18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

C57H35N5O — CID 154993453

About 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (PubChem CID 154993453) has the molecular formula C57H35N5O and a molecular weight of 805.94 g/mol. Its IUPAC name is 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
• PubChem CID: 154993453
• Molecular Formula: C57H35N5O
• Molecular Weight: 805.94 g/mol
• Exact Mass: 805.28
• IUPAC Name: 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6oc7ccccc7c6c6c(c7ccccc7n6-c6ccccc6)c54)cc3-c3ccccc3)n2)cc1
• InChI: InChI=1S/C57H35N5O/c1-5-19-36(20-6-1)45-35-40(33-34-41(45)57-59-55(37-21-7-2-8-22-37)58-56(60-57)38-23-9-3-10-24-38)62-47-31-17-14-28-43(47)50-52(62)49-42-27-13-16-30-46(42)61(39-25-11-4-12-26-39)53(49)51-44-29-15-18-32-48(44)63-54(50)51/h1-35H
• InChIKey: KGHDMUVYHLXYJZ-UHFFFAOYSA-N
• XLogP: 14.63
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.94
LogP ≤ 5	14.63
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-phenylphenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?

The IUPAC name of 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (CID 154993453) is 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.

What is the SMILES notation for 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?

The canonical SMILES for 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6oc7ccccc7c6c6c(c7ccccc7n6-c6ccccc6)c54)cc3-c3ccccc3)n2)cc1.

What is the InChIKey of 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?

The InChIKey is KGHDMUVYHLXYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N5O/c1-5-19-36(20-6-1)45-35-40(33-34-41(45)57-59-55(37-21-7-2-8-22-37)58-56(60-57)38-23-9-3-10-24-38)62-47-31-17-14-28-43(47)50-52(62)49-42-27-13-16-30-46(42)61(39-25-11-4-12-26-39)53(49)51-44-29-15-18-32-48(44)63-54(50)51/h1-35H.

What are the key properties of 18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?

18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene has a molecular weight of 805.94 g/mol, XLogP of 14.63, 6 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-phenylphenyl]-27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is sourced from PubChem (CID 154993453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).