6,9-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene

C20H12N2 — CID 87476732

IUPAC6,9-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
SMILESc1ccc2c(c1)ccc1c2ccc2c1ccc1nccnc12
InChIInChI=1S/C20H12N2/c1-2-4-14-13(3-1)5-6-16-15(14)7-8-18-17(16)9-10-19-20(18)22-12-11-21-19/h1-12H
InChIKeyPXFGIOVAXISSSA-UHFFFAOYSA-N
MW280.33 g/mol
LogP5.09
Rot. Bonds

About 6,9-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene

6,9-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene (PubChem CID 87476732) has the molecular formula C20H12N2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 6,9-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name6,9-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
PubChem CID87476732
Molecular FormulaC20H12N2
Molecular Weight280.33 g/mol
Exact Mass280.10
IUPAC Name6,9-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
SMILESc1ccc2c(c1)ccc1c2ccc2c1ccc1nccnc12
InChIInChI=1S/C20H12N2/c1-2-4-14-13(3-1)5-6-16-15(14)7-8-18-17(16)9-10-19-20(18)22-12-11-21-19/h1-12H
InChIKeyPXFGIOVAXISSSA-UHFFFAOYSA-N
XLogP5.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.33
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,9-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
The IUPAC name of 6,9-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene (CID 87476732) is 6,9-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene.
What is the SMILES notation for 6,9-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
The canonical SMILES for 6,9-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene is c1ccc2c(c1)ccc1c2ccc2c1ccc1nccnc12.
What is the InChIKey of 6,9-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
The InChIKey is PXFGIOVAXISSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2/c1-2-4-14-13(3-1)5-6-16-15(14)7-8-18-17(16)9-10-19-20(18)22-12-11-21-19/h1-12H.
What are the key properties of 6,9-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
6,9-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene has a molecular weight of 280.33 g/mol, XLogP of 5.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene is sourced from PubChem (CID 87476732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).