10-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole

C33H23N4OS+ — CID 140954632

IUPAC10-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole
SMILESC[n+]1ccn(-c2cccc(Oc3ccc4c5ccc6sc7ccccc7c6c5n(-c5ccccn5)c4c3)c2)c1
InChIInChI=1S/C33H23N4OS/c1-35-17-18-36(21-35)22-7-6-8-23(19-22)38-24-12-13-25-26-14-15-30-32(27-9-2-3-10-29(27)39-30)33(26)37(28(25)20-24)31-11-4-5-16-34-31/h2-21H,1H3/q+1
InChIKeyOCFMVBUBVYPZQF-UHFFFAOYSA-N
MW523.64 g/mol
LogP7.95
Rot. Bonds4

About 10-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole

10-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole (PubChem CID 140954632) has the molecular formula C33H23N4OS+ and a molecular weight of 523.64 g/mol. Its IUPAC name is 10-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name10-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole
PubChem CID140954632
Molecular FormulaC33H23N4OS+
Molecular Weight523.64 g/mol
Exact Mass523.16
IUPAC Name10-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole
SMILESC[n+]1ccn(-c2cccc(Oc3ccc4c5ccc6sc7ccccc7c6c5n(-c5ccccn5)c4c3)c2)c1
InChIInChI=1S/C33H23N4OS/c1-35-17-18-36(21-35)22-7-6-8-23(19-22)38-24-12-13-25-26-14-15-30-32(27-9-2-3-10-29(27)39-30)33(26)37(28(25)20-24)31-11-4-5-16-34-31/h2-21H,1H3/q+1
InChIKeyOCFMVBUBVYPZQF-UHFFFAOYSA-N
XLogP7.95
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 10-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole (CID 140954632) is 10-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 10-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 10-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole is C[n+]1ccn(-c2cccc(Oc3ccc4c5ccc6sc7ccccc7c6c5n(-c5ccccn5)c4c3)c2)c1.
What is the InChIKey of 10-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is OCFMVBUBVYPZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N4OS/c1-35-17-18-36(21-35)22-7-6-8-23(19-22)38-24-12-13-25-26-14-15-30-32(27-9-2-3-10-29(27)39-30)33(26)37(28(25)20-24)31-11-4-5-16-34-31/h2-21H,1H3/q+1.
What are the key properties of 10-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole?
10-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 523.64 g/mol, XLogP of 7.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 140954632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).