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

C16H9N5 — CID 140949151

IUPAC4,6,8,16,19-pentazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2,4,7(12),8,10,13,15,17,19-decaene
SMILESc1cnc2c(c1)c1cc3nccnc3cc1c1cncn12
InChIInChI=1S/C16H9N5/c1-2-10-11-6-13-14(19-5-4-18-13)7-12(11)15-8-17-9-21(15)16(10)20-3-1/h1-9H
InChIKeyFAYJHXIFFIABLQ-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.98
Rot. Bonds

About 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

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 (PubChem CID 140949151) has the molecular formula C16H9N5 and a molecular weight of 271.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,6,8,16,19-pentazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2,4,7(12),8,10,13,15,17,19-decaene
PubChem CID140949151
Molecular FormulaC16H9N5
Molecular Weight271.28 g/mol
Exact Mass271.09
IUPAC Name4,6,8,16,19-pentazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2,4,7(12),8,10,13,15,17,19-decaene
SMILESc1cnc2c(c1)c1cc3nccnc3cc1c1cncn12
InChIInChI=1S/C16H9N5/c1-2-10-11-6-13-14(19-5-4-18-13)7-12(11)15-8-17-9-21(15)16(10)20-3-1/h1-9H
InChIKeyFAYJHXIFFIABLQ-UHFFFAOYSA-N
XLogP2.98
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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
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
4,6,8,15-tetrazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene
CID 140949868
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
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
8-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 110167992
3-(2,6-dimethylphenyl)-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
CID 140948797
3-[(Z)-imidazo[1,5-b]isoindol-5-ylidenemethyl]-N-methylpyridin-2-amine
CID 137390242
9-methylpyrido[2,3-b]indole
CID 12596580
3-[2,6-di(propan-2-yl)phenyl]-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
CID 140948571
(4-chloro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)phosphane
CID 58266722
7,10-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
CID 90955504

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cnc2c(c1)c1cc3nccnc3cc1c1cncn12.
What is the InChIKey of 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?
The InChIKey is FAYJHXIFFIABLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N5/c1-2-10-11-6-13-14(19-5-4-18-13)7-12(11)15-8-17-9-21(15)16(10)20-3-1/h1-9H.
What are the key properties of 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?
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 has a molecular weight of 271.28 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140949151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).