2,9,11,12-tetrazapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),3,5,7,9,11,17,19,21-nonaene

C18H14N4 — CID 54612792

IUPAC2,9,11,12-tetrazapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),3,5,7,9,11,17,19,21-nonaene
SMILESc1ccc2c(c1)CCCc1nnc3nc4ccccc4n3c1-2
InChIInChI=1S/C18H14N4/c1-2-8-13-12(6-1)7-5-10-15-17(13)22-16-11-4-3-9-14(16)19-18(22)21-20-15/h1-4,6,8-9,11H,5,7,10H2
InChIKeyVFVFEMPHDGMDFQ-UHFFFAOYSA-N
MW286.34 g/mol
LogP3.43
Rot. Bonds

About 2,9,11,12-tetrazapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),3,5,7,9,11,17,19,21-nonaene

2,9,11,12-tetrazapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),3,5,7,9,11,17,19,21-nonaene (PubChem CID 54612792) has the molecular formula C18H14N4 and a molecular weight of 286.34 g/mol. Its IUPAC name is 2,9,11,12-tetrazapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),3,5,7,9,11,17,19,21-nonaene.

Molecular Properties

Compound Name2,9,11,12-tetrazapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),3,5,7,9,11,17,19,21-nonaene
PubChem CID54612792
Molecular FormulaC18H14N4
Molecular Weight286.34 g/mol
Exact Mass286.12
IUPAC Name2,9,11,12-tetrazapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),3,5,7,9,11,17,19,21-nonaene
SMILESc1ccc2c(c1)CCCc1nnc3nc4ccccc4n3c1-2
InChIInChI=1S/C18H14N4/c1-2-8-13-12(6-1)7-5-10-15-17(13)22-16-11-4-3-9-14(16)19-18(22)21-20-15/h1-4,6,8-9,11H,5,7,10H2
InChIKeyVFVFEMPHDGMDFQ-UHFFFAOYSA-N
XLogP3.43
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,9,11,12-tetrazapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),3,5,7,9,11,17,19,21-nonaene?
The IUPAC name of 2,9,11,12-tetrazapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),3,5,7,9,11,17,19,21-nonaene (CID 54612792) is 2,9,11,12-tetrazapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),3,5,7,9,11,17,19,21-nonaene.
What is the SMILES notation for 2,9,11,12-tetrazapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),3,5,7,9,11,17,19,21-nonaene?
The canonical SMILES for 2,9,11,12-tetrazapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),3,5,7,9,11,17,19,21-nonaene is c1ccc2c(c1)CCCc1nnc3nc4ccccc4n3c1-2.
What is the InChIKey of 2,9,11,12-tetrazapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),3,5,7,9,11,17,19,21-nonaene?
The InChIKey is VFVFEMPHDGMDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4/c1-2-8-13-12(6-1)7-5-10-15-17(13)22-16-11-4-3-9-14(16)19-18(22)21-20-15/h1-4,6,8-9,11H,5,7,10H2.
What are the key properties of 2,9,11,12-tetrazapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),3,5,7,9,11,17,19,21-nonaene?
2,9,11,12-tetrazapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),3,5,7,9,11,17,19,21-nonaene has a molecular weight of 286.34 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9,11,12-tetrazapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),3,5,7,9,11,17,19,21-nonaene is sourced from PubChem (CID 54612792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).