9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-16-phenyl-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaene

C54H38N4O — CID 166874926

About 9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-16-phenyl-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaene

9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-16-phenyl-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaene (PubChem CID 166874926) has the molecular formula C54H38N4O and a molecular weight of 758.92 g/mol. Its IUPAC name is 9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-16-phenyl-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaene.

Molecular Properties

• Compound Name: 9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-16-phenyl-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaene
• PubChem CID: 166874926
• Molecular Formula: C54H38N4O
• Molecular Weight: 758.92 g/mol
• Exact Mass: 758.30
• IUPAC Name: 9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-16-phenyl-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaene
• SMILES: C1=CC(c2nc(-c3ccccc3)nc(-c3cccc4c3oc3ccccc34)n2)CC=C1n1c2ccccc2c2c3c(ccc21)CCC(c1ccccc1)c1ccccc1-3
• InChI: InChI=1S/C54H38N4O/c1-3-14-34(15-4-1)39-32-28-35-29-33-47-50(49(35)42-20-8-7-18-40(39)42)44-21-9-11-24-46(44)58(47)38-30-26-37(27-31-38)53-55-52(36-16-5-2-6-17-36)56-54(57-53)45-23-13-22-43-41-19-10-12-25-48(41)59-51(43)45/h1-26,29-31,33,37,39H,27-28,32H2
• InChIKey: PAOCMUQHIPLUOQ-UHFFFAOYSA-N
• XLogP: 13.54
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.92
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-16-phenyl-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaene?

The IUPAC name of 9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-16-phenyl-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaene (CID 166874926) is 9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-16-phenyl-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaene.

What is the SMILES notation for 9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-16-phenyl-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaene?

The canonical SMILES for 9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-16-phenyl-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaene is C1=CC(c2nc(-c3ccccc3)nc(-c3cccc4c3oc3ccccc34)n2)CC=C1n1c2ccccc2c2c3c(ccc21)CCC(c1ccccc1)c1ccccc1-3.

What is the InChIKey of 9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-16-phenyl-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaene?

The InChIKey is PAOCMUQHIPLUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38N4O/c1-3-14-34(15-4-1)39-32-28-35-29-33-47-50(49(35)42-20-8-7-18-40(39)42)44-21-9-11-24-46(44)58(47)38-30-26-37(27-31-38)53-55-52(36-16-5-2-6-17-36)56-54(57-53)45-23-13-22-43-41-19-10-12-25-48(41)59-51(43)45/h1-26,29-31,33,37,39H,27-28,32H2.

What are the key properties of 9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-16-phenyl-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaene?

9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-16-phenyl-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaene has a molecular weight of 758.92 g/mol, XLogP of 13.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-16-phenyl-9-azapentacyclo[11.9.0.02,10.03,8.017,22]docosa-1(13),2(10),3,5,7,11,17,19,21-nonaene is sourced from PubChem (CID 166874926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).