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

C22H13N3 — CID 140949602

IUPAC15,16,21-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
SMILESc1ccc2c(c1)ccc1cc3c(cc12)c1cccnc1c1ccnn31
InChIInChI=1S/C22H13N3/c1-2-5-16-14(4-1)7-8-15-12-21-19(13-18(15)16)17-6-3-10-23-22(17)20-9-11-24-25(20)21/h1-13H
InChIKeyQEXQLJOWPBPXCT-UHFFFAOYSA-N
MW319.37 g/mol
LogP5.34
Rot. Bonds

About 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

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 (PubChem CID 140949602) has the molecular formula C22H13N3 and a molecular weight of 319.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15,16,21-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
PubChem CID140949602
Molecular FormulaC22H13N3
Molecular Weight319.37 g/mol
Exact Mass319.11
IUPAC Name15,16,21-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
SMILESc1ccc2c(c1)ccc1cc3c(cc12)c1cccnc1c1ccnn31
InChIInChI=1S/C22H13N3/c1-2-5-16-14(4-1)7-8-15-12-21-19(13-18(15)16)17-6-3-10-23-22(17)20-9-11-24-25(20)21/h1-13H
InChIKeyQEXQLJOWPBPXCT-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 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 with MolForge

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Related Compounds

15,16,21-triazahexacyclo[12.11.0.02,11.03,8.015,19.020,25]pentacosa-1(14),2(11),3,5,7,9,12,16,18,20(25),21,23-dodecaene
CID 140950033
23-methyl-19,23-diazahexacyclo[12.11.0.03,12.04,9.015,20.021,25]pentacosa-1(14),2,4,6,8,10,12,15(20),16,18,21,24-dodecaene
CID 140948898
2,3,8,21-tetrazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),3,5,7(12),8,10,14,16,18,20-decaene
CID 140950598
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
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
pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 160736098
9-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-2,3,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 164805503
benzo[h]quinoline;naphthalene
CID 175017782
CID 87856781
CID 87856781
naphtho[2,3-f][1,10]phenanthroline
CID 15381524
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
10-iodo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 126517456

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)ccc1cc3c(cc12)c1cccnc1c1ccnn31.
What is the InChIKey of 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?
The InChIKey is QEXQLJOWPBPXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3/c1-2-5-16-14(4-1)7-8-15-12-21-19(13-18(15)16)17-6-3-10-23-22(17)20-9-11-24-25(20)21/h1-13H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 140949602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).