12,14,21-triazahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene

C20H11N3 — CID 170236585

IUPAC12,14,21-triazahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene
SMILESc1ccc2cc3c(cc2c1)c1nccc2ccc4ncn3c4c21
InChIInChI=1S/C20H11N3/c1-2-4-14-10-17-15(9-13(14)3-1)19-18-12(7-8-21-19)5-6-16-20(18)23(17)11-22-16/h1-11H
InChIKeyQUUUBIKPENOVJX-UHFFFAOYSA-N
MW293.33 g/mol
LogP4.78
Rot. Bonds

About 12,14,21-triazahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene

12,14,21-triazahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene (PubChem CID 170236585) has the molecular formula C20H11N3 and a molecular weight of 293.33 g/mol. Its IUPAC name is 12,14,21-triazahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene.

Molecular Properties

Compound Name12,14,21-triazahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene
PubChem CID170236585
Molecular FormulaC20H11N3
Molecular Weight293.33 g/mol
Exact Mass293.10
IUPAC Name12,14,21-triazahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene
SMILESc1ccc2cc3c(cc2c1)c1nccc2ccc4ncn3c4c21
InChIInChI=1S/C20H11N3/c1-2-4-14-10-17-15(9-13(14)3-1)19-18-12(7-8-21-19)5-6-16-20(18)23(17)11-22-16/h1-11H
InChIKeyQUUUBIKPENOVJX-UHFFFAOYSA-N
XLogP4.78
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 54.78
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 12,14,21-triazahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene with MolForge

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Related Compounds

8,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-1(26),2,4,6,9,11(27),12,14,16,18,20,22,24-tridecaene
CID 177109447
3,21-dimethyl-12,14-diaza-21-azoniahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene
CID 170236587
20-(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene-3-carbonitrile
CID 170234172
18-tert-butyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaene
CID 169015236
10-(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170234187
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
4,24-bis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170233832
6-tert-butyl-24-propan-2-yl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170232972
13-azaheptacyclo[14.10.2.02,11.04,9.012,28.017,22.023,27]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19,21,23(27),24-tetradecaene
CID 176656067
10-phenyl-9,11,17-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8(19),9,12,14(18),15-nonaene
CID 10087308
10-cyclopentyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene
CID 170234192
5,23-bis(2,2-dimethylpropyl)-1,18-diazaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2(7),3,5,8(26),9,11,13,15,17,19,21,23,25(27)-tridecaene
CID 166029372

Frequently Asked Questions

What is the IUPAC name of 12,14,21-triazahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene?
The IUPAC name of 12,14,21-triazahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene (CID 170236585) is 12,14,21-triazahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene.
What is the SMILES notation for 12,14,21-triazahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene?
The canonical SMILES for 12,14,21-triazahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene is c1ccc2cc3c(cc2c1)c1nccc2ccc4ncn3c4c21.
What is the InChIKey of 12,14,21-triazahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene?
The InChIKey is QUUUBIKPENOVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N3/c1-2-4-14-10-17-15(9-13(14)3-1)19-18-12(7-8-21-19)5-6-16-20(18)23(17)11-22-16/h1-11H.
What are the key properties of 12,14,21-triazahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene?
12,14,21-triazahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene has a molecular weight of 293.33 g/mol, XLogP of 4.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12,14,21-triazahexacyclo[10.9.2.02,11.04,9.015,23.018,22]tricosa-1(21),2,4,6,8,10,13,15(23),16,18(22),19-undecaene is sourced from PubChem (CID 170236585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).