2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole

C40H40N2OS — CID 58028223

IUPAC2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole
SMILESCc1cc2nc(-c3ccc4c(C(C)(C)C)c5cc(-c6nc7cc(C)c(C)cc7s6)ccc5c(C(C)(C)C)c4c3)oc2cc1C
InChIInChI=1S/C40H40N2OS/c1-21-15-31-33(17-23(21)3)43-37(41-31)25-11-13-27-29(19-25)35(39(5,6)7)28-14-12-26(20-30(28)36(27)40(8,9)10)38-42-32-16-22(2)24(4)18-34(32)44-38/h11-20H,1-10H3
InChIKeyLPFBPPRJXUACTC-UHFFFAOYSA-N
MW596.84 g/mol
LogP11.91
Rot. Bonds2

About 2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole

2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole (PubChem CID 58028223) has the molecular formula C40H40N2OS and a molecular weight of 596.84 g/mol. Its IUPAC name is 2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole
PubChem CID58028223
Molecular FormulaC40H40N2OS
Molecular Weight596.84 g/mol
Exact Mass596.29
IUPAC Name2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole
SMILESCc1cc2nc(-c3ccc4c(C(C)(C)C)c5cc(-c6nc7cc(C)c(C)cc7s6)ccc5c(C(C)(C)C)c4c3)oc2cc1C
InChIInChI=1S/C40H40N2OS/c1-21-15-31-33(17-23(21)3)43-37(41-31)25-11-13-27-29(19-25)35(39(5,6)7)28-14-12-26(20-30(28)36(27)40(8,9)10)38-42-32-16-22(2)24(4)18-34(32)44-38/h11-20H,1-10H3
InChIKeyLPFBPPRJXUACTC-UHFFFAOYSA-N
XLogP11.91
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.84
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole?
The IUPAC name of 2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole (CID 58028223) is 2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole.
What is the SMILES notation for 2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole?
The canonical SMILES for 2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole is Cc1cc2nc(-c3ccc4c(C(C)(C)C)c5cc(-c6nc7cc(C)c(C)cc7s6)ccc5c(C(C)(C)C)c4c3)oc2cc1C.
What is the InChIKey of 2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole?
The InChIKey is LPFBPPRJXUACTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N2OS/c1-21-15-31-33(17-23(21)3)43-37(41-31)25-11-13-27-29(19-25)35(39(5,6)7)28-14-12-26(20-30(28)36(27)40(8,9)10)38-42-32-16-22(2)24(4)18-34(32)44-38/h11-20H,1-10H3.
What are the key properties of 2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole?
2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole has a molecular weight of 596.84 g/mol, XLogP of 11.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole is sourced from PubChem (CID 58028223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).