4,6-diphenylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]

C29H22NO2S+ — CID 58113603

IUPAC4,6-diphenylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]
SMILESc1ccc(C2CC(c3ccccc3)OC3(O2)c2c(sc4ccccc24)-c2cccc[n+]23)cc1
InChIInChI=1S/C29H22NO2S/c1-3-11-20(12-4-1)24-19-25(21-13-5-2-6-14-21)32-29(31-24)27-22-15-7-8-17-26(22)33-28(27)23-16-9-10-18-30(23)29/h1-18,24-25H,19H2/q+1
InChIKeyNUPYOSUVDHEFCH-UHFFFAOYSA-N
MW448.57 g/mol
LogP6.75
Rot. Bonds2

About 4,6-diphenylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]

4,6-diphenylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium] (PubChem CID 58113603) has the molecular formula C29H22NO2S+ and a molecular weight of 448.57 g/mol. Its IUPAC name is 4,6-diphenylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium].

Molecular Properties

Compound Name4,6-diphenylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]
PubChem CID58113603
Molecular FormulaC29H22NO2S+
Molecular Weight448.57 g/mol
Exact Mass448.14
IUPAC Name4,6-diphenylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]
SMILESc1ccc(C2CC(c3ccccc3)OC3(O2)c2c(sc4ccccc24)-c2cccc[n+]23)cc1
InChIInChI=1S/C29H22NO2S/c1-3-11-20(12-4-1)24-19-25(21-13-5-2-6-14-21)32-29(31-24)27-22-15-7-8-17-26(22)33-28(27)23-16-9-10-18-30(23)29/h1-18,24-25H,19H2/q+1
InChIKeyNUPYOSUVDHEFCH-UHFFFAOYSA-N
XLogP6.75
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,6-diphenylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium] with MolForge

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Related Compounds

5-Methyl-2-(7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]-2'-yl)pyridine
CID 134843515
2-(Benzo[b]thiophen-2-yl)-4-(((4-vinylbenzyl)oxy)methyl)pyridine
CID 176456651
4,6-Dimethylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]
CID 58113523
4,6-Dimethylspiro[1,3-dioxane-2,4'-thieno[2,3-a]indolizin-5-ium]
CID 58113594
1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-N,N-dimethyl-3-pyridin-2-ylpentan-3-amine
CID 69428032
2-(1-benzothiophen-7-yl)-4-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pyridine
CID 89906017
2-Benzo[b]thien-7-yl-4-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pyridine
CID 89906832
2-(1-Benzothiophen-7-yl)-4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)pyridine
CID 89907717
2-(1-benzothiophen-7-yl)-4-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pyridine
CID 89907777
2-[2-(2-Phenylmethoxyethyl)-1-benzothiophen-3-yl]pyridine
CID 91562345
6-[4-(11H-[1]benzothiolo[2,3-a]indolizin-10-ium-11-yloxy)pentan-2-yloxy]-6,7-dihydro-[1]benzothiolo[2,3-a]quinolizin-5-ium
CID 123281644
4-[1-(2-Methoxypropan-2-yloxy)ethyl]-2-(2-methyl-1-benzothiophen-7-yl)pyridine
CID 123503791

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]?
The IUPAC name of 4,6-diphenylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium] (CID 58113603) is 4,6-diphenylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium].
What is the SMILES notation for 4,6-diphenylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]?
The canonical SMILES for 4,6-diphenylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium] is c1ccc(C2CC(c3ccccc3)OC3(O2)c2c(sc4ccccc24)-c2cccc[n+]23)cc1.
What is the InChIKey of 4,6-diphenylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]?
The InChIKey is NUPYOSUVDHEFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22NO2S/c1-3-11-20(12-4-1)24-19-25(21-13-5-2-6-14-21)32-29(31-24)27-22-15-7-8-17-26(22)33-28(27)23-16-9-10-18-30(23)29/h1-18,24-25H,19H2/q+1.
What are the key properties of 4,6-diphenylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]?
4,6-diphenylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium] has a molecular weight of 448.57 g/mol, XLogP of 6.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium] is sourced from PubChem (CID 58113603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).