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]

C74H56N4O4S4+4 — CID 91112992

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];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]
SMILESCc1ccc(-c2cc3ccc4cc(-c5ccc(C)s5)c[n+]5c4c3[n+](c2)C52OC(c3ccccc3)=CC(c3ccccc3)O2)s1.Cc1ccc(-c2ccc3[n+](c2)C2(OC(c4ccccc4)=CC(c4ccccc4)O2)[n+]2cc(-c4ccc(C)s4)ccc2-3)s1
InChIInChI=1S/C38H28N2O2S2.C36H28N2O2S2/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;1-24-13-19-34(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;3-23,32H,1-2H3/q2*+2
InChIKeySRHPGECIDNZSAN-UHFFFAOYSA-N
MW1193.55 g/mol
LogP17.16
Rot. Bonds8

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];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]

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] (PubChem CID 91112992) has the molecular formula C74H56N4O4S4+4 and a molecular weight of 1193.55 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];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 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];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 CID91112992
Molecular FormulaC74H56N4O4S4+4
Molecular Weight1193.55 g/mol
Exact Mass1192.32
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];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]
SMILESCc1ccc(-c2cc3ccc4cc(-c5ccc(C)s5)c[n+]5c4c3[n+](c2)C52OC(c3ccccc3)=CC(c3ccccc3)O2)s1.Cc1ccc(-c2ccc3[n+](c2)C2(OC(c4ccccc4)=CC(c4ccccc4)O2)[n+]2cc(-c4ccc(C)s4)ccc2-3)s1
InChIInChI=1S/C38H28N2O2S2.C36H28N2O2S2/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;1-24-13-19-34(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;3-23,32H,1-2H3/q2*+2
InChIKeySRHPGECIDNZSAN-UHFFFAOYSA-N
XLogP17.16
TPSA52.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001193.55
LogP ≤ 517.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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];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

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
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 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]?
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];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) 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];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 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]?
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];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(-c2cc3ccc4cc(-c5ccc(C)s5)c[n+]5c4c3[n+](c2)C52OC(c3ccccc3)=CC(c3ccccc3)O2)s1.Cc1ccc(-c2ccc3[n+](c2)C2(OC(c4ccccc4)=CC(c4ccccc4)O2)[n+]2cc(-c4ccc(C)s4)ccc2-3)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];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 SRHPGECIDNZSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2O2S2.C36H28N2O2S2/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;1-24-13-19-34(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;3-23,32H,1-2H3/q2*+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];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]?
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] has a molecular weight of 1193.55 g/mol, XLogP of 17.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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];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 91112992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).