17,19,21-triazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,17,20(25),21,23-dodecaene

C22H13N3 — CID 140950443

IUPAC17,19,21-triazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,17,20(25),21,23-dodecaene
SMILESc1ccc2cc3cc4c(cc3cc2c1)c1cccnc1n1cncc41
InChIInChI=1S/C22H13N3/c1-2-5-15-9-17-11-20-19(10-16(17)8-14(15)4-1)18-6-3-7-24-22(18)25-13-23-12-21(20)25/h1-13H
InChIKeyHNSATZPPAUUAER-UHFFFAOYSA-N
MW319.37 g/mol
LogP5.34
Rot. Bonds

About 17,19,21-triazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,17,20(25),21,23-dodecaene

17,19,21-triazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,17,20(25),21,23-dodecaene (PubChem CID 140950443) has the molecular formula C22H13N3 and a molecular weight of 319.37 g/mol. Its IUPAC name is 17,19,21-triazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,17,20(25),21,23-dodecaene.

Molecular Properties

Compound Name17,19,21-triazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,17,20(25),21,23-dodecaene
PubChem CID140950443
Molecular FormulaC22H13N3
Molecular Weight319.37 g/mol
Exact Mass319.11
IUPAC Name17,19,21-triazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,17,20(25),21,23-dodecaene
SMILESc1ccc2cc3cc4c(cc3cc2c1)c1cccnc1n1cncc41
InChIInChI=1S/C22H13N3/c1-2-5-15-9-17-11-20-19(10-16(17)8-14(15)4-1)18-6-3-7-24-22(18)25-13-23-12-21(20)25/h1-13H
InChIKeyHNSATZPPAUUAER-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 17,19,21-triazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,17,20(25),21,23-dodecaene with MolForge

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Related Compounds

4,6,8,16,19-pentazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2,4,7(12),8,10,13,15,17,19-decaene
CID 140949151
4,6,8,15-tetrazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene
CID 140949868
2,4,8,11,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
CID 140948494
19,23,25-triazahexacyclo[12.11.0.02,11.04,9.015,20.021,25]pentacosa-1(14),2,4,6,8,10,12,15(20),16,18,21,23-dodecaene
CID 140949547
12,15-diazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene
CID 155769701
3,6,8,16-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene
CID 140948921
naphtho[2,3-f][1,10]phenanthroline
CID 15381524
17-methyl-17,21-diazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,18,20(25),21,23-dodecaene
CID 140948896
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
decacyclo[20.20.0.03,20.05,18.06,11.012,17.024,41.026,39.028,37.030,35]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene
CID 90817842
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
8-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 110167992

Frequently Asked Questions

What is the IUPAC name of 17,19,21-triazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,17,20(25),21,23-dodecaene?
The IUPAC name of 17,19,21-triazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,17,20(25),21,23-dodecaene (CID 140950443) is 17,19,21-triazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,17,20(25),21,23-dodecaene.
What is the SMILES notation for 17,19,21-triazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,17,20(25),21,23-dodecaene?
The canonical SMILES for 17,19,21-triazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,17,20(25),21,23-dodecaene is c1ccc2cc3cc4c(cc3cc2c1)c1cccnc1n1cncc41.
What is the InChIKey of 17,19,21-triazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,17,20(25),21,23-dodecaene?
The InChIKey is HNSATZPPAUUAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3/c1-2-5-15-9-17-11-20-19(10-16(17)8-14(15)4-1)18-6-3-7-24-22(18)25-13-23-12-21(20)25/h1-13H.
What are the key properties of 17,19,21-triazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,17,20(25),21,23-dodecaene?
17,19,21-triazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,17,20(25),21,23-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 17,19,21-triazahexacyclo[12.11.0.03,12.05,10.015,19.020,25]pentacosa-1,3,5,7,9,11,13,15,17,20(25),21,23-dodecaene is sourced from PubChem (CID 140950443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).