(3Z)-3-[2-[2-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-1-yl]ethylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene

C34H26N2S+2 — CID 174150659

IUPAC(3Z)-3-[2-[2-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-1-yl]ethylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene
SMILESCc1ccc2c(sc3ccccc32)c1-c1cccc[n+]1C/C=C1/C2c3ccccc3-c3cccc[n+]3C12
InChIInChI=1S/C34H26N2S/c1-22-16-17-26-24-11-4-5-15-30(24)37-34(26)31(22)29-14-6-8-19-35(29)21-18-27-32-25-12-3-2-10-23(25)28-13-7-9-20-36(28)33(27)32/h2-20,32-33H,21H2,1H3/q+2/b27-18-
InChIKeyYQJTZEHTABCGMF-IMRQLAEWSA-N
MW494.66 g/mol
LogP7.55
Rot. Bonds3

About (3Z)-3-[2-[2-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-1-yl]ethylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene

(3Z)-3-[2-[2-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-1-yl]ethylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene (PubChem CID 174150659) has the molecular formula C34H26N2S+2 and a molecular weight of 494.66 g/mol. Its IUPAC name is (3Z)-3-[2-[2-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-1-yl]ethylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene.

Molecular Properties

Compound Name(3Z)-3-[2-[2-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-1-yl]ethylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene
PubChem CID174150659
Molecular FormulaC34H26N2S+2
Molecular Weight494.66 g/mol
Exact Mass494.18
IUPAC Name(3Z)-3-[2-[2-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-1-yl]ethylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene
SMILESCc1ccc2c(sc3ccccc32)c1-c1cccc[n+]1C/C=C1/C2c3ccccc3-c3cccc[n+]3C12
InChIInChI=1S/C34H26N2S/c1-22-16-17-26-24-11-4-5-15-30(24)37-34(26)31(22)29-14-6-8-19-35(29)21-18-27-32-25-12-3-2-10-23(25)28-13-7-9-20-36(28)33(27)32/h2-20,32-33H,21H2,1H3/q+2/b27-18-
InChIKeyYQJTZEHTABCGMF-IMRQLAEWSA-N
XLogP7.55
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[2-[2-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-1-yl]ethylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene?
The IUPAC name of (3Z)-3-[2-[2-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-1-yl]ethylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene (CID 174150659) is (3Z)-3-[2-[2-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-1-yl]ethylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene.
What is the SMILES notation for (3Z)-3-[2-[2-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-1-yl]ethylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene?
The canonical SMILES for (3Z)-3-[2-[2-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-1-yl]ethylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene is Cc1ccc2c(sc3ccccc32)c1-c1cccc[n+]1C/C=C1/C2c3ccccc3-c3cccc[n+]3C12.
What is the InChIKey of (3Z)-3-[2-[2-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-1-yl]ethylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene?
The InChIKey is YQJTZEHTABCGMF-IMRQLAEWSA-N. The full InChI is InChI=1S/C34H26N2S/c1-22-16-17-26-24-11-4-5-15-30(24)37-34(26)31(22)29-14-6-8-19-35(29)21-18-27-32-25-12-3-2-10-23(25)28-13-7-9-20-36(28)33(27)32/h2-20,32-33H,21H2,1H3/q+2/b27-18-.
What are the key properties of (3Z)-3-[2-[2-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-1-yl]ethylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene?
(3Z)-3-[2-[2-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-1-yl]ethylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene has a molecular weight of 494.66 g/mol, XLogP of 7.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[2-[2-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-1-yl]ethylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene is sourced from PubChem (CID 174150659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).