9-33-24(7-1)15-21-35(42-33)27-17-13-26-14-18-29-31(36-22-16-25-8-2-4-10-34(25)43-36)23-32(30-20-19-28(27)39(26)40(29)30)41-44-37-11-5-6-12-38(37)45-41;1-2-7-25-24(6-1)30-28(31-25)22-15-11-18-9-13-20-19(23-5-3-4-16-29-23)12-8-17-10-14-21(22)27(18)26(17)20;1-2-7-20-19(6-1)24-23(25-20)18-13-11-16-9-8-14-4-3-5-15-10-12-17(18)22(16)21(14)15/h1-22H;1-23H;1-16H;1-13H.

What are the key properties of 2-[3,8-di(quinolin-2-yl)pyren-1-yl]-1,3-benzoxazole;2-pyren-1-yl-1,3-benzothiazole;2-(6-pyridin-2-ylpyren-1-yl)-1,3-benzoxazole;2-[3,6,8-tris(1,3-benzoxazol-2-yl)pyren-1-yl]-1,3-benzoxazole?

2-[3,8-di(quinolin-2-yl)pyren-1-yl]-1,3-benzoxazole;2-pyren-1-yl-1,3-benzothiazole;2-(6-pyridin-2-ylpyren-1-yl)-1,3-benzoxazole;2-[3,6,8-tris(1,3-benzoxazol-2-yl)pyren-1-yl]-1,3-benzoxazole has a molecular weight of 1976.22 g/mol, XLogP of 36.95, 10 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,8-di(quinolin-2-yl)pyren-1-yl]-1,3-benzoxazole;2-pyren-1-yl-1,3-benzothiazole;2-(6-pyridin-2-ylpyren-1-yl)-1,3-benzoxazole;2-[3,6,8-tris(1,3-benzoxazol-2-yl)pyren-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 162009747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).