2-[[5-[2-[3-[(2-cyanophenyl)methylsulfanyl]-5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-2-ium-2-yl]-4-fluorobenzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile

C49H27F4N10O3S2+ — CID 123302699

IUPAC2-[[5-[2-[3-[(2-cyanophenyl)methylsulfanyl]-5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-2-ium-2-yl]-4-fluorobenzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccc(F)cc3-[n+]3nc4c5ccccc5n(C(=O)c5ccc(OC(F)(F)F)cc5)c4nc3SCc3ccccc3C#N)c2n1
InChIInChI=1S/C49H27F4N10O3S2/c50-33-19-22-37(46(65)62-38-15-7-5-13-35(38)41-43(62)56-47(59-58-41)67-26-31-11-3-1-9-29(31)24-54)40(23-33)63-48(68-27-32-12-4-2-10-30(32)25-55)57-44-42(60-63)36-14-6-8-16-39(36)61(44)45(64)28-17-20-34(21-18-28)66-49(51,52)53/h1-23H,26-27H2/q+1
InChIKeyAVUSIYILLJRGPO-UHFFFAOYSA-N
MW943.95 g/mol
LogP9.90
Rot. Bonds10

About 2-[[5-[2-[3-[(2-cyanophenyl)methylsulfanyl]-5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-2-ium-2-yl]-4-fluorobenzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile

2-[[5-[2-[3-[(2-cyanophenyl)methylsulfanyl]-5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-2-ium-2-yl]-4-fluorobenzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 123302699) has the molecular formula C49H27F4N10O3S2+ and a molecular weight of 943.95 g/mol. Its IUPAC name is 2-[[5-[2-[3-[(2-cyanophenyl)methylsulfanyl]-5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-2-ium-2-yl]-4-fluorobenzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-[2-[3-[(2-cyanophenyl)methylsulfanyl]-5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-2-ium-2-yl]-4-fluorobenzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID123302699
Molecular FormulaC49H27F4N10O3S2+
Molecular Weight943.95 g/mol
Exact Mass943.16
IUPAC Name2-[[5-[2-[3-[(2-cyanophenyl)methylsulfanyl]-5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-2-ium-2-yl]-4-fluorobenzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccc(F)cc3-[n+]3nc4c5ccccc5n(C(=O)c5ccc(OC(F)(F)F)cc5)c4nc3SCc3ccccc3C#N)c2n1
InChIInChI=1S/C49H27F4N10O3S2/c50-33-19-22-37(46(65)62-38-15-7-5-13-35(38)41-43(62)56-47(59-58-41)67-26-31-11-3-1-9-29(31)24-54)40(23-33)63-48(68-27-32-12-4-2-10-30(32)25-55)57-44-42(60-63)36-14-6-8-16-39(36)61(44)45(64)28-17-20-34(21-18-28)66-49(51,52)53/h1-23H,26-27H2/q+1
InChIKeyAVUSIYILLJRGPO-UHFFFAOYSA-N
XLogP9.90
TPSA169.14 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.95
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[[5-[2-[3-[(2-cyanophenyl)methylsulfanyl]-5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-2-ium-2-yl]-4-fluorobenzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[3-[(2-cyanophenyl)methylsulfanyl]-5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-2-ium-2-yl]-4-fluorobenzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[5-[2-[3-[(2-cyanophenyl)methylsulfanyl]-5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-2-ium-2-yl]-4-fluorobenzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile (CID 123302699) is 2-[[5-[2-[3-[(2-cyanophenyl)methylsulfanyl]-5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-2-ium-2-yl]-4-fluorobenzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[5-[2-[3-[(2-cyanophenyl)methylsulfanyl]-5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-2-ium-2-yl]-4-fluorobenzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[5-[2-[3-[(2-cyanophenyl)methylsulfanyl]-5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-2-ium-2-yl]-4-fluorobenzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile is N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccc(F)cc3-[n+]3nc4c5ccccc5n(C(=O)c5ccc(OC(F)(F)F)cc5)c4nc3SCc3ccccc3C#N)c2n1.
What is the InChIKey of 2-[[5-[2-[3-[(2-cyanophenyl)methylsulfanyl]-5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-2-ium-2-yl]-4-fluorobenzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is AVUSIYILLJRGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27F4N10O3S2/c50-33-19-22-37(46(65)62-38-15-7-5-13-35(38)41-43(62)56-47(59-58-41)67-26-31-11-3-1-9-29(31)24-54)40(23-33)63-48(68-27-32-12-4-2-10-30(32)25-55)57-44-42(60-63)36-14-6-8-16-39(36)61(44)45(64)28-17-20-34(21-18-28)66-49(51,52)53/h1-23H,26-27H2/q+1.
What are the key properties of 2-[[5-[2-[3-[(2-cyanophenyl)methylsulfanyl]-5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-2-ium-2-yl]-4-fluorobenzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
2-[[5-[2-[3-[(2-cyanophenyl)methylsulfanyl]-5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-2-ium-2-yl]-4-fluorobenzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 943.95 g/mol, XLogP of 9.90, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-[3-[(2-cyanophenyl)methylsulfanyl]-5-[4-(trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-2-ium-2-yl]-4-fluorobenzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 123302699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).