18-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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

C66H40N8O — CID 154993661

About 18-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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 154993661) has the molecular formula C66H40N8O and a molecular weight of 961.10 g/mol. Its IUPAC name is 18-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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: 154993661
• Molecular Formula: C66H40N8O
• Molecular Weight: 961.10 g/mol
• Exact Mass: 960.33
• IUPAC Name: 18-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c4c4oc6ccccc6c4c4c6ccccc6n(-c6ccccc6)c45)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)n2)cc1
• InChI: InChI=1S/C66H40N8O/c1-6-22-41(23-7-1)61-67-62(42-24-8-2-9-25-42)70-65(69-61)45-38-39-53(50(40-45)66-71-63(43-26-10-3-11-27-43)68-64(72-66)44-28-12-4-13-29-44)74-52-36-20-17-33-48(52)57-58-55(56-49-34-18-21-37-54(49)75-60(56)59(57)74)47-32-16-19-35-51(47)73(58)46-30-14-5-15-31-46/h1-40H
• InChIKey: GTKSULXSIHDUMG-UHFFFAOYSA-N
• XLogP: 16.15
• TPSA: 100.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.10
LogP ≤ 5	16.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 18-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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 154993661) is 18-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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 c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c4c4oc6ccccc6c4c4c6ccccc6n(-c6ccccc6)c45)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)n2)cc1.

What is the InChIKey of 18-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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 GTKSULXSIHDUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N8O/c1-6-22-41(23-7-1)61-67-62(42-24-8-2-9-25-42)70-65(69-61)45-38-39-53(50(40-45)66-71-63(43-26-10-3-11-27-43)68-64(72-66)44-28-12-4-13-29-44)74-52-36-20-17-33-48(52)57-58-55(56-49-34-18-21-37-54(49)75-60(56)59(57)74)47-32-16-19-35-51(47)73(58)46-30-14-5-15-31-46/h1-40H.

What are the key properties of 18-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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 961.10 g/mol, XLogP of 16.15, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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 154993661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).