12-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

C47H26N4O2 — CID 155789190

About 12-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

12-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (PubChem CID 155789190) has the molecular formula C47H26N4O2 and a molecular weight of 678.75 g/mol. Its IUPAC name is 12-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

Molecular Properties

• Compound Name: 12-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
• PubChem CID: 155789190
• Molecular Formula: C47H26N4O2
• Molecular Weight: 678.75 g/mol
• Exact Mass: 678.21
• IUPAC Name: 12-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
• SMILES: c1ccc2c3c(ccc2c1)N(c1nc(-c2ccc4c(c2)oc2ccccc24)nc(-c2cccc4c2oc2ccccc24)n1)c1cccc2cccc-3c12
• InChI: InChI=1S/C47H26N4O2/c1-2-13-30-27(10-1)23-25-38-43(30)35-17-7-11-28-12-8-19-37(42(28)35)51(38)47-49-45(29-22-24-33-31-14-3-5-20-39(31)52-41(33)26-29)48-46(50-47)36-18-9-16-34-32-15-4-6-21-40(32)53-44(34)36/h1-26H
• InChIKey: NMYABBVFOUSGOK-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 68.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.75
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The IUPAC name of 12-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (CID 155789190) is 12-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

What is the SMILES notation for 12-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The canonical SMILES for 12-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is c1ccc2c3c(ccc2c1)N(c1nc(-c2ccc4c(c2)oc2ccccc24)nc(-c2cccc4c2oc2ccccc24)n1)c1cccc2cccc-3c12.

What is the InChIKey of 12-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The InChIKey is NMYABBVFOUSGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H26N4O2/c1-2-13-30-27(10-1)23-25-38-43(30)35-17-7-11-28-12-8-19-37(42(28)35)51(38)47-49-45(29-22-24-33-31-14-3-5-20-39(31)52-41(33)26-29)48-46(50-47)36-18-9-16-34-32-15-4-6-21-40(32)53-44(34)36/h1-26H.

What are the key properties of 12-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

12-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene has a molecular weight of 678.75 g/mol, XLogP of 12.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is sourced from PubChem (CID 155789190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).