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

C17H10N4 — CID 140948921

IUPAC3,6,8,16-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene
SMILESc1cnc2cc3c4cccnc4n4ccnc4c3cc2c1
InChIInChI=1S/C17H10N4/c1-3-11-9-14-13(10-15(11)18-5-1)12-4-2-6-19-16(12)21-8-7-20-17(14)21/h1-10H
InChIKeyUTKQUEHWYXRAFT-UHFFFAOYSA-N
MW270.30 g/mol
LogP3.58
Rot. Bonds

About 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

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 (PubChem CID 140948921) has the molecular formula C17H10N4 and a molecular weight of 270.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,6,8,16-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene
PubChem CID140948921
Molecular FormulaC17H10N4
Molecular Weight270.30 g/mol
Exact Mass270.09
IUPAC Name3,6,8,16-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene
SMILESc1cnc2cc3c4cccnc4n4ccnc4c3cc2c1
InChIInChI=1S/C17H10N4/c1-3-11-9-14-13(10-15(11)18-5-1)12-4-2-6-19-16(12)21-8-7-20-17(14)21/h1-10H
InChIKeyUTKQUEHWYXRAFT-UHFFFAOYSA-N
XLogP3.58
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

16-methyl-3,6,8,16,18-pentazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),2,4,7(12),8,10,13,15(19),17-nonaene
CID 140951121
12,15-diazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene
CID 155769701
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
4,6,8,16,19-pentazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2,4,7(12),8,10,13,15,17,19-decaene
CID 140949151
5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene
CID 157237535
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
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
imidazo[1,2-c]quinazolin-5-amine;hydrobromide
CID 66594113
9-(6-phenylimidazo[1,2-f]phenanthridin-11-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 154610806
9-(5-phenylimidazo[1,2-f]phenanthridin-11-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 154610294
9-(7-phenylimidazo[1,2-f]phenanthridin-11-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 154610709
9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 140948681

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cnc2cc3c4cccnc4n4ccnc4c3cc2c1.
What is the InChIKey of 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?
The InChIKey is UTKQUEHWYXRAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4/c1-3-11-9-14-13(10-15(11)18-5-1)12-4-2-6-19-16(12)21-8-7-20-17(14)21/h1-10H.
What are the key properties of 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?
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 has a molecular weight of 270.30 g/mol, XLogP of 3.58, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140948921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).