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]

C38H28N2O2S2+2 — CID 91112994

IUPAC3,10-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]
SMILESCc1ccc(-c2cc3ccc4cc(-c5ccc(C)s5)c[n+]5c4c3[n+](c2)C52OC(c3ccccc3)=CC(c3ccccc3)O2)s1
InChIInChI=1S/C38H28N2O2S2/c1-24-13-17-34(43-24)30-19-28-15-16-29-20-31(35-18-14-25(2)44-35)23-40-37(29)36(28)39(22-30)38(40)41-32(26-9-5-3-6-10-26)21-33(42-38)27-11-7-4-8-12-27/h3-23,32H,1-2H3/q+2
InChIKeyJJQKOGOGYZKPIV-UHFFFAOYSA-N
MW608.79 g/mol
LogP8.90
Rot. Bonds4

About 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]

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] (PubChem CID 91112994) has the molecular formula C38H28N2O2S2+2 and a molecular weight of 608.79 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name3,10-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]
PubChem CID91112994
Molecular FormulaC38H28N2O2S2+2
Molecular Weight608.79 g/mol
Exact Mass608.16
IUPAC Name3,10-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]
SMILESCc1ccc(-c2cc3ccc4cc(-c5ccc(C)s5)c[n+]5c4c3[n+](c2)C52OC(c3ccccc3)=CC(c3ccccc3)O2)s1
InChIInChI=1S/C38H28N2O2S2/c1-24-13-17-34(43-24)30-19-28-15-16-29-20-31(35-18-14-25(2)44-35)23-40-37(29)36(28)39(22-30)38(40)41-32(26-9-5-3-6-10-26)21-33(42-38)27-11-7-4-8-12-27/h3-23,32H,1-2H3/q+2
InChIKeyJJQKOGOGYZKPIV-UHFFFAOYSA-N
XLogP8.90
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.79
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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] with MolForge

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Related Compounds

2-[3-[2-[6-(1,3-Dioxolan-2-yl)-2-methyl-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline
CID 101334608
4,4',6',9-Tetraphenylspiro[1,12-diazoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-15,2'-1,3-dioxane]
CID 59824653
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
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

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is Cc1ccc(-c2cc3ccc4cc(-c5ccc(C)s5)c[n+]5c4c3[n+](c2)C52OC(c3ccccc3)=CC(c3ccccc3)O2)s1.
What is the InChIKey of 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]?
The InChIKey is JJQKOGOGYZKPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2O2S2/c1-24-13-17-34(43-24)30-19-28-15-16-29-20-31(35-18-14-25(2)44-35)23-40-37(29)36(28)39(22-30)38(40)41-32(26-9-5-3-6-10-26)21-33(42-38)27-11-7-4-8-12-27/h3-23,32H,1-2H3/q+2.
What are the key properties of 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]?
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] has a molecular weight of 608.79 g/mol, XLogP of 8.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 91112994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).