12-[1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

C57H34N4O — CID 164714880

About 12-[1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

12-[1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (PubChem CID 164714880) has the molecular formula C57H34N4O and a molecular weight of 790.93 g/mol. Its IUPAC name is 12-[1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 12-[1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
• PubChem CID: 164714880
• Molecular Formula: C57H34N4O
• Molecular Weight: 790.93 g/mol
• Exact Mass: 790.27
• IUPAC Name: 12-[1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4c(-n5c6cc7ccccc7cc6c6cc7ccccc7cc65)ccc5oc6cc7ccccc7cc6c45)n3)c2)cc1
• InChI: InChI=1S/C57H34N4O/c1-3-14-35(15-4-1)37-24-13-25-44(28-37)56-58-55(36-16-5-2-6-17-36)59-57(60-56)54-48(26-27-51-53(54)47-31-40-20-9-12-23-43(40)34-52(47)62-51)61-49-32-41-21-10-7-18-38(41)29-45(49)46-30-39-19-8-11-22-42(39)33-50(46)61/h1-34H
• InChIKey: YZHMHIGFFLSELP-UHFFFAOYSA-N
• XLogP: 15.00
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.93
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The IUPAC name of 12-[1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (CID 164714880) is 12-[1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

What is the SMILES notation for 12-[1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The canonical SMILES for 12-[1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4c(-n5c6cc7ccccc7cc6c6cc7ccccc7cc65)ccc5oc6cc7ccccc7cc6c45)n3)c2)cc1.

What is the InChIKey of 12-[1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The InChIKey is YZHMHIGFFLSELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N4O/c1-3-14-35(15-4-1)37-24-13-25-44(28-37)56-58-55(36-16-5-2-6-17-36)59-57(60-56)54-48(26-27-51-53(54)47-31-40-20-9-12-23-43(40)34-52(47)62-51)61-49-32-41-21-10-7-18-38(41)29-45(49)46-30-39-19-8-11-22-42(39)33-50(46)61/h1-34H.

What are the key properties of 12-[1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

12-[1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene has a molecular weight of 790.93 g/mol, XLogP of 15.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[1-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is sourced from PubChem (CID 164714880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).