5,9-diamino-7,10-diphenyl-1,4-diazatricyclo[5.2.1.04,10]deca-5,8-diene-6,8-dicarbonitrile

C22H18N6 — CID 1275920

IUPAC5,9-diamino-7,10-diphenyl-1,4-diazatricyclo[5.2.1.04,10]deca-5,8-diene-6,8-dicarbonitrile
SMILESN#CC1=C(N)N2CCN3C(N)=C(C#N)C1(c1ccccc1)C23c1ccccc1
InChIInChI=1S/C22H18N6/c23-13-17-19(25)27-11-12-28-20(26)18(14-24)21(17,15-7-3-1-4-8-15)22(27,28)16-9-5-2-6-10-16/h1-10H,11-12,25-26H2
InChIKeyGBDWIENVDYYIFR-UHFFFAOYSA-N
MW366.43 g/mol
LogP1.81
Rot. Bonds2

About 5,9-diamino-7,10-diphenyl-1,4-diazatricyclo[5.2.1.04,10]deca-5,8-diene-6,8-dicarbonitrile

5,9-diamino-7,10-diphenyl-1,4-diazatricyclo[5.2.1.04,10]deca-5,8-diene-6,8-dicarbonitrile (PubChem CID 1275920) has the molecular formula C22H18N6 and a molecular weight of 366.43 g/mol. Its IUPAC name is 5,9-diamino-7,10-diphenyl-1,4-diazatricyclo[5.2.1.04,10]deca-5,8-diene-6,8-dicarbonitrile.

Molecular Properties

Compound Name5,9-diamino-7,10-diphenyl-1,4-diazatricyclo[5.2.1.04,10]deca-5,8-diene-6,8-dicarbonitrile
PubChem CID1275920
Molecular FormulaC22H18N6
Molecular Weight366.43 g/mol
Exact Mass366.16
IUPAC Name5,9-diamino-7,10-diphenyl-1,4-diazatricyclo[5.2.1.04,10]deca-5,8-diene-6,8-dicarbonitrile
SMILESN#CC1=C(N)N2CCN3C(N)=C(C#N)C1(c1ccccc1)C23c1ccccc1
InChIInChI=1S/C22H18N6/c23-13-17-19(25)27-11-12-28-20(26)18(14-24)21(17,15-7-3-1-4-8-15)22(27,28)16-9-5-2-6-10-16/h1-10H,11-12,25-26H2
InChIKeyGBDWIENVDYYIFR-UHFFFAOYSA-N
XLogP1.81
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,9-diamino-7,10-diphenyl-1,4-diazatricyclo[5.2.1.04,10]deca-5,8-diene-6,8-dicarbonitrile?
The IUPAC name of 5,9-diamino-7,10-diphenyl-1,4-diazatricyclo[5.2.1.04,10]deca-5,8-diene-6,8-dicarbonitrile (CID 1275920) is 5,9-diamino-7,10-diphenyl-1,4-diazatricyclo[5.2.1.04,10]deca-5,8-diene-6,8-dicarbonitrile.
What is the SMILES notation for 5,9-diamino-7,10-diphenyl-1,4-diazatricyclo[5.2.1.04,10]deca-5,8-diene-6,8-dicarbonitrile?
The canonical SMILES for 5,9-diamino-7,10-diphenyl-1,4-diazatricyclo[5.2.1.04,10]deca-5,8-diene-6,8-dicarbonitrile is N#CC1=C(N)N2CCN3C(N)=C(C#N)C1(c1ccccc1)C23c1ccccc1.
What is the InChIKey of 5,9-diamino-7,10-diphenyl-1,4-diazatricyclo[5.2.1.04,10]deca-5,8-diene-6,8-dicarbonitrile?
The InChIKey is GBDWIENVDYYIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6/c23-13-17-19(25)27-11-12-28-20(26)18(14-24)21(17,15-7-3-1-4-8-15)22(27,28)16-9-5-2-6-10-16/h1-10H,11-12,25-26H2.
What are the key properties of 5,9-diamino-7,10-diphenyl-1,4-diazatricyclo[5.2.1.04,10]deca-5,8-diene-6,8-dicarbonitrile?
5,9-diamino-7,10-diphenyl-1,4-diazatricyclo[5.2.1.04,10]deca-5,8-diene-6,8-dicarbonitrile has a molecular weight of 366.43 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-diamino-7,10-diphenyl-1,4-diazatricyclo[5.2.1.04,10]deca-5,8-diene-6,8-dicarbonitrile is sourced from PubChem (CID 1275920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).