3-[4-(4-fluorophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-17,17,20,20-tetramethyl-24-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene

C53H42FN5 — CID 177086962

About 3-[4-(4-fluorophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-17,17,20,20-tetramethyl-24-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene

3-[4-(4-fluorophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-17,17,20,20-tetramethyl-24-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene (PubChem CID 177086962) has the molecular formula C53H42FN5 and a molecular weight of 767.95 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-17,17,20,20-tetramethyl-24-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene.

Molecular Properties

• Compound Name: 3-[4-(4-fluorophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-17,17,20,20-tetramethyl-24-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene
• PubChem CID: 177086962
• Molecular Formula: C53H42FN5
• Molecular Weight: 767.95 g/mol
• Exact Mass: 767.34
• IUPAC Name: 3-[4-(4-fluorophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-17,17,20,20-tetramethyl-24-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene
• SMILES: CC1(C)CCC(C)(C)c2cc3c(cc21)c1ccc2c4ccccc4n(-c4nc(-c5ccc(F)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c2c1n3-c1ccccc1
• InChI: InChI=1S/C53H42FN5/c1-52(2)29-30-53(3,4)44-32-46-42(31-43(44)52)41-28-27-40-39-17-11-12-18-45(39)59(48(40)47(41)58(46)38-15-9-6-10-16-38)51-56-49(55-50(57-51)36-23-25-37(54)26-24-36)35-21-19-34(20-22-35)33-13-7-5-8-14-33/h5-28,31-32H,29-30H2,1-4H3
• InChIKey: ZUTRJOATFYTFFQ-UHFFFAOYSA-N
• XLogP: 13.55
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.95
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-17,17,20,20-tetramethyl-24-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene?

The IUPAC name of 3-[4-(4-fluorophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-17,17,20,20-tetramethyl-24-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene (CID 177086962) is 3-[4-(4-fluorophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-17,17,20,20-tetramethyl-24-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene.

What is the SMILES notation for 3-[4-(4-fluorophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-17,17,20,20-tetramethyl-24-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene?

The canonical SMILES for 3-[4-(4-fluorophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-17,17,20,20-tetramethyl-24-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene is CC1(C)CCC(C)(C)c2cc3c(cc21)c1ccc2c4ccccc4n(-c4nc(-c5ccc(F)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c2c1n3-c1ccccc1.

What is the InChIKey of 3-[4-(4-fluorophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-17,17,20,20-tetramethyl-24-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene?

The InChIKey is ZUTRJOATFYTFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42FN5/c1-52(2)29-30-53(3,4)44-32-46-42(31-43(44)52)41-28-27-40-39-17-11-12-18-45(39)59(48(40)47(41)58(46)38-15-9-6-10-16-38)51-56-49(55-50(57-51)36-23-25-37(54)26-24-36)35-21-19-34(20-22-35)33-13-7-5-8-14-33/h5-28,31-32H,29-30H2,1-4H3.

What are the key properties of 3-[4-(4-fluorophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-17,17,20,20-tetramethyl-24-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene?

3-[4-(4-fluorophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-17,17,20,20-tetramethyl-24-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene has a molecular weight of 767.95 g/mol, XLogP of 13.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-fluorophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-17,17,20,20-tetramethyl-24-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene is sourced from PubChem (CID 177086962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).