10-[4-phenyl-5-(2-phenylethynyl)triazol-1-yl]pyrido[1,2-a]indole

C28H18N4 — CID 135033535

IUPAC10-[4-phenyl-5-(2-phenylethynyl)triazol-1-yl]pyrido[1,2-a]indole
SMILESC(#Cc1c(-c2ccccc2)nnn1-c1c2ccccc2n2ccccc12)c1ccccc1
InChIInChI=1S/C28H18N4/c1-3-11-21(12-4-1)18-19-25-27(22-13-5-2-6-14-22)29-30-32(25)28-23-15-7-8-16-24(23)31-20-10-9-17-26(28)31/h1-17,20H
InChIKeyXSBSQHFEVSXPMI-UHFFFAOYSA-N
MW410.48 g/mol
LogP5.74
Rot. Bonds2

About 10-[4-phenyl-5-(2-phenylethynyl)triazol-1-yl]pyrido[1,2-a]indole

10-[4-phenyl-5-(2-phenylethynyl)triazol-1-yl]pyrido[1,2-a]indole (PubChem CID 135033535) has the molecular formula C28H18N4 and a molecular weight of 410.48 g/mol. Its IUPAC name is 10-[4-phenyl-5-(2-phenylethynyl)triazol-1-yl]pyrido[1,2-a]indole.

Molecular Properties

Compound Name10-[4-phenyl-5-(2-phenylethynyl)triazol-1-yl]pyrido[1,2-a]indole
PubChem CID135033535
Molecular FormulaC28H18N4
Molecular Weight410.48 g/mol
Exact Mass410.15
IUPAC Name10-[4-phenyl-5-(2-phenylethynyl)triazol-1-yl]pyrido[1,2-a]indole
SMILESC(#Cc1c(-c2ccccc2)nnn1-c1c2ccccc2n2ccccc12)c1ccccc1
InChIInChI=1S/C28H18N4/c1-3-11-21(12-4-1)18-19-25-27(22-13-5-2-6-14-22)29-30-32(25)28-23-15-7-8-16-24(23)31-20-10-9-17-26(28)31/h1-17,20H
InChIKeyXSBSQHFEVSXPMI-UHFFFAOYSA-N
XLogP5.74
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-diphenyl-5-(2-phenylethynyl)triazole
CID 135009100
triphenyl-[4-(4-phenyl-6-pyrido[1,2-a]indol-10-yl-1,3,5-triazin-2-yl)phenyl]silane
CID 168744658
2,3,5,6-tetra(carbazol-9-yl)-4-(2-phenylethynyl)benzonitrile
CID 121303121
3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 71519456
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
1-phenyl-3-phenylsulfanylimidazo[1,5-a]pyridine
CID 169101709
1-(10-phenylanthracen-9-yl)benzotriazole
CID 87098242
pyrido[1,2-a]indol-10-amine
CID 96627935
7-phenylbenzo[a]quinolizin-6-one
CID 132564756
1-phenyl-3-[2-(1-phenylimidazo[1,5-a]pyridin-3-yl)ethyl]imidazo[1,5-a]pyridine
CID 132506858
3-[3,5-bis(1-phenylimidazo[1,5-a]pyridin-3-yl)phenyl]-1-phenylimidazo[1,5-a]pyridine
CID 132506865
pyrido[1,2-a]indole-10-carbonitrile
CID 66666977

Frequently Asked Questions

What is the IUPAC name of 10-[4-phenyl-5-(2-phenylethynyl)triazol-1-yl]pyrido[1,2-a]indole?
The IUPAC name of 10-[4-phenyl-5-(2-phenylethynyl)triazol-1-yl]pyrido[1,2-a]indole (CID 135033535) is 10-[4-phenyl-5-(2-phenylethynyl)triazol-1-yl]pyrido[1,2-a]indole.
What is the SMILES notation for 10-[4-phenyl-5-(2-phenylethynyl)triazol-1-yl]pyrido[1,2-a]indole?
The canonical SMILES for 10-[4-phenyl-5-(2-phenylethynyl)triazol-1-yl]pyrido[1,2-a]indole is C(#Cc1c(-c2ccccc2)nnn1-c1c2ccccc2n2ccccc12)c1ccccc1.
What is the InChIKey of 10-[4-phenyl-5-(2-phenylethynyl)triazol-1-yl]pyrido[1,2-a]indole?
The InChIKey is XSBSQHFEVSXPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N4/c1-3-11-21(12-4-1)18-19-25-27(22-13-5-2-6-14-22)29-30-32(25)28-23-15-7-8-16-24(23)31-20-10-9-17-26(28)31/h1-17,20H.
What are the key properties of 10-[4-phenyl-5-(2-phenylethynyl)triazol-1-yl]pyrido[1,2-a]indole?
10-[4-phenyl-5-(2-phenylethynyl)triazol-1-yl]pyrido[1,2-a]indole has a molecular weight of 410.48 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-phenyl-5-(2-phenylethynyl)triazol-1-yl]pyrido[1,2-a]indole is sourced from PubChem (CID 135033535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).