2,6-dipyridin-3-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

C26H16N6O — CID 4870740

About 2,6-dipyridin-3-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

2,6-dipyridin-3-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (PubChem CID 4870740) has the molecular formula C26H16N6O and a molecular weight of 428.46 g/mol. Its IUPAC name is 2,6-dipyridin-3-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.

Molecular Properties

• Compound Name: 2,6-dipyridin-3-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
• PubChem CID: 4870740
• Molecular Formula: C26H16N6O
• Molecular Weight: 428.46 g/mol
• Exact Mass: 428.14
• IUPAC Name: 2,6-dipyridin-3-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
• SMILES: c1cncc(-c2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)C4c2cccnc2)c1
• InChI: InChI=1S/C26H16N6O/c1-2-8-19-16(5-1)9-10-20-21(17-6-3-11-27-13-17)22-25-30-24(18-7-4-12-28-14-18)31-32(25)15-29-26(22)33-23(19)20/h1-15,21H
• InChIKey: JFPMSGBCNLKHCQ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 78.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.46
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,6-dipyridin-3-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?

The IUPAC name of 2,6-dipyridin-3-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (CID 4870740) is 2,6-dipyridin-3-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.

What is the SMILES notation for 2,6-dipyridin-3-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?

The canonical SMILES for 2,6-dipyridin-3-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is c1cncc(-c2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)C4c2cccnc2)c1.

What is the InChIKey of 2,6-dipyridin-3-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?

The InChIKey is JFPMSGBCNLKHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N6O/c1-2-8-19-16(5-1)9-10-20-21(17-6-3-11-27-13-17)22-25-30-24(18-7-4-12-28-14-18)31-32(25)15-29-26(22)33-23(19)20/h1-15,21H.

What are the key properties of 2,6-dipyridin-3-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?

2,6-dipyridin-3-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene has a molecular weight of 428.46 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dipyridin-3-yl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is sourced from PubChem (CID 4870740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).