2,13-dipyridin-2-yl-1,2,12,13-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,10,15,17,19,21-octaene

C28H22N6 — CID 10527179

IUPAC2,13-dipyridin-2-yl-1,2,12,13-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,10,15,17,19,21-octaene
SMILESC1=CN2C(c3ccccc31)N(c1ccccn1)N1C=Cc3ccccc3C1N2c1ccccn1
InChIInChI=1S/C28H22N6/c1-3-11-23-21(9-1)15-19-31-27(23)33(25-13-5-7-17-29-25)32-20-16-22-10-2-4-12-24(22)28(32)34(31)26-14-6-8-18-30-26/h1-20,27-28H
InChIKeyLXJJEEBAFXRCPP-UHFFFAOYSA-N
MW442.53 g/mol
LogP5.60
Rot. Bonds2

About 2,13-dipyridin-2-yl-1,2,12,13-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,10,15,17,19,21-octaene

2,13-dipyridin-2-yl-1,2,12,13-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,10,15,17,19,21-octaene (PubChem CID 10527179) has the molecular formula C28H22N6 and a molecular weight of 442.53 g/mol. Its IUPAC name is 2,13-dipyridin-2-yl-1,2,12,13-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,10,15,17,19,21-octaene.

Molecular Properties

Compound Name2,13-dipyridin-2-yl-1,2,12,13-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,10,15,17,19,21-octaene
PubChem CID10527179
Molecular FormulaC28H22N6
Molecular Weight442.53 g/mol
Exact Mass442.19
IUPAC Name2,13-dipyridin-2-yl-1,2,12,13-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,10,15,17,19,21-octaene
SMILESC1=CN2C(c3ccccc31)N(c1ccccn1)N1C=Cc3ccccc3C1N2c1ccccn1
InChIInChI=1S/C28H22N6/c1-3-11-23-21(9-1)15-19-31-27(23)33(25-13-5-7-17-29-25)32-20-16-22-10-2-4-12-24(22)28(32)34(31)26-14-6-8-18-30-26/h1-20,27-28H
InChIKeyLXJJEEBAFXRCPP-UHFFFAOYSA-N
XLogP5.60
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,13-dipyridin-2-yl-1,2,12,13-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,10,15,17,19,21-octaene with MolForge

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Related Compounds

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CID 15079635
1-[2-(4-Phenylcyclohex-3-en-1-yl)ethyl]-4-pyridin-2-ylpiperazine
CID 15682881

Frequently Asked Questions

What is the IUPAC name of 2,13-dipyridin-2-yl-1,2,12,13-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,10,15,17,19,21-octaene?
The IUPAC name of 2,13-dipyridin-2-yl-1,2,12,13-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,10,15,17,19,21-octaene (CID 10527179) is 2,13-dipyridin-2-yl-1,2,12,13-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,10,15,17,19,21-octaene.
What is the SMILES notation for 2,13-dipyridin-2-yl-1,2,12,13-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,10,15,17,19,21-octaene?
The canonical SMILES for 2,13-dipyridin-2-yl-1,2,12,13-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,10,15,17,19,21-octaene is C1=CN2C(c3ccccc31)N(c1ccccn1)N1C=Cc3ccccc3C1N2c1ccccn1.
What is the InChIKey of 2,13-dipyridin-2-yl-1,2,12,13-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,10,15,17,19,21-octaene?
The InChIKey is LXJJEEBAFXRCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6/c1-3-11-23-21(9-1)15-19-31-27(23)33(25-13-5-7-17-29-25)32-20-16-22-10-2-4-12-24(22)28(32)34(31)26-14-6-8-18-30-26/h1-20,27-28H.
What are the key properties of 2,13-dipyridin-2-yl-1,2,12,13-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,10,15,17,19,21-octaene?
2,13-dipyridin-2-yl-1,2,12,13-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,10,15,17,19,21-octaene has a molecular weight of 442.53 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,13-dipyridin-2-yl-1,2,12,13-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,10,15,17,19,21-octaene is sourced from PubChem (CID 10527179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).