2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile

C52H30N6O — CID 140957430

About 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile

2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile (PubChem CID 140957430) 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-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile
• PubChem CID: 140957430
• 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-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile
• SMILES: N#Cc1cc(-n2c3ccccc3c3c2ccc2c4c5oc6ccccc6c5ccc4n(-c4ccccc4)c23)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C52H30N6O/c53-31-34-30-36(24-25-37(34)52-55-50(32-14-4-1-5-15-32)54-51(56-52)33-16-6-2-7-17-33)57-42-22-12-10-21-40(42)46-43(57)29-27-41-47-44(58(48(41)46)35-18-8-3-9-19-35)28-26-39-38-20-11-13-23-45(38)59-49(39)47/h1-30H
• InChIKey: PCSWWFSMBFRWFI-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-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile?

The IUPAC name of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile (CID 140957430) is 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile.

What is the SMILES notation for 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile?

The canonical SMILES for 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile is N#Cc1cc(-n2c3ccccc3c3c2ccc2c4c5oc6ccccc6c5ccc4n(-c4ccccc4)c23)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile?

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

What are the key properties of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile?

2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-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-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile is sourced from PubChem (CID 140957430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).