2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)benzonitrile

C52H30N6O — CID 154993436

About 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)benzonitrile

2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)benzonitrile (PubChem CID 154993436) has the molecular formula C52H30N6O and a molecular weight of 754.85 g/mol. Its IUPAC name is 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)benzonitrile
• PubChem CID: 154993436
• Molecular Formula: C52H30N6O
• Molecular Weight: 754.85 g/mol
• Exact Mass: 754.25
• IUPAC Name: 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)benzonitrile
• SMILES: N#Cc1cc(-n2c3ccccc3c3c4c5ccccc5oc4c4c(c5ccccc5n4-c4ccccc4)c32)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C52H30N6O/c53-31-34-30-36(28-29-37(34)52-55-50(32-16-4-1-5-17-32)54-51(56-52)33-18-6-2-7-19-33)58-41-25-13-10-22-38(41)44-45-40-24-12-15-27-43(40)59-49(45)48-46(47(44)58)39-23-11-14-26-42(39)57(48)35-20-8-3-9-21-35/h1-30H
• InChIKey: XRAPIVZQQQGPKR-UHFFFAOYSA-N
• XLogP: 12.84
• TPSA: 85.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.85
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)benzonitrile?

The IUPAC name of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)benzonitrile (CID 154993436) is 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)benzonitrile.

What is the SMILES notation for 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)benzonitrile?

The canonical SMILES for 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)benzonitrile is N#Cc1cc(-n2c3ccccc3c3c4c5ccccc5oc4c4c(c5ccccc5n4-c4ccccc4)c32)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)benzonitrile?

The InChIKey is XRAPIVZQQQGPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N6O/c53-31-34-30-36(28-29-37(34)52-55-50(32-16-4-1-5-17-32)54-51(56-52)33-18-6-2-7-19-33)58-41-25-13-10-22-38(41)44-45-40-24-12-15-27-43(40)59-49(45)48-46(47(44)58)39-23-11-14-26-42(39)57(48)35-20-8-3-9-21-35/h1-30H.

What are the key properties of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)benzonitrile?

2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)benzonitrile has a molecular weight of 754.85 g/mol, XLogP of 12.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)benzonitrile is sourced from PubChem (CID 154993436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).