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

C22H13N3 — CID 140949547

IUPAC19,23,25-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
SMILESc1ccc2cc3c(ccc4c5cccnc5c5cncn5c34)cc2c1
InChIInChI=1S/C22H13N3/c1-2-5-15-11-19-16(10-14(15)4-1)7-8-18-17-6-3-9-24-21(17)20-12-23-13-25(20)22(18)19/h1-13H
InChIKeyDXBFNHXZVBADEI-UHFFFAOYSA-N
MW319.37 g/mol
LogP5.34
Rot. Bonds

About 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

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 (PubChem CID 140949547) has the molecular formula C22H13N3 and a molecular weight of 319.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name19,23,25-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
PubChem CID140949547
Molecular FormulaC22H13N3
Molecular Weight319.37 g/mol
Exact Mass319.11
IUPAC Name19,23,25-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
SMILESc1ccc2cc3c(ccc4c5cccnc5c5cncn5c34)cc2c1
InChIInChI=1S/C22H13N3/c1-2-5-15-11-19-16(10-14(15)4-1)7-8-18-17-6-3-9-24-21(17)20-12-23-13-25(20)22(18)19/h1-13H
InChIKeyDXBFNHXZVBADEI-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 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 with MolForge

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Related Compounds

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
10,15-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 140956014
naphtho[2,3-f][1,10]phenanthroline
CID 15381524
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
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
2,8,17-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
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
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
benzo[g]quinolin-10-amine
CID 23616349
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
3,18-diazahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1,3,5,7,9(23),10,12(24),13,15,17,19,21-dodecaene
CID 27931
12-(1,10-phenanthrolin-3-yl)-11-phenylindolo[2,3-a]carbazole
CID 118501870

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2cc3c(ccc4c5cccnc5c5cncn5c34)cc2c1.
What is the InChIKey of 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?
The InChIKey is DXBFNHXZVBADEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3/c1-2-5-15-11-19-16(10-14(15)4-1)7-8-18-17-6-3-9-24-21(17)20-12-23-13-25(20)22(18)19/h1-13H.
What are the key properties of 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?
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 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 19,23,25-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 is sourced from PubChem (CID 140949547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).