12-[11-[6-(2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

C53H32N4O — CID 163983136

About 12-[11-[6-(2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

12-[11-[6-(2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (PubChem CID 163983136) has the molecular formula C53H32N4O and a molecular weight of 740.87 g/mol. Its IUPAC name is 12-[11-[6-(2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[11-[6-(2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
• PubChem CID: 163983136
• Molecular Formula: C53H32N4O
• Molecular Weight: 740.87 g/mol
• Exact Mass: 740.26
• IUPAC Name: 12-[11-[6-(2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
• SMILES: C1=Cc2c1cccc2C1=NC(c2ccccc2)=NC(c2c3ccccc3cc3oc4ccc(-n5c6cc7ccccc7cc6c6ccc7ccccc7c65)cc4c23)N1
• InChI: InChI=1S/C53H32N4O/c1-2-12-33(13-3-1)51-54-52(42-20-10-17-31-21-24-38(31)42)56-53(55-51)49-39-18-8-7-16-36(39)29-47-48(49)44-30-37(23-26-46(44)58-47)57-45-28-35-15-5-4-14-34(35)27-43(45)41-25-22-32-11-6-9-19-40(32)50(41)57/h1-30,53H,(H,54,55,56)
• InChIKey: TTZKWBBXIZDWJW-UHFFFAOYSA-N
• XLogP: 13.12
• TPSA: 54.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.87
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[11-[6-(2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The IUPAC name of 12-[11-[6-(2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (CID 163983136) is 12-[11-[6-(2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

What is the SMILES notation for 12-[11-[6-(2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The canonical SMILES for 12-[11-[6-(2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is C1=Cc2c1cccc2C1=NC(c2ccccc2)=NC(c2c3ccccc3cc3oc4ccc(-n5c6cc7ccccc7cc6c6ccc7ccccc7c65)cc4c23)N1.

What is the InChIKey of 12-[11-[6-(2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The InChIKey is TTZKWBBXIZDWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4O/c1-2-12-33(13-3-1)51-54-52(42-20-10-17-31-21-24-38(31)42)56-53(55-51)49-39-18-8-7-16-36(39)29-47-48(49)44-30-37(23-26-46(44)58-47)57-45-28-35-15-5-4-14-34(35)27-43(45)41-25-22-32-11-6-9-19-40(32)50(41)57/h1-30,53H,(H,54,55,56).

What are the key properties of 12-[11-[6-(2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

12-[11-[6-(2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene has a molecular weight of 740.87 g/mol, XLogP of 13.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[11-[6-(2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is sourced from PubChem (CID 163983136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).