2,12,20-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene

C22H13N3 — CID 140949720

IUPAC2,12,20-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene
SMILESc1cnc2cc3c4cccnc4c4cc5ccccc5n4c3cc2c1
InChIInChI=1S/C22H13N3/c1-2-8-19-15(5-1)12-21-22-16(7-4-10-24-22)17-13-18-14(6-3-9-23-18)11-20(17)25(19)21/h1-13H
InChIKeyFIUVHHSETPYVHH-UHFFFAOYSA-N
MW319.37 g/mol
LogP5.34
Rot. Bonds

About 2,12,20-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene

2,12,20-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene (PubChem CID 140949720) has the molecular formula C22H13N3 and a molecular weight of 319.37 g/mol. Its IUPAC name is 2,12,20-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene.

Molecular Properties

Compound Name2,12,20-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene
PubChem CID140949720
Molecular FormulaC22H13N3
Molecular Weight319.37 g/mol
Exact Mass319.11
IUPAC Name2,12,20-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene
SMILESc1cnc2cc3c4cccnc4c4cc5ccccc5n4c3cc2c1
InChIInChI=1S/C22H13N3/c1-2-8-19-15(5-1)12-21-22-16(7-4-10-24-22)17-13-18-14(6-3-9-23-18)11-20(17)25(19)21/h1-13H
InChIKeyFIUVHHSETPYVHH-UHFFFAOYSA-N
XLogP5.34
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.37
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,12,20-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene with MolForge

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Related Compounds

2,12-diazaheptacyclo[15.12.0.02,10.03,8.011,16.019,28.021,26]nonacosa-1(29),3,5,7,9,11(16),12,14,17,19,21,23,25,27-tetradecaene
CID 140949348
10,15,23-triazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11(16),12,14,17,19,21,24,26,28-tetradecaene
CID 138474741
9,14-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol
CID 135380347
10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11,13,15,17,19,21,23-dodecaene;10,12-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;10,15-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;10,12,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11,13,15,17,19,21,23-dodecaene
CID 160618413
naphtho[2,3-f][1,10]phenanthroline
CID 15381524
15,16,21-triazahexacyclo[12.11.0.03,12.04,9.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,16,18,20(25),21,23-dodecaene
CID 140949602
2,22,29-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene
CID 139436081
6-methylsulfanylindolo[1,2-c]quinazoline
CID 15529116
10-(5-phenylpyrido[3,2-b]indol-8-yl)-5-quinolin-7-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 121298189
2,6,13,15,19,26,28,32,39-nonazadecacyclo[26.11.0.02,14.03,12.05,10.015,27.016,25.018,23.029,38.031,36]nonatriaconta-1(39),3(12),4,6,8,10,13,16(25),17,19,21,23,26,29(38),30,32,34,36-octadecaene
CID 129087589
24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenyl-3,17,24-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 122523979
2,8,17-triazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),3,5,7(12),8,10,14,16,18,20-decaene
CID 140949278

Frequently Asked Questions

What is the IUPAC name of 2,12,20-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene?
The IUPAC name of 2,12,20-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene (CID 140949720) is 2,12,20-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene.
What is the SMILES notation for 2,12,20-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene?
The canonical SMILES for 2,12,20-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene is c1cnc2cc3c4cccnc4c4cc5ccccc5n4c3cc2c1.
What is the InChIKey of 2,12,20-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene?
The InChIKey is FIUVHHSETPYVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3/c1-2-8-19-15(5-1)12-21-22-16(7-4-10-24-22)17-13-18-14(6-3-9-23-18)11-20(17)25(19)21/h1-13H.
What are the key properties of 2,12,20-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene?
2,12,20-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene has a molecular weight of 319.37 g/mol, XLogP of 5.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12,20-triazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene is sourced from PubChem (CID 140949720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).