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

C58H44N2OS3+2 — CID 90702507

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

2,2'-bis(9,9-dimethylfluoren-2-yl)-2-methylspiro[3H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium] (PubChem CID 90702507) has the molecular formula C58H44N2OS3+2 and a molecular weight of 881.20 g/mol. Its IUPAC name is 2,2'-bis(9,9-dimethylfluoren-2-yl)-2-methylspiro[3H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium].

Molecular Properties

• Compound Name: 2,2'-bis(9,9-dimethylfluoren-2-yl)-2-methylspiro[3H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium]
• PubChem CID: 90702507
• Molecular Formula: C58H44N2OS3+2
• Molecular Weight: 881.20 g/mol
• Exact Mass: 880.26
• IUPAC Name: 2,2'-bis(9,9-dimethylfluoren-2-yl)-2-methylspiro[3H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium]
• SMILES: CC1(c2ccc3c(c2)C(C)(C)c2ccccc2-3)C=C2C(=CC1)OC1(Sc3ccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3-c3sc4ccccc4[n+]31)[n+]1c2sc2ccccc21
• InChI: InChI=1S/C58H44N2OS3/c1-55(2)43-16-8-6-14-37(43)39-25-22-35(31-45(39)55)34-23-27-50-41(30-34)53-59(47-18-10-12-20-51(47)62-53)58(64-50)60-48-19-11-13-21-52(48)63-54(60)42-33-57(5,29-28-49(42)61-58)36-24-26-40-38-15-7-9-17-44(38)56(3,4)46(40)32-36/h6-28,30-33H,29H2,1-5H3/q+2
• InChIKey: MXTQDCJPJQTSSV-UHFFFAOYSA-N
• XLogP: 14.52
• TPSA: 16.99 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.20
LogP ≤ 5	14.52
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)-2-methylspiro[3H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium]?

The IUPAC name of 2,2'-bis(9,9-dimethylfluoren-2-yl)-2-methylspiro[3H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium] (CID 90702507) is 2,2'-bis(9,9-dimethylfluoren-2-yl)-2-methylspiro[3H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium].

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

The canonical SMILES for 2,2'-bis(9,9-dimethylfluoren-2-yl)-2-methylspiro[3H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium] is CC1(c2ccc3c(c2)C(C)(C)c2ccccc2-3)C=C2C(=CC1)OC1(Sc3ccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3-c3sc4ccccc4[n+]31)[n+]1c2sc2ccccc21.

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

The InChIKey is MXTQDCJPJQTSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44N2OS3/c1-55(2)43-16-8-6-14-37(43)39-25-22-35(31-45(39)55)34-23-27-50-41(30-34)53-59(47-18-10-12-20-51(47)62-53)58(64-50)60-48-19-11-13-21-52(48)63-54(60)42-33-57(5,29-28-49(42)61-58)36-24-26-40-38-15-7-9-17-44(38)56(3,4)46(40)32-36/h6-28,30-33H,29H2,1-5H3/q+2.

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

2,2'-bis(9,9-dimethylfluoren-2-yl)-2-methylspiro[3H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium] has a molecular weight of 881.20 g/mol, XLogP of 14.52, 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)-2-methylspiro[3H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium] is sourced from PubChem (CID 90702507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).