18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methylphenyl]-9-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-dodecaene

C52H33N5O — CID 154993650

About 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methylphenyl]-9-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-dodecaene

18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methylphenyl]-9-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-dodecaene (PubChem CID 154993650) has the molecular formula C52H33N5O and a molecular weight of 743.87 g/mol. Its IUPAC name is 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methylphenyl]-9-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-dodecaene.

Molecular Properties

• Compound Name: 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methylphenyl]-9-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-dodecaene
• PubChem CID: 154993650
• Molecular Formula: C52H33N5O
• Molecular Weight: 743.87 g/mol
• Exact Mass: 743.27
• IUPAC Name: 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methylphenyl]-9-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-dodecaene
• SMILES: Cc1cc(-n2c3ccccc3c3c2c2oc4ccccc4c2c2c4ccccc4n(-c4ccccc4)c23)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C52H33N5O/c1-32-31-36(29-30-37(32)52-54-50(33-17-5-2-6-18-33)53-51(55-52)34-19-7-3-8-20-34)57-42-27-15-12-24-39(42)46-47-44(45-40-25-13-16-28-43(40)58-49(45)48(46)57)38-23-11-14-26-41(38)56(47)35-21-9-4-10-22-35/h2-31H,1H3
• InChIKey: UZCQATDRMMBNLE-UHFFFAOYSA-N
• XLogP: 13.27
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.87
LogP ≤ 5	13.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methylphenyl]-9-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-dodecaene?

The IUPAC name of 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methylphenyl]-9-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-dodecaene (CID 154993650) is 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methylphenyl]-9-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-dodecaene.

What is the SMILES notation for 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methylphenyl]-9-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-dodecaene?

The canonical SMILES for 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methylphenyl]-9-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-dodecaene is Cc1cc(-n2c3ccccc3c3c2c2oc4ccccc4c2c2c4ccccc4n(-c4ccccc4)c23)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methylphenyl]-9-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-dodecaene?

The InChIKey is UZCQATDRMMBNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N5O/c1-32-31-36(29-30-37(32)52-54-50(33-17-5-2-6-18-33)53-51(55-52)34-19-7-3-8-20-34)57-42-27-15-12-24-39(42)46-47-44(45-40-25-13-16-28-43(40)58-49(45)48(46)57)38-23-11-14-26-41(38)56(47)35-21-9-4-10-22-35/h2-31H,1H3.

What are the key properties of 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methylphenyl]-9-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-dodecaene?

18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methylphenyl]-9-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-dodecaene has a molecular weight of 743.87 g/mol, XLogP of 13.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methylphenyl]-9-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-dodecaene is sourced from PubChem (CID 154993650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).