19,21,24-triazahexacyclo[12.11.0.02,11.03,8.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,22,24-dodecaene

C22H13N3 — CID 140949539

IUPAC19,21,24-triazahexacyclo[12.11.0.02,11.03,8.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,22,24-dodecaene
SMILESc1ccc2c(c1)ccc1ccc3c4cccnc4n4ccnc4c3c12
InChIInChI=1S/C22H13N3/c1-2-5-16-14(4-1)7-8-15-9-10-17-18-6-3-11-23-21(18)25-13-12-24-22(25)20(17)19(15)16/h1-13H
InChIKeyDMVZNUDYSXXGJF-UHFFFAOYSA-N
MW319.37 g/mol
LogP5.34
Rot. Bonds

About 19,21,24-triazahexacyclo[12.11.0.02,11.03,8.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,22,24-dodecaene

19,21,24-triazahexacyclo[12.11.0.02,11.03,8.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,22,24-dodecaene (PubChem CID 140949539) has the molecular formula C22H13N3 and a molecular weight of 319.37 g/mol. Its IUPAC name is 19,21,24-triazahexacyclo[12.11.0.02,11.03,8.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,22,24-dodecaene.

Molecular Properties

Compound Name19,21,24-triazahexacyclo[12.11.0.02,11.03,8.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,22,24-dodecaene
PubChem CID140949539
Molecular FormulaC22H13N3
Molecular Weight319.37 g/mol
Exact Mass319.11
IUPAC Name19,21,24-triazahexacyclo[12.11.0.02,11.03,8.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,22,24-dodecaene
SMILESc1ccc2c(c1)ccc1ccc3c4cccnc4n4ccnc4c3c12
InChIInChI=1S/C22H13N3/c1-2-5-16-14(4-1)7-8-15-9-10-17-18-6-3-11-23-21(18)25-13-12-24-22(25)20(17)19(15)16/h1-13H
InChIKeyDMVZNUDYSXXGJF-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_3', 'substructure': 'N/A'}

Analyze 19,21,24-triazahexacyclo[12.11.0.02,11.03,8.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,22,24-dodecaene with MolForge

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Related Compounds

10,12-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 139436334
3,6-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene
CID 58162847
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
5,8-dimethylimidazo[1,2-f]phenanthridine
CID 58162818
22,31-dioxa-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,18(30),19,21(29),23,25,27-tetradecaene
CID 163493883
2,5,9,11,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
CID 140949970
10,15-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 139436335
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
18,29-dithia-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,19(31),20,22(30),23,25,27-tetradecaene
CID 163438246
benzo[c]phenanthrene;chrysene
CID 161372898
imidazo[1,2-f]phenanthridin-7-amine
CID 138528854
12-methylimidazo[1,2-f]phenanthridine
CID 67953611

Frequently Asked Questions

What is the IUPAC name of 19,21,24-triazahexacyclo[12.11.0.02,11.03,8.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,22,24-dodecaene?
The IUPAC name of 19,21,24-triazahexacyclo[12.11.0.02,11.03,8.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,22,24-dodecaene (CID 140949539) is 19,21,24-triazahexacyclo[12.11.0.02,11.03,8.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,22,24-dodecaene.
What is the SMILES notation for 19,21,24-triazahexacyclo[12.11.0.02,11.03,8.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,22,24-dodecaene?
The canonical SMILES for 19,21,24-triazahexacyclo[12.11.0.02,11.03,8.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,22,24-dodecaene is c1ccc2c(c1)ccc1ccc3c4cccnc4n4ccnc4c3c12.
What is the InChIKey of 19,21,24-triazahexacyclo[12.11.0.02,11.03,8.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,22,24-dodecaene?
The InChIKey is DMVZNUDYSXXGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3/c1-2-5-16-14(4-1)7-8-15-9-10-17-18-6-3-11-23-21(18)25-13-12-24-22(25)20(17)19(15)16/h1-13H.
What are the key properties of 19,21,24-triazahexacyclo[12.11.0.02,11.03,8.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,22,24-dodecaene?
19,21,24-triazahexacyclo[12.11.0.02,11.03,8.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,22,24-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 19,21,24-triazahexacyclo[12.11.0.02,11.03,8.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,22,24-dodecaene is sourced from PubChem (CID 140949539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).