12-(4-dibenzofuran-2-yl-6-dibenzofuran-3-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

C47H26N4O2 — CID 155789299

About 12-(4-dibenzofuran-2-yl-6-dibenzofuran-3-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

12-(4-dibenzofuran-2-yl-6-dibenzofuran-3-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (PubChem CID 155789299) has the molecular formula C47H26N4O2 and a molecular weight of 678.75 g/mol. Its IUPAC name is 12-(4-dibenzofuran-2-yl-6-dibenzofuran-3-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

Molecular Properties

• Compound Name: 12-(4-dibenzofuran-2-yl-6-dibenzofuran-3-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
• PubChem CID: 155789299
• Molecular Formula: C47H26N4O2
• Molecular Weight: 678.75 g/mol
• Exact Mass: 678.21
• IUPAC Name: 12-(4-dibenzofuran-2-yl-6-dibenzofuran-3-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
• SMILES: c1ccc2c3c(ccc2c1)-c1cccc2cccc(c12)N3c1nc(-c2ccc3c(c2)oc2ccccc23)nc(-c2ccc3oc4ccccc4c3c2)n1
• InChI: InChI=1S/C47H26N4O2/c1-2-12-31-27(9-1)19-23-36-35-15-7-10-28-11-8-16-38(43(28)35)51(44(31)36)47-49-45(29-21-24-41-37(25-29)33-14-4-6-18-40(33)52-41)48-46(50-47)30-20-22-34-32-13-3-5-17-39(32)53-42(34)26-30/h1-26H
• InChIKey: CRZLZHJUPPISNC-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-2-yl-6-dibenzofuran-3-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The IUPAC name of 12-(4-dibenzofuran-2-yl-6-dibenzofuran-3-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (CID 155789299) is 12-(4-dibenzofuran-2-yl-6-dibenzofuran-3-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

What is the SMILES notation for 12-(4-dibenzofuran-2-yl-6-dibenzofuran-3-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The canonical SMILES for 12-(4-dibenzofuran-2-yl-6-dibenzofuran-3-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is c1ccc2c3c(ccc2c1)-c1cccc2cccc(c12)N3c1nc(-c2ccc3c(c2)oc2ccccc23)nc(-c2ccc3oc4ccccc4c3c2)n1.

What is the InChIKey of 12-(4-dibenzofuran-2-yl-6-dibenzofuran-3-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

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

What are the key properties of 12-(4-dibenzofuran-2-yl-6-dibenzofuran-3-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

12-(4-dibenzofuran-2-yl-6-dibenzofuran-3-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]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-2-yl-6-dibenzofuran-3-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is sourced from PubChem (CID 155789299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).