9-[6-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]-21,21-dimethyl-18-phenyl-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

C60H37F6N5 — CID 118641097

About 9-[6-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]-21,21-dimethyl-18-phenyl-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

9-[6-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]-21,21-dimethyl-18-phenyl-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 118641097) has the molecular formula C60H37F6N5 and a molecular weight of 941.98 g/mol. Its IUPAC name is 9-[6-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]-21,21-dimethyl-18-phenyl-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: 9-[6-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]-21,21-dimethyl-18-phenyl-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: 118641097
• Molecular Formula: C60H37F6N5
• Molecular Weight: 941.98 g/mol
• Exact Mass: 941.30
• IUPAC Name: 9-[6-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]-21,21-dimethyl-18-phenyl-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: CC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccccc1)c1c2c2ccccc2n1-c1ccc2cc(-c3nc(-c4ccc(C(F)(F)F)cc4)nc(-c4ccc(C(F)(F)F)cc4)n3)ccc2c1
• InChI: InChI=1S/C60H37F6N5/c1-58(2)46-17-9-6-14-43(46)49-50-44-15-7-10-18-47(44)71(53(50)51-45-16-8-11-19-48(45)70(54(51)52(49)58)41-12-4-3-5-13-41)42-31-26-36-32-38(21-20-37(36)33-42)57-68-55(34-22-27-39(28-23-34)59(61,62)63)67-56(69-57)35-24-29-40(30-25-35)60(64,65)66/h3-33H,1-2H3
• InChIKey: SVSDYTTWEYNRMB-UHFFFAOYSA-N
• XLogP: 16.56
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.98
LogP ≤ 5	16.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[6-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]-21,21-dimethyl-18-phenyl-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 9-[6-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]-21,21-dimethyl-18-phenyl-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 118641097) is 9-[6-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]-21,21-dimethyl-18-phenyl-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 9-[6-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]-21,21-dimethyl-18-phenyl-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 9-[6-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]-21,21-dimethyl-18-phenyl-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 CC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccccc1)c1c2c2ccccc2n1-c1ccc2cc(-c3nc(-c4ccc(C(F)(F)F)cc4)nc(-c4ccc(C(F)(F)F)cc4)n3)ccc2c1.

What is the InChIKey of 9-[6-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]-21,21-dimethyl-18-phenyl-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 SVSDYTTWEYNRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37F6N5/c1-58(2)46-17-9-6-14-43(46)49-50-44-15-7-10-18-47(44)71(53(50)51-45-16-8-11-19-48(45)70(54(51)52(49)58)41-12-4-3-5-13-41)42-31-26-36-32-38(21-20-37(36)33-42)57-68-55(34-22-27-39(28-23-34)59(61,62)63)67-56(69-57)35-24-29-40(30-25-35)60(64,65)66/h3-33H,1-2H3.

What are the key properties of 9-[6-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]-21,21-dimethyl-18-phenyl-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?

9-[6-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]-21,21-dimethyl-18-phenyl-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 941.98 g/mol, XLogP of 16.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[6-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]-21,21-dimethyl-18-phenyl-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 118641097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).