2-dibenzofuran-3-yl-4-[3-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-6-phenyl-1,3,5-triazine;4-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile;4-[3-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile

C168H94N12O6 — CID 165005076

About 2-dibenzofuran-3-yl-4-[3-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-6-phenyl-1,3,5-triazine;4-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile;4-[3-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile

2-dibenzofuran-3-yl-4-[3-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-6-phenyl-1,3,5-triazine;4-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile;4-[3-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile (PubChem CID 165005076) has the molecular formula C168H94N12O6 and a molecular weight of 2376.68 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-4-[3-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-6-phenyl-1,3,5-triazine;4-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile;4-[3-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-dibenzofuran-3-yl-4-[3-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-6-phenyl-1,3,5-triazine;4-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile;4-[3-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile
• PubChem CID: 165005076
• Molecular Formula: C168H94N12O6
• Molecular Weight: 2376.68 g/mol
• Exact Mass: 2374.74
• IUPAC Name: 2-dibenzofuran-3-yl-4-[3-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-6-phenyl-1,3,5-triazine;4-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile;4-[3-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc3c4ccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc8c(c7)oc7ccccc78)n6)c5)cc4c4oc5ccccc5c4c3c2)cc1.N#Cc1ccc(-c2cccc(-c3ccc4c5ccc(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccc9c(c8)oc8ccccc89)n7)c6)cc5c5oc6ccccc6c5c4c3)c2)cc1.[C-]#[N+]c1cccc(-c2ccc3c4ccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc8c(c7)oc7ccccc78)n6)c5)cc4c4oc5ccccc5c4c3c2)c1
• InChI: InChI=1S/C60H34N4O2.2C54H30N4O2/c61-35-36-20-22-37(23-21-36)39-12-8-13-40(30-39)42-24-27-46-47-28-25-43(33-52(47)57-56(51(46)32-42)50-17-5-7-19-54(50)66-57)41-14-9-15-44(31-41)59-62-58(38-10-2-1-3-11-38)63-60(64-59)45-26-29-49-48-16-4-6-18-53(48)65-55(49)34-45;1-55-39-16-10-14-34(28-39)35-21-24-40-41-25-22-36(30-46(41)51-50(45(40)29-35)44-18-6-8-20-48(44)60-51)33-13-9-15-37(27-33)53-56-52(32-11-3-2-4-12-32)57-54(58-53)38-23-26-43-42-17-5-7-19-47(42)59-49(43)31-38;55-31-32-17-19-33(20-18-32)36-21-24-40-41-25-22-37(29-46(41)51-50(45(40)28-36)44-14-5-7-16-48(44)60-51)35-11-8-12-38(27-35)53-56-52(34-9-2-1-3-10-34)57-54(58-53)39-23-26-43-42-13-4-6-15-47(42)59-49(43)30-39/h1-34H;2-31H;1-30H
• InChIKey: IVGLZEWPJCGLDF-UHFFFAOYSA-N
• XLogP: 44.90
• TPSA: 246.79 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2376.68
LogP ≤ 5	44.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-3-yl-4-[3-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-6-phenyl-1,3,5-triazine;4-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile;4-[3-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile?

The IUPAC name of 2-dibenzofuran-3-yl-4-[3-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-6-phenyl-1,3,5-triazine;4-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile;4-[3-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile (CID 165005076) is 2-dibenzofuran-3-yl-4-[3-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-6-phenyl-1,3,5-triazine;4-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile;4-[3-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile.

What is the SMILES notation for 2-dibenzofuran-3-yl-4-[3-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-6-phenyl-1,3,5-triazine;4-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile;4-[3-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile?

The canonical SMILES for 2-dibenzofuran-3-yl-4-[3-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-6-phenyl-1,3,5-triazine;4-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile;4-[3-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc3c4ccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc8c(c7)oc7ccccc78)n6)c5)cc4c4oc5ccccc5c4c3c2)cc1.N#Cc1ccc(-c2cccc(-c3ccc4c5ccc(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccc9c(c8)oc8ccccc89)n7)c6)cc5c5oc6ccccc6c5c4c3)c2)cc1.[C-]#[N+]c1cccc(-c2ccc3c4ccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc8c(c7)oc7ccccc78)n6)c5)cc4c4oc5ccccc5c4c3c2)c1.

What is the InChIKey of 2-dibenzofuran-3-yl-4-[3-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-6-phenyl-1,3,5-triazine;4-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile;4-[3-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile?

The InChIKey is IVGLZEWPJCGLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H34N4O2.2C54H30N4O2/c61-35-36-20-22-37(23-21-36)39-12-8-13-40(30-39)42-24-27-46-47-28-25-43(33-52(47)57-56(51(46)32-42)50-17-5-7-19-54(50)66-57)41-14-9-15-44(31-41)59-62-58(38-10-2-1-3-11-38)63-60(64-59)45-26-29-49-48-16-4-6-18-53(48)65-55(49)34-45;1-55-39-16-10-14-34(28-39)35-21-24-40-41-25-22-36(30-46(41)51-50(45(40)29-35)44-18-6-8-20-48(44)60-51)33-13-9-15-37(27-33)53-56-52(32-11-3-2-4-12-32)57-54(58-53)38-23-26-43-42-17-5-7-19-47(42)59-49(43)31-38;55-31-32-17-19-33(20-18-32)36-21-24-40-41-25-22-37(29-46(41)51-50(45(40)28-36)44-14-5-7-16-48(44)60-51)35-11-8-12-38(27-35)53-56-52(34-9-2-1-3-10-34)57-54(58-53)39-23-26-43-42-13-4-6-15-47(42)59-49(43)30-39/h1-34H;2-31H;1-30H.

What are the key properties of 2-dibenzofuran-3-yl-4-[3-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-6-phenyl-1,3,5-triazine;4-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile;4-[3-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile?

2-dibenzofuran-3-yl-4-[3-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-6-phenyl-1,3,5-triazine;4-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile;4-[3-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile has a molecular weight of 2376.68 g/mol, XLogP of 44.90, 16 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-3-yl-4-[3-[11-(3-isocyanophenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-4-yl]phenyl]-6-phenyl-1,3,5-triazine;4-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile;4-[3-[4-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile is sourced from PubChem (CID 165005076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).