5,7,14,16-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,3,5,7,9,11,13,15,17-nonaene

C16H10N4 — CID 163488623

IUPAC5,7,14,16-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,3,5,7,9,11,13,15,17-nonaene
SMILESC1=CC2=C3C=CN=C4N=CC=C(C5=CC=NC(=N1)C52)C43
InChIInChI=1S/C16H10N4/c1-5-17-15-13-9(1)10-2-6-19-16-14(10)12(4-8-20-16)11(13)3-7-18-15/h1-8,13-14H
InChIKeyCKRNJXDTHFWQCE-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.40
Rot. Bonds

About 5,7,14,16-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,3,5,7,9,11,13,15,17-nonaene

5,7,14,16-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,3,5,7,9,11,13,15,17-nonaene (PubChem CID 163488623) has the molecular formula C16H10N4 and a molecular weight of 258.28 g/mol. Its IUPAC name is 5,7,14,16-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,3,5,7,9,11,13,15,17-nonaene.

Molecular Properties

Compound Name5,7,14,16-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,3,5,7,9,11,13,15,17-nonaene
PubChem CID163488623
Molecular FormulaC16H10N4
Molecular Weight258.28 g/mol
Exact Mass258.09
IUPAC Name5,7,14,16-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,3,5,7,9,11,13,15,17-nonaene
SMILESC1=CC2=C3C=CN=C4N=CC=C(C5=CC=NC(=N1)C52)C43
InChIInChI=1S/C16H10N4/c1-5-17-15-13-9(1)10-2-6-19-16-14(10)12(4-8-20-16)11(13)3-7-18-15/h1-8,13-14H
InChIKeyCKRNJXDTHFWQCE-UHFFFAOYSA-N
XLogP2.40
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(4-cyclohexa-1,5-dien-1-yl-2,3-dihydropyridin-6-yl)-N-(4-cyclohexa-2,4-dien-1-yl-3,4-dihydropyridin-6-yl)ethane-1,2-diimine
CID 91459294
12,14-Diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13,15-octaene
CID 130290898

Frequently Asked Questions

What is the IUPAC name of 5,7,14,16-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,3,5,7,9,11,13,15,17-nonaene?
The IUPAC name of 5,7,14,16-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,3,5,7,9,11,13,15,17-nonaene (CID 163488623) is 5,7,14,16-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,3,5,7,9,11,13,15,17-nonaene.
What is the SMILES notation for 5,7,14,16-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,3,5,7,9,11,13,15,17-nonaene?
The canonical SMILES for 5,7,14,16-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,3,5,7,9,11,13,15,17-nonaene is C1=CC2=C3C=CN=C4N=CC=C(C5=CC=NC(=N1)C52)C43.
What is the InChIKey of 5,7,14,16-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,3,5,7,9,11,13,15,17-nonaene?
The InChIKey is CKRNJXDTHFWQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4/c1-5-17-15-13-9(1)10-2-6-19-16-14(10)12(4-8-20-16)11(13)3-7-18-15/h1-8,13-14H.
What are the key properties of 5,7,14,16-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,3,5,7,9,11,13,15,17-nonaene?
5,7,14,16-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,3,5,7,9,11,13,15,17-nonaene has a molecular weight of 258.28 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,14,16-tetrazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1,3,5,7,9,11,13,15,17-nonaene is sourced from PubChem (CID 163488623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).