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

C32H24N2OS — CID 58028255

IUPAC2-[9,10-dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-6-methyl-1,3-benzoxazole
SMILESCc1ccc2nc(-c3ccc4c(C)c5cc(-c6nc7ccc(C)cc7s6)ccc5c(C)c4c3)oc2c1
InChIInChI=1S/C32H24N2OS/c1-17-5-11-27-29(13-17)35-31(33-27)21-7-9-23-20(4)26-16-22(8-10-24(26)19(3)25(23)15-21)32-34-28-12-6-18(2)14-30(28)36-32/h5-16H,1-4H3
InChIKeyKELDKROPDJFIRQ-UHFFFAOYSA-N
MW484.62 g/mol
LogP9.31
Rot. Bonds2

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

2-[9,10-dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-6-methyl-1,3-benzoxazole (PubChem CID 58028255) has the molecular formula C32H24N2OS and a molecular weight of 484.62 g/mol. Its IUPAC name is 2-[9,10-dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-6-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[9,10-dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-6-methyl-1,3-benzoxazole
PubChem CID58028255
Molecular FormulaC32H24N2OS
Molecular Weight484.62 g/mol
Exact Mass484.16
IUPAC Name2-[9,10-dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-6-methyl-1,3-benzoxazole
SMILESCc1ccc2nc(-c3ccc4c(C)c5cc(-c6nc7ccc(C)cc7s6)ccc5c(C)c4c3)oc2c1
InChIInChI=1S/C32H24N2OS/c1-17-5-11-27-29(13-17)35-31(33-27)21-7-9-23-20(4)26-16-22(8-10-24(26)19(3)25(23)15-21)32-34-28-12-6-18(2)14-30(28)36-32/h5-16H,1-4H3
InChIKeyKELDKROPDJFIRQ-UHFFFAOYSA-N
XLogP9.31
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[9,10-dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-6-methyl-1,3-benzoxazole?
The IUPAC name of 2-[9,10-dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-6-methyl-1,3-benzoxazole (CID 58028255) is 2-[9,10-dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-6-methyl-1,3-benzoxazole.
What is the SMILES notation for 2-[9,10-dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-6-methyl-1,3-benzoxazole?
The canonical SMILES for 2-[9,10-dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-6-methyl-1,3-benzoxazole is Cc1ccc2nc(-c3ccc4c(C)c5cc(-c6nc7ccc(C)cc7s6)ccc5c(C)c4c3)oc2c1.
What is the InChIKey of 2-[9,10-dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-6-methyl-1,3-benzoxazole?
The InChIKey is KELDKROPDJFIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2OS/c1-17-5-11-27-29(13-17)35-31(33-27)21-7-9-23-20(4)26-16-22(8-10-24(26)19(3)25(23)15-21)32-34-28-12-6-18(2)14-30(28)36-32/h5-16H,1-4H3.
What are the key properties of 2-[9,10-dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-6-methyl-1,3-benzoxazole?
2-[9,10-dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-6-methyl-1,3-benzoxazole has a molecular weight of 484.62 g/mol, XLogP of 9.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,10-dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-6-methyl-1,3-benzoxazole is sourced from PubChem (CID 58028255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).