5',11'-bis(5-methylthiophen-2-yl)-4,6-diphenylspiro[4H-1,3-dioxine-2,8'-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]

C36H28N2O2S2+2 — CID 91112993

IUPAC5',11'-bis(5-methylthiophen-2-yl)-4,6-diphenylspiro[4H-1,3-dioxine-2,8'-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]
SMILESCc1ccc(-c2ccc3[n+](c2)C2(OC(c4ccccc4)=CC(c4ccccc4)O2)[n+]2cc(-c4ccc(C)s4)ccc2-3)s1
InChIInChI=1S/C36H28N2O2S2/c1-24-13-19-34(41-24)28-15-17-30-31-18-16-29(35-20-14-25(2)42-35)23-38(31)36(37(30)22-28)39-32(26-9-5-3-6-10-26)21-33(40-36)27-11-7-4-8-12-27/h3-23,32H,1-2H3/q+2
InChIKeyVMPITDPWGQXFGX-UHFFFAOYSA-N
MW584.77 g/mol
LogP8.26
Rot. Bonds4

About 5',11'-bis(5-methylthiophen-2-yl)-4,6-diphenylspiro[4H-1,3-dioxine-2,8'-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]

5',11'-bis(5-methylthiophen-2-yl)-4,6-diphenylspiro[4H-1,3-dioxine-2,8'-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene] (PubChem CID 91112993) has the molecular formula C36H28N2O2S2+2 and a molecular weight of 584.77 g/mol. Its IUPAC name is 5',11'-bis(5-methylthiophen-2-yl)-4,6-diphenylspiro[4H-1,3-dioxine-2,8'-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene].

Molecular Properties

Compound Name5',11'-bis(5-methylthiophen-2-yl)-4,6-diphenylspiro[4H-1,3-dioxine-2,8'-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]
PubChem CID91112993
Molecular FormulaC36H28N2O2S2+2
Molecular Weight584.77 g/mol
Exact Mass584.16
IUPAC Name5',11'-bis(5-methylthiophen-2-yl)-4,6-diphenylspiro[4H-1,3-dioxine-2,8'-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]
SMILESCc1ccc(-c2ccc3[n+](c2)C2(OC(c4ccccc4)=CC(c4ccccc4)O2)[n+]2cc(-c4ccc(C)s4)ccc2-3)s1
InChIInChI=1S/C36H28N2O2S2/c1-24-13-19-34(41-24)28-15-17-30-31-18-16-29(35-20-14-25(2)42-35)23-38(31)36(37(30)22-28)39-32(26-9-5-3-6-10-26)21-33(40-36)27-11-7-4-8-12-27/h3-23,32H,1-2H3/q+2
InChIKeyVMPITDPWGQXFGX-UHFFFAOYSA-N
XLogP8.26
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.77
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5',11'-bis(5-methylthiophen-2-yl)-4,6-diphenylspiro[4H-1,3-dioxine-2,8'-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene] with MolForge

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Related Compounds

4,6-Dimethylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]
CID 58113523
4,6-Diphenylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]
CID 58113603
3,10-bis(5-methylthiophen-2-yl)-4',6'-diphenylspiro[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-15,2'-4H-1,3-dioxine];5',11'-bis(5-methylthiophen-2-yl)-4,6-diphenylspiro[4H-1,3-dioxine-2,8'-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]
CID 91112992
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
3,10-bis(5-methylthiophen-2-yl)-4',6'-diphenylspiro[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-15,2'-4H-1,3-dioxine]
CID 91112994

Frequently Asked Questions

What is the IUPAC name of 5',11'-bis(5-methylthiophen-2-yl)-4,6-diphenylspiro[4H-1,3-dioxine-2,8'-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]?
The IUPAC name of 5',11'-bis(5-methylthiophen-2-yl)-4,6-diphenylspiro[4H-1,3-dioxine-2,8'-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene] (CID 91112993) is 5',11'-bis(5-methylthiophen-2-yl)-4,6-diphenylspiro[4H-1,3-dioxine-2,8'-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene].
What is the SMILES notation for 5',11'-bis(5-methylthiophen-2-yl)-4,6-diphenylspiro[4H-1,3-dioxine-2,8'-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]?
The canonical SMILES for 5',11'-bis(5-methylthiophen-2-yl)-4,6-diphenylspiro[4H-1,3-dioxine-2,8'-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene] is Cc1ccc(-c2ccc3[n+](c2)C2(OC(c4ccccc4)=CC(c4ccccc4)O2)[n+]2cc(-c4ccc(C)s4)ccc2-3)s1.
What is the InChIKey of 5',11'-bis(5-methylthiophen-2-yl)-4,6-diphenylspiro[4H-1,3-dioxine-2,8'-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]?
The InChIKey is VMPITDPWGQXFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O2S2/c1-24-13-19-34(41-24)28-15-17-30-31-18-16-29(35-20-14-25(2)42-35)23-38(31)36(37(30)22-28)39-32(26-9-5-3-6-10-26)21-33(40-36)27-11-7-4-8-12-27/h3-23,32H,1-2H3/q+2.
What are the key properties of 5',11'-bis(5-methylthiophen-2-yl)-4,6-diphenylspiro[4H-1,3-dioxine-2,8'-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]?
5',11'-bis(5-methylthiophen-2-yl)-4,6-diphenylspiro[4H-1,3-dioxine-2,8'-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene] has a molecular weight of 584.77 g/mol, XLogP of 8.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5',11'-bis(5-methylthiophen-2-yl)-4,6-diphenylspiro[4H-1,3-dioxine-2,8'-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene] is sourced from PubChem (CID 91112993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).