9,10,11,12,21,22,23,24-octakis(1,2,4-triazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene

C38H22N26 — CID 58732004

IUPAC9,10,11,12,21,22,23,24-octakis(1,2,4-triazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene
SMILESc1ccc2c(c1)=c1c(-n3cncn3)c(-n3cncn3)c(-n3cncn3)c(-n3cncn3)c1=c1nccnc1=c1c(-n3cncn3)c(-n3cncn3)c(-n3cncn3)c(-n3cncn3)c1=2
InChIInChI=1S/C38H22N26/c1-2-4-24-23(3-1)25-27(33(59-17-41-9-51-59)37(63-21-45-13-55-63)35(61-19-43-11-53-61)31(25)57-15-39-7-49-57)29-30(48-6-5-47-29)28-26(24)32(58-16-40-8-50-58)36(62-20-44-12-54-62)38(64-22-46-14-56-64)34(28)60-18-42-10-52-60/h1-22H
InChIKeyMJTFZTZMRQPKII-UHFFFAOYSA-N
MW842.78 g/mol
LogP0.58
Rot. Bonds8

About 9,10,11,12,21,22,23,24-octakis(1,2,4-triazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene

9,10,11,12,21,22,23,24-octakis(1,2,4-triazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene (PubChem CID 58732004) has the molecular formula C38H22N26 and a molecular weight of 842.78 g/mol. Its IUPAC name is 9,10,11,12,21,22,23,24-octakis(1,2,4-triazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene.

Molecular Properties

Compound Name9,10,11,12,21,22,23,24-octakis(1,2,4-triazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene
PubChem CID58732004
Molecular FormulaC38H22N26
Molecular Weight842.78 g/mol
Exact Mass842.25
IUPAC Name9,10,11,12,21,22,23,24-octakis(1,2,4-triazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene
SMILESc1ccc2c(c1)=c1c(-n3cncn3)c(-n3cncn3)c(-n3cncn3)c(-n3cncn3)c1=c1nccnc1=c1c(-n3cncn3)c(-n3cncn3)c(-n3cncn3)c(-n3cncn3)c1=2
InChIInChI=1S/C38H22N26/c1-2-4-24-23(3-1)25-27(33(59-17-41-9-51-59)37(63-21-45-13-55-63)35(61-19-43-11-53-61)31(25)57-15-39-7-49-57)29-30(48-6-5-47-29)28-26(24)32(58-16-40-8-50-58)36(62-20-44-12-54-62)38(64-22-46-14-56-64)34(28)60-18-42-10-52-60/h1-22H
InChIKeyMJTFZTZMRQPKII-UHFFFAOYSA-N
XLogP0.58
TPSA271.46 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.78
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Analyze 9,10,11,12,21,22,23,24-octakis(1,2,4-triazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene with MolForge

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Related Compounds

9,10,11,12,21,22,23,24-octa(imidazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene
CID 58732001
1-[10-(1,2,4-triazol-1-yl)anthracen-9-yl]triazole
CID 175284463
4-(1,2,4-triazol-1-yl)quinolin-3-amine
CID 103963559
1-[3-((1,2-15N2)1,2,4-triazol-1-yl)phenyl]-(1,2-15N2)1,2,4-triazole
CID 71751577
1-(2,4,5-triphenyl-1H-pyrrol-3-yl)-1,2,4-triazole
CID 132534548
2-N,3-N-bis[[3-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazine-2,3-diamine
CID 166216423
N-(pyridin-2-ylmethyl)-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 61167331
3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pteridin-4-one
CID 39791201
2-(1,2,4-triazol-1-yl)benzoic acid;hydrochloride
CID 50853299
2-[2-(1,2,4-triazol-1-yl)phenyl]propan-2-amine
CID 117291049
N-(2,6-dimethylheptan-4-yl)-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 61167513
acetylene;1-phenyl-1,2,4-triazole;propane
CID 142158899

Frequently Asked Questions

What is the IUPAC name of 9,10,11,12,21,22,23,24-octakis(1,2,4-triazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene?
The IUPAC name of 9,10,11,12,21,22,23,24-octakis(1,2,4-triazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene (CID 58732004) is 9,10,11,12,21,22,23,24-octakis(1,2,4-triazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene.
What is the SMILES notation for 9,10,11,12,21,22,23,24-octakis(1,2,4-triazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene?
The canonical SMILES for 9,10,11,12,21,22,23,24-octakis(1,2,4-triazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene is c1ccc2c(c1)=c1c(-n3cncn3)c(-n3cncn3)c(-n3cncn3)c(-n3cncn3)c1=c1nccnc1=c1c(-n3cncn3)c(-n3cncn3)c(-n3cncn3)c(-n3cncn3)c1=2.
What is the InChIKey of 9,10,11,12,21,22,23,24-octakis(1,2,4-triazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene?
The InChIKey is MJTFZTZMRQPKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N26/c1-2-4-24-23(3-1)25-27(33(59-17-41-9-51-59)37(63-21-45-13-55-63)35(61-19-43-11-53-61)31(25)57-15-39-7-49-57)29-30(48-6-5-47-29)28-26(24)32(58-16-40-8-50-58)36(62-20-44-12-54-62)38(64-22-46-14-56-64)34(28)60-18-42-10-52-60/h1-22H.
What are the key properties of 9,10,11,12,21,22,23,24-octakis(1,2,4-triazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene?
9,10,11,12,21,22,23,24-octakis(1,2,4-triazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene has a molecular weight of 842.78 g/mol, XLogP of 0.58, 8 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,11,12,21,22,23,24-octakis(1,2,4-triazol-1-yl)-3,6-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene is sourced from PubChem (CID 58732004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).