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

C22H13N3 — CID 140950033

IUPAC15,16,21-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
SMILESc1ccc2c(c1)ccc1ccc3c(c4cccnc4c4ccnn43)c12
InChIInChI=1S/C22H13N3/c1-2-5-16-14(4-1)7-8-15-9-10-18-21(20(15)16)17-6-3-12-23-22(17)19-11-13-24-25(18)19/h1-13H
InChIKeyBORBFVOKVDQDQQ-UHFFFAOYSA-N
MW319.37 g/mol
LogP5.34
Rot. Bonds

About 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

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 (PubChem CID 140950033) has the molecular formula C22H13N3 and a molecular weight of 319.37 g/mol. Its IUPAC name is 15,16,21-triazahexacyclo[12.11.0.02,11.03,8.015,19.020,25]pentacosa-1(14),2(11),3,5,7,9,12,16,18,20(25),21,23-dodecaene.

Molecular Properties

Compound Name15,16,21-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
PubChem CID140950033
Molecular FormulaC22H13N3
Molecular Weight319.37 g/mol
Exact Mass319.11
IUPAC Name15,16,21-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
SMILESc1ccc2c(c1)ccc1ccc3c(c4cccnc4c4ccnn43)c12
InChIInChI=1S/C22H13N3/c1-2-5-16-14(4-1)7-8-15-9-10-18-21(20(15)16)17-6-3-12-23-22(17)19-11-13-24-25(18)19/h1-13H
InChIKeyBORBFVOKVDQDQQ-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 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 with MolForge

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Related Compounds

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
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
9-pyridin-2-yl-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 89017135
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
benzo[h]quinoline;naphthalene
CID 175017782
CID 87856781
CID 87856781
benzo[c]phenanthrene;tris(triphenylene)
CID 157372160
13,23-diazahexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19(24),20,22,25-tridecaene
CID 175483832
13-(1,10-phenanthrolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene
CID 130258624
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
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-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 59103404

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)ccc1ccc3c(c4cccnc4c4ccnn43)c12.
What is the InChIKey of 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?
The InChIKey is BORBFVOKVDQDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3/c1-2-5-16-14(4-1)7-8-15-9-10-18-21(20(15)16)17-6-3-12-23-22(17)19-11-13-24-25(18)19/h1-13H.
What are the key properties of 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?
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 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[12.11.0.02,11.03,8.015,19.020,25]pentacosa-1(14),2(11),3,5,7,9,12,16,18,20(25),21,23-dodecaene is sourced from PubChem (CID 140950033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).