2,2'-bis(9,9-dimethylfluoren-2-yl)-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]

C57H40N2O2S2+2 — CID 91449806

About 2,2'-bis(9,9-dimethylfluoren-2-yl)-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]

2,2'-bis(9,9-dimethylfluoren-2-yl)-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] (PubChem CID 91449806) has the molecular formula C57H40N2O2S2+2 and a molecular weight of 849.09 g/mol. Its IUPAC name is 2,2'-bis(9,9-dimethylfluoren-2-yl)-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium].

Molecular Properties

• Compound Name: 2,2'-bis(9,9-dimethylfluoren-2-yl)-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
• PubChem CID: 91449806
• Molecular Formula: C57H40N2O2S2+2
• Molecular Weight: 849.09 g/mol
• Exact Mass: 848.25
• IUPAC Name: 2,2'-bis(9,9-dimethylfluoren-2-yl)-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)-c3sc5ccccc5[n+]3C3(O4)Oc4ccc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4-c4sc5ccccc5[n+]43)cc21
• InChI: InChI=1S/C57H40N2O2S2/c1-55(2)43-15-7-5-13-37(43)39-25-21-35(31-45(39)55)33-23-27-49-41(29-33)53-58(47-17-9-11-19-51(47)62-53)57(60-49)59-48-18-10-12-20-52(48)63-54(59)42-30-34(24-28-50(42)61-57)36-22-26-40-38-14-6-8-16-44(38)56(3,4)46(40)32-36/h5-32H,1-4H3/q+2
• InChIKey: LTHJLUAPHWMNEA-UHFFFAOYSA-N
• XLogP: 13.87
• TPSA: 26.22 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.09
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2'-bis(9,9-dimethylfluoren-2-yl)-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?

The IUPAC name of 2,2'-bis(9,9-dimethylfluoren-2-yl)-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] (CID 91449806) is 2,2'-bis(9,9-dimethylfluoren-2-yl)-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium].

What is the SMILES notation for 2,2'-bis(9,9-dimethylfluoren-2-yl)-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?

The canonical SMILES for 2,2'-bis(9,9-dimethylfluoren-2-yl)-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] is CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)-c3sc5ccccc5[n+]3C3(O4)Oc4ccc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4-c4sc5ccccc5[n+]43)cc21.

What is the InChIKey of 2,2'-bis(9,9-dimethylfluoren-2-yl)-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?

The InChIKey is LTHJLUAPHWMNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N2O2S2/c1-55(2)43-15-7-5-13-37(43)39-25-21-35(31-45(39)55)33-23-27-49-41(29-33)53-58(47-17-9-11-19-51(47)62-53)57(60-49)59-48-18-10-12-20-52(48)63-54(59)42-30-34(24-28-50(42)61-57)36-22-26-40-38-14-6-8-16-44(38)56(3,4)46(40)32-36/h5-32H,1-4H3/q+2.

What are the key properties of 2,2'-bis(9,9-dimethylfluoren-2-yl)-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?

2,2'-bis(9,9-dimethylfluoren-2-yl)-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] has a molecular weight of 849.09 g/mol, XLogP of 13.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2'-bis(9,9-dimethylfluoren-2-yl)-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] is sourced from PubChem (CID 91449806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).