2,3-diphenylspiro[3aH-[1,2,4]triazolo[1,5-a]indole-4,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]

C34H23N4S+ — CID 58261787

IUPAC2,3-diphenylspiro[3aH-[1,2,4]triazolo[1,5-a]indole-4,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]
SMILESc1ccc(C2=NN3c4ccccc4C4(c5c(sc6ccccc56)-c5cccc[n+]54)C3N2c2ccccc2)cc1
InChIInChI=1S/C34H23N4S/c1-3-13-23(14-4-1)32-35-38-27-19-9-8-18-26(27)34(33(38)37(32)24-15-5-2-6-16-24)30-25-17-7-10-21-29(25)39-31(30)28-20-11-12-22-36(28)34/h1-22,33H/q+1
InChIKeyGIJGDACKURRZLB-UHFFFAOYSA-N
MW519.65 g/mol
LogP6.99
Rot. Bonds2

About 2,3-diphenylspiro[3aH-[1,2,4]triazolo[1,5-a]indole-4,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]

2,3-diphenylspiro[3aH-[1,2,4]triazolo[1,5-a]indole-4,11'-[1]benzothiolo[2,3-a]indolizin-10-ium] (PubChem CID 58261787) has the molecular formula C34H23N4S+ and a molecular weight of 519.65 g/mol. Its IUPAC name is 2,3-diphenylspiro[3aH-[1,2,4]triazolo[1,5-a]indole-4,11'-[1]benzothiolo[2,3-a]indolizin-10-ium].

Molecular Properties

Compound Name2,3-diphenylspiro[3aH-[1,2,4]triazolo[1,5-a]indole-4,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]
PubChem CID58261787
Molecular FormulaC34H23N4S+
Molecular Weight519.65 g/mol
Exact Mass519.16
IUPAC Name2,3-diphenylspiro[3aH-[1,2,4]triazolo[1,5-a]indole-4,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]
SMILESc1ccc(C2=NN3c4ccccc4C4(c5c(sc6ccccc56)-c5cccc[n+]54)C3N2c2ccccc2)cc1
InChIInChI=1S/C34H23N4S/c1-3-13-23(14-4-1)32-35-38-27-19-9-8-18-26(27)34(33(38)37(32)24-15-5-2-6-16-24)30-25-17-7-10-21-29(25)39-31(30)28-20-11-12-22-36(28)34/h1-22,33H/q+1
InChIKeyGIJGDACKURRZLB-UHFFFAOYSA-N
XLogP6.99
TPSA22.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-diphenylspiro[3aH-[1,2,4]triazolo[1,5-a]indole-4,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]?
The IUPAC name of 2,3-diphenylspiro[3aH-[1,2,4]triazolo[1,5-a]indole-4,11'-[1]benzothiolo[2,3-a]indolizin-10-ium] (CID 58261787) is 2,3-diphenylspiro[3aH-[1,2,4]triazolo[1,5-a]indole-4,11'-[1]benzothiolo[2,3-a]indolizin-10-ium].
What is the SMILES notation for 2,3-diphenylspiro[3aH-[1,2,4]triazolo[1,5-a]indole-4,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]?
The canonical SMILES for 2,3-diphenylspiro[3aH-[1,2,4]triazolo[1,5-a]indole-4,11'-[1]benzothiolo[2,3-a]indolizin-10-ium] is c1ccc(C2=NN3c4ccccc4C4(c5c(sc6ccccc56)-c5cccc[n+]54)C3N2c2ccccc2)cc1.
What is the InChIKey of 2,3-diphenylspiro[3aH-[1,2,4]triazolo[1,5-a]indole-4,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]?
The InChIKey is GIJGDACKURRZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N4S/c1-3-13-23(14-4-1)32-35-38-27-19-9-8-18-26(27)34(33(38)37(32)24-15-5-2-6-16-24)30-25-17-7-10-21-29(25)39-31(30)28-20-11-12-22-36(28)34/h1-22,33H/q+1.
What are the key properties of 2,3-diphenylspiro[3aH-[1,2,4]triazolo[1,5-a]indole-4,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]?
2,3-diphenylspiro[3aH-[1,2,4]triazolo[1,5-a]indole-4,11'-[1]benzothiolo[2,3-a]indolizin-10-ium] has a molecular weight of 519.65 g/mol, XLogP of 6.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diphenylspiro[3aH-[1,2,4]triazolo[1,5-a]indole-4,11'-[1]benzothiolo[2,3-a]indolizin-10-ium] is sourced from PubChem (CID 58261787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).