5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]benzene-1,3-dicarbonitrile;6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalene-2-carbonitrile;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalen-1-yl]benzonitrile;4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalen-1-yl]benzonitrile

C193H109N17O4 — CID 165065520

About 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]benzene-1,3-dicarbonitrile;6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalene-2-carbonitrile;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalen-1-yl]benzonitrile;4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalen-1-yl]benzonitrile

5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]benzene-1,3-dicarbonitrile;6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalene-2-carbonitrile;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalen-1-yl]benzonitrile;4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalen-1-yl]benzonitrile (PubChem CID 165065520) has the molecular formula C193H109N17O4 and a molecular weight of 2730.11 g/mol. Its IUPAC name is 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]benzene-1,3-dicarbonitrile;6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalene-2-carbonitrile;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalen-1-yl]benzonitrile;4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalen-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]benzene-1,3-dicarbonitrile;6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalene-2-carbonitrile;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalen-1-yl]benzonitrile;4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalen-1-yl]benzonitrile
• PubChem CID: 165065520
• Molecular Formula: C193H109N17O4
• Molecular Weight: 2730.11 g/mol
• Exact Mass: 2727.88
• IUPAC Name: 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]benzene-1,3-dicarbonitrile;6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalene-2-carbonitrile;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalen-1-yl]benzonitrile;4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalen-1-yl]benzonitrile
• SMILES: N#Cc1cc(C#N)cc(-c2ccc3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4oc5ccccc5c4c3c2)c1.N#Cc1ccc(-c2ccc(-c3ccc4c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5c5oc6ccccc6c5c4c3)c3ccccc23)cc1.N#Cc1ccc2cc(-c3ccc4c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5c5oc6ccccc6c5c4c3)ccc2c1.N#Cc1cccc(-c2ccc(-c3ccc4c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5c5oc6ccccc6c5c4c3)c3ccccc23)c1
• InChI: InChI=1S/2C52H30N4O.C46H26N4O.C43H23N5O/c53-31-32-12-11-17-35(28-32)38-26-27-39(41-19-8-7-18-40(38)41)36-22-24-42-43-25-23-37(30-46(43)49-48(45(42)29-36)44-20-9-10-21-47(44)57-49)52-55-50(33-13-3-1-4-14-33)54-51(56-52)34-15-5-2-6-16-34;53-31-32-19-21-33(22-20-32)38-27-28-39(41-16-8-7-15-40(38)41)36-23-25-42-43-26-24-37(30-46(43)49-48(45(42)29-36)44-17-9-10-18-47(44)57-49)52-55-50(34-11-3-1-4-12-34)54-51(56-52)35-13-5-2-6-14-35;47-27-28-15-16-32-24-33(18-17-31(32)23-28)34-19-21-36-37-22-20-35(26-40(37)43-42(39(36)25-34)38-13-7-8-14-41(38)51-43)46-49-44(29-9-3-1-4-10-29)48-45(50-46)30-11-5-2-6-12-30;44-24-26-19-27(25-45)21-32(20-26)30-15-17-33-34-18-16-31(23-37(34)40-39(36(33)22-30)35-13-7-8-14-38(35)49-40)43-47-41(28-9-3-1-4-10-28)46-42(48-43)29-11-5-2-6-12-29/h2*1-30H;1-26H;1-23H
• InChIKey: RWTOXFSHISGRCY-UHFFFAOYSA-N
• XLogP: 49.13
• TPSA: 326.19 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 214
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2730.11
LogP ≤ 5	49.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]benzene-1,3-dicarbonitrile;6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalene-2-carbonitrile;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalen-1-yl]benzonitrile;4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalen-1-yl]benzonitrile?

The IUPAC name of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]benzene-1,3-dicarbonitrile;6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalene-2-carbonitrile;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalen-1-yl]benzonitrile;4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalen-1-yl]benzonitrile (CID 165065520) is 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]benzene-1,3-dicarbonitrile;6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalene-2-carbonitrile;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalen-1-yl]benzonitrile;4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalen-1-yl]benzonitrile.

What is the SMILES notation for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]benzene-1,3-dicarbonitrile;6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalene-2-carbonitrile;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalen-1-yl]benzonitrile;4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalen-1-yl]benzonitrile?

The canonical SMILES for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]benzene-1,3-dicarbonitrile;6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalene-2-carbonitrile;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalen-1-yl]benzonitrile;4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalen-1-yl]benzonitrile is N#Cc1cc(C#N)cc(-c2ccc3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4oc5ccccc5c4c3c2)c1.N#Cc1ccc(-c2ccc(-c3ccc4c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5c5oc6ccccc6c5c4c3)c3ccccc23)cc1.N#Cc1ccc2cc(-c3ccc4c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5c5oc6ccccc6c5c4c3)ccc2c1.N#Cc1cccc(-c2ccc(-c3ccc4c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5c5oc6ccccc6c5c4c3)c3ccccc23)c1.

What is the InChIKey of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]benzene-1,3-dicarbonitrile;6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalene-2-carbonitrile;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalen-1-yl]benzonitrile;4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalen-1-yl]benzonitrile?

The InChIKey is RWTOXFSHISGRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C52H30N4O.C46H26N4O.C43H23N5O/c53-31-32-12-11-17-35(28-32)38-26-27-39(41-19-8-7-18-40(38)41)36-22-24-42-43-25-23-37(30-46(43)49-48(45(42)29-36)44-20-9-10-21-47(44)57-49)52-55-50(33-13-3-1-4-14-33)54-51(56-52)34-15-5-2-6-16-34;53-31-32-19-21-33(22-20-32)38-27-28-39(41-16-8-7-15-40(38)41)36-23-25-42-43-26-24-37(30-46(43)49-48(45(42)29-36)44-17-9-10-18-47(44)57-49)52-55-50(34-11-3-1-4-12-34)54-51(56-52)35-13-5-2-6-14-35;47-27-28-15-16-32-24-33(18-17-31(32)23-28)34-19-21-36-37-22-20-35(26-40(37)43-42(39(36)25-34)38-13-7-8-14-41(38)51-43)46-49-44(29-9-3-1-4-10-29)48-45(50-46)30-11-5-2-6-12-30;44-24-26-19-27(25-45)21-32(20-26)30-15-17-33-34-18-16-31(23-37(34)40-39(36(33)22-30)35-13-7-8-14-38(35)49-40)43-47-41(28-9-3-1-4-10-28)46-42(48-43)29-11-5-2-6-12-29/h2*1-30H;1-26H;1-23H.

What are the key properties of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]benzene-1,3-dicarbonitrile;6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalene-2-carbonitrile;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalen-1-yl]benzonitrile;4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalen-1-yl]benzonitrile?

5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]benzene-1,3-dicarbonitrile;6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalene-2-carbonitrile;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalen-1-yl]benzonitrile;4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalen-1-yl]benzonitrile has a molecular weight of 2730.11 g/mol, XLogP of 49.13, 18 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]benzene-1,3-dicarbonitrile;6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalene-2-carbonitrile;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalen-1-yl]benzonitrile;4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-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]naphthalen-1-yl]benzonitrile is sourced from PubChem (CID 165065520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).