2,6-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzoxazole

C50H38N4OS — CID 126731309

IUPAC2,6-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzoxazole
SMILESCC1(C)c2ccccc2N(c2ccc(-c3nc4cc5sc(-c6ccc(N7c8ccccc8C(C)(C)c8ccccc87)cc6)nc5cc4o3)cc2)c2ccccc21
InChIInChI=1S/C50H38N4OS/c1-49(2)35-13-5-9-17-41(35)53(42-18-10-6-14-36(42)49)33-25-21-31(22-26-33)47-51-39-30-46-40(29-45(39)55-47)52-48(56-46)32-23-27-34(28-24-32)54-43-19-11-7-15-37(43)50(3,4)38-16-8-12-20-44(38)54/h5-30H,1-4H3
InChIKeyMYGORHOJHJGQFV-UHFFFAOYSA-N
MW742.95 g/mol
LogP13.99
Rot. Bonds4

About 2,6-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzoxazole

2,6-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzoxazole (PubChem CID 126731309) has the molecular formula C50H38N4OS and a molecular weight of 742.95 g/mol. Its IUPAC name is 2,6-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzoxazole.

Molecular Properties

Compound Name2,6-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzoxazole
PubChem CID126731309
Molecular FormulaC50H38N4OS
Molecular Weight742.95 g/mol
Exact Mass742.28
IUPAC Name2,6-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzoxazole
SMILESCC1(C)c2ccccc2N(c2ccc(-c3nc4cc5sc(-c6ccc(N7c8ccccc8C(C)(C)c8ccccc87)cc6)nc5cc4o3)cc2)c2ccccc21
InChIInChI=1S/C50H38N4OS/c1-49(2)35-13-5-9-17-41(35)53(42-18-10-6-14-36(42)49)33-25-21-31(22-26-33)47-51-39-30-46-40(29-45(39)55-47)52-48(56-46)32-23-27-34(28-24-32)54-43-19-11-7-15-37(43)50(3,4)38-16-8-12-20-44(38)54/h5-30H,1-4H3
InChIKeyMYGORHOJHJGQFV-UHFFFAOYSA-N
XLogP13.99
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.95
LogP ≤ 513.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzoxazole?
The IUPAC name of 2,6-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzoxazole (CID 126731309) is 2,6-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzoxazole.
What is the SMILES notation for 2,6-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzoxazole?
The canonical SMILES for 2,6-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzoxazole is CC1(C)c2ccccc2N(c2ccc(-c3nc4cc5sc(-c6ccc(N7c8ccccc8C(C)(C)c8ccccc87)cc6)nc5cc4o3)cc2)c2ccccc21.
What is the InChIKey of 2,6-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzoxazole?
The InChIKey is MYGORHOJHJGQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N4OS/c1-49(2)35-13-5-9-17-41(35)53(42-18-10-6-14-36(42)49)33-25-21-31(22-26-33)47-51-39-30-46-40(29-45(39)55-47)52-48(56-46)32-23-27-34(28-24-32)54-43-19-11-7-15-37(43)50(3,4)38-16-8-12-20-44(38)54/h5-30H,1-4H3.
What are the key properties of 2,6-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzoxazole?
2,6-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzoxazole has a molecular weight of 742.95 g/mol, XLogP of 13.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzoxazole is sourced from PubChem (CID 126731309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).