12-[7-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene

C51H36N4O — CID 156553818

About 12-[7-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene

12-[7-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene (PubChem CID 156553818) has the molecular formula C51H36N4O and a molecular weight of 720.88 g/mol. Its IUPAC name is 12-[7-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene.

Molecular Properties

• Compound Name: 12-[7-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene
• PubChem CID: 156553818
• Molecular Formula: C51H36N4O
• Molecular Weight: 720.88 g/mol
• Exact Mass: 720.29
• IUPAC Name: 12-[7-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene
• SMILES: C1=CC2C(c3ccccc31)c1c(ccc3ccccc13)N2c1ccc(C2NC(c3ccccc3)=NC(c3ccccc3)N2)c2c1oc1c3ccccc3ccc12
• InChI: InChI=1S/C51H36N4O/c1-3-16-34(17-4-1)49-52-50(35-18-5-2-6-19-35)54-51(53-49)40-27-30-43(48-44(40)39-26-23-33-15-9-12-22-38(33)47(39)56-48)55-41-28-24-31-13-7-10-20-36(31)45(41)46-37-21-11-8-14-32(37)25-29-42(46)55/h1-30,41,45,49,51,53H,(H,52,54)
• InChIKey: NJNRASCYGPUGDG-UHFFFAOYSA-N
• XLogP: 11.91
• TPSA: 52.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.88
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[7-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene?

The IUPAC name of 12-[7-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene (CID 156553818) is 12-[7-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene.

What is the SMILES notation for 12-[7-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene?

The canonical SMILES for 12-[7-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene is C1=CC2C(c3ccccc31)c1c(ccc3ccccc13)N2c1ccc(C2NC(c3ccccc3)=NC(c3ccccc3)N2)c2c1oc1c3ccccc3ccc12.

What is the InChIKey of 12-[7-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene?

The InChIKey is NJNRASCYGPUGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N4O/c1-3-16-34(17-4-1)49-52-50(35-18-5-2-6-19-35)54-51(53-49)40-27-30-43(48-44(40)39-26-23-33-15-9-12-22-38(33)47(39)56-48)55-41-28-24-31-13-7-10-20-36(31)45(41)46-37-21-11-8-14-32(37)25-29-42(46)55/h1-30,41,45,49,51,53H,(H,52,54).

What are the key properties of 12-[7-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene?

12-[7-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene has a molecular weight of 720.88 g/mol, XLogP of 11.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[7-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene is sourced from PubChem (CID 156553818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).