2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile

C53H29N7O — CID 121400436

About 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile

2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile (PubChem CID 121400436) has the molecular formula C53H29N7O and a molecular weight of 779.86 g/mol. Its IUPAC name is 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile
• PubChem CID: 121400436
• Molecular Formula: C53H29N7O
• Molecular Weight: 779.86 g/mol
• Exact Mass: 779.24
• IUPAC Name: 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(-n2c3ccccc3c3c4oc5c(ccc6c5c5ccccc5n6-c5ccccc5)c4ccc32)cc(C#N)c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C53H29N7O/c54-30-34-28-37(29-35(31-55)46(34)53-57-51(32-14-4-1-5-15-32)56-52(58-53)33-16-6-2-7-17-33)60-43-23-13-11-21-41(43)48-45(60)27-25-39-38-24-26-44-47(49(38)61-50(39)48)40-20-10-12-22-42(40)59(44)36-18-8-3-9-19-36/h1-29H
• InChIKey: CRUQIZIQIFXGGW-UHFFFAOYSA-N
• XLogP: 12.71
• TPSA: 109.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.86
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile?

The IUPAC name of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile (CID 121400436) is 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile.

What is the SMILES notation for 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile?

The canonical SMILES for 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile is N#Cc1cc(-n2c3ccccc3c3c4oc5c(ccc6c5c5ccccc5n6-c5ccccc5)c4ccc32)cc(C#N)c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile?

The InChIKey is CRUQIZIQIFXGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H29N7O/c54-30-34-28-37(29-35(31-55)46(34)53-57-51(32-14-4-1-5-15-32)56-52(58-53)33-16-6-2-7-17-33)60-43-23-13-11-21-41(43)48-45(60)27-25-39-38-24-26-44-47(49(38)61-50(39)48)40-20-10-12-22-42(40)59(44)36-18-8-3-9-19-36/h1-29H.

What are the key properties of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile?

2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile has a molecular weight of 779.86 g/mol, XLogP of 12.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 121400436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).