2,2,5,7,7-pentamethyl-6-[5-(2,2,5,7,7-pentamethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)penta-2,4-dienylidene]-[1,3]dioxolo[4,5-f]indole

C33H39N2O4+ — CID 59043276

About 2,2,5,7,7-pentamethyl-6-[5-(2,2,5,7,7-pentamethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)penta-2,4-dienylidene]-[1,3]dioxolo[4,5-f]indole

2,2,5,7,7-pentamethyl-6-[5-(2,2,5,7,7-pentamethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)penta-2,4-dienylidene]-[1,3]dioxolo[4,5-f]indole (PubChem CID 59043276) has the molecular formula C33H39N2O4+ and a molecular weight of 527.69 g/mol. Its IUPAC name is 2,2,5,7,7-pentamethyl-6-[5-(2,2,5,7,7-pentamethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)penta-2,4-dienylidene]-[1,3]dioxolo[4,5-f]indole.

Molecular Properties

• Compound Name: 2,2,5,7,7-pentamethyl-6-[5-(2,2,5,7,7-pentamethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)penta-2,4-dienylidene]-[1,3]dioxolo[4,5-f]indole
• PubChem CID: 59043276
• Molecular Formula: C33H39N2O4+
• Molecular Weight: 527.69 g/mol
• Exact Mass: 527.29
• IUPAC Name: 2,2,5,7,7-pentamethyl-6-[5-(2,2,5,7,7-pentamethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)penta-2,4-dienylidene]-[1,3]dioxolo[4,5-f]indole
• SMILES: CN1C(=CC=CC=CC2=[N+](C)c3cc4c(cc3C2(C)C)OC(C)(C)O4)C(C)(C)c2cc3c(cc21)OC(C)(C)O3
• InChI: InChI=1S/C33H39N2O4/c1-30(2)20-16-24-26(38-32(5,6)36-24)18-22(20)34(9)28(30)14-12-11-13-15-29-31(3,4)21-17-25-27(19-23(21)35(29)10)39-33(7,8)37-25/h11-19H,1-10H3/q+1
• InChIKey: PUFBBWHRWDWHEP-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 43.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.69
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,5,7,7-pentamethyl-6-[5-(2,2,5,7,7-pentamethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)penta-2,4-dienylidene]-[1,3]dioxolo[4,5-f]indole?

The IUPAC name of 2,2,5,7,7-pentamethyl-6-[5-(2,2,5,7,7-pentamethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)penta-2,4-dienylidene]-[1,3]dioxolo[4,5-f]indole (CID 59043276) is 2,2,5,7,7-pentamethyl-6-[5-(2,2,5,7,7-pentamethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)penta-2,4-dienylidene]-[1,3]dioxolo[4,5-f]indole.

What is the SMILES notation for 2,2,5,7,7-pentamethyl-6-[5-(2,2,5,7,7-pentamethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)penta-2,4-dienylidene]-[1,3]dioxolo[4,5-f]indole?

The canonical SMILES for 2,2,5,7,7-pentamethyl-6-[5-(2,2,5,7,7-pentamethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)penta-2,4-dienylidene]-[1,3]dioxolo[4,5-f]indole is CN1C(=CC=CC=CC2=[N+](C)c3cc4c(cc3C2(C)C)OC(C)(C)O4)C(C)(C)c2cc3c(cc21)OC(C)(C)O3.

What is the InChIKey of 2,2,5,7,7-pentamethyl-6-[5-(2,2,5,7,7-pentamethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)penta-2,4-dienylidene]-[1,3]dioxolo[4,5-f]indole?

The InChIKey is PUFBBWHRWDWHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N2O4/c1-30(2)20-16-24-26(38-32(5,6)36-24)18-22(20)34(9)28(30)14-12-11-13-15-29-31(3,4)21-17-25-27(19-23(21)35(29)10)39-33(7,8)37-25/h11-19H,1-10H3/q+1.

What are the key properties of 2,2,5,7,7-pentamethyl-6-[5-(2,2,5,7,7-pentamethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)penta-2,4-dienylidene]-[1,3]dioxolo[4,5-f]indole?

2,2,5,7,7-pentamethyl-6-[5-(2,2,5,7,7-pentamethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)penta-2,4-dienylidene]-[1,3]dioxolo[4,5-f]indole has a molecular weight of 527.69 g/mol, XLogP of 7.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,5,7,7-pentamethyl-6-[5-(2,2,5,7,7-pentamethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)penta-2,4-dienylidene]-[1,3]dioxolo[4,5-f]indole is sourced from PubChem (CID 59043276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).