6-methoxy-2-[4-[10-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole

C42H28N2O2S2 — CID 22960185

About 6-methoxy-2-[4-[10-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole

6-methoxy-2-[4-[10-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole (PubChem CID 22960185) has the molecular formula C42H28N2O2S2 and a molecular weight of 656.83 g/mol. Its IUPAC name is 6-methoxy-2-[4-[10-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 6-methoxy-2-[4-[10-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
• PubChem CID: 22960185
• Molecular Formula: C42H28N2O2S2
• Molecular Weight: 656.83 g/mol
• Exact Mass: 656.16
• IUPAC Name: 6-methoxy-2-[4-[10-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
• SMILES: COc1ccc2nc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6nc7ccc(OC)cc7s6)cc5)c5ccccc45)cc3)sc2c1
• InChI: InChI=1S/C42H28N2O2S2/c1-45-29-19-21-35-37(23-29)47-41(43-35)27-15-11-25(12-16-27)39-31-7-3-5-9-33(31)40(34-10-6-4-8-32(34)39)26-13-17-28(18-14-26)42-44-36-22-20-30(46-2)24-38(36)48-42/h3-24H,1-2H3
• InChIKey: JACAVKUUIJERME-UHFFFAOYSA-N
• XLogP: 11.90
• TPSA: 44.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.83
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[4-[10-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole?

The IUPAC name of 6-methoxy-2-[4-[10-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole (CID 22960185) is 6-methoxy-2-[4-[10-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole.

What is the SMILES notation for 6-methoxy-2-[4-[10-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole?

The canonical SMILES for 6-methoxy-2-[4-[10-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole is COc1ccc2nc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6nc7ccc(OC)cc7s6)cc5)c5ccccc45)cc3)sc2c1.

What is the InChIKey of 6-methoxy-2-[4-[10-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole?

The InChIKey is JACAVKUUIJERME-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2O2S2/c1-45-29-19-21-35-37(23-29)47-41(43-35)27-15-11-25(12-16-27)39-31-7-3-5-9-33(31)40(34-10-6-4-8-32(34)39)26-13-17-28(18-14-26)42-44-36-22-20-30(46-2)24-38(36)48-42/h3-24H,1-2H3.

What are the key properties of 6-methoxy-2-[4-[10-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole?

6-methoxy-2-[4-[10-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole has a molecular weight of 656.83 g/mol, XLogP of 11.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-2-[4-[10-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 22960185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).