7,11-dithiophen-2-yl-[1,3]dioxolo[4,5-j]phenanthridine

C22H13NO2S2 — CID 102109911

IUPAC7,11-dithiophen-2-yl-[1,3]dioxolo[4,5-j]phenanthridine
SMILESc1csc(-c2c3c(c(-c4cccs4)c4c2cnc2ccccc24)OCO3)c1
InChIInChI=1S/C22H13NO2S2/c1-2-6-15-13(5-1)18-14(11-23-15)19(16-7-3-9-26-16)21-22(25-12-24-21)20(18)17-8-4-10-27-17/h1-11H,12H2
InChIKeyNEJURAAKVNIFPA-UHFFFAOYSA-N
MW387.49 g/mol
LogP6.57
Rot. Bonds2

About 7,11-dithiophen-2-yl-[1,3]dioxolo[4,5-j]phenanthridine

7,11-dithiophen-2-yl-[1,3]dioxolo[4,5-j]phenanthridine (PubChem CID 102109911) has the molecular formula C22H13NO2S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 7,11-dithiophen-2-yl-[1,3]dioxolo[4,5-j]phenanthridine.

Molecular Properties

Compound Name7,11-dithiophen-2-yl-[1,3]dioxolo[4,5-j]phenanthridine
PubChem CID102109911
Molecular FormulaC22H13NO2S2
Molecular Weight387.49 g/mol
Exact Mass387.04
IUPAC Name7,11-dithiophen-2-yl-[1,3]dioxolo[4,5-j]phenanthridine
SMILESc1csc(-c2c3c(c(-c4cccs4)c4c2cnc2ccccc24)OCO3)c1
InChIInChI=1S/C22H13NO2S2/c1-2-6-15-13(5-1)18-14(11-23-15)19(16-7-3-9-26-16)21-22(25-12-24-21)20(18)17-8-4-10-27-17/h1-11H,12H2
InChIKeyNEJURAAKVNIFPA-UHFFFAOYSA-N
XLogP6.57
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.49
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,11-dithiophen-2-yl-[1,3]dioxolo[4,5-j]phenanthridine?
The IUPAC name of 7,11-dithiophen-2-yl-[1,3]dioxolo[4,5-j]phenanthridine (CID 102109911) is 7,11-dithiophen-2-yl-[1,3]dioxolo[4,5-j]phenanthridine.
What is the SMILES notation for 7,11-dithiophen-2-yl-[1,3]dioxolo[4,5-j]phenanthridine?
The canonical SMILES for 7,11-dithiophen-2-yl-[1,3]dioxolo[4,5-j]phenanthridine is c1csc(-c2c3c(c(-c4cccs4)c4c2cnc2ccccc24)OCO3)c1.
What is the InChIKey of 7,11-dithiophen-2-yl-[1,3]dioxolo[4,5-j]phenanthridine?
The InChIKey is NEJURAAKVNIFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO2S2/c1-2-6-15-13(5-1)18-14(11-23-15)19(16-7-3-9-26-16)21-22(25-12-24-21)20(18)17-8-4-10-27-17/h1-11H,12H2.
What are the key properties of 7,11-dithiophen-2-yl-[1,3]dioxolo[4,5-j]phenanthridine?
7,11-dithiophen-2-yl-[1,3]dioxolo[4,5-j]phenanthridine has a molecular weight of 387.49 g/mol, XLogP of 6.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,11-dithiophen-2-yl-[1,3]dioxolo[4,5-j]phenanthridine is sourced from PubChem (CID 102109911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).