20-fluoro-6,10,11-trimethyl-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,15(24),16,18,20,22-dodecaene

C57H47FN4O — CID 177293705

About 20-fluoro-6,10,11-trimethyl-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,15(24),16,18,20,22-dodecaene

20-fluoro-6,10,11-trimethyl-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,15(24),16,18,20,22-dodecaene (PubChem CID 177293705) has the molecular formula C57H47FN4O and a molecular weight of 823.03 g/mol. Its IUPAC name is 20-fluoro-6,10,11-trimethyl-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,15(24),16,18,20,22-dodecaene.

Molecular Properties

• Compound Name: 20-fluoro-6,10,11-trimethyl-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,15(24),16,18,20,22-dodecaene
• PubChem CID: 177293705
• Molecular Formula: C57H47FN4O
• Molecular Weight: 823.03 g/mol
• Exact Mass: 822.37
• IUPAC Name: 20-fluoro-6,10,11-trimethyl-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,15(24),16,18,20,22-dodecaene
• SMILES: Cc1cc2c3c(C)cc(Oc4cccc(-c5nc6ccccc6n5-c5c(C(C)C)cc(-c6ccccc6)cc5C(C)C)c4)cc3c3nc4cc5cc(F)ccc5cc4n3c2cc1C
• InChI: InChI=1S/C57H47FN4O/c1-32(2)45-27-41(37-14-9-8-10-15-37)28-46(33(3)4)55(45)62-51-19-12-11-18-49(51)59-56(62)39-16-13-17-43(26-39)63-44-22-36(7)54-47-23-34(5)35(6)24-52(47)61-53-30-38-20-21-42(58)25-40(38)29-50(53)60-57(61)48(54)31-44/h8-33H,1-7H3
• InChIKey: GZWNBCGYRYJBTD-UHFFFAOYSA-N
• XLogP: 15.72
• TPSA: 44.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.03
LogP ≤ 5	15.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-fluoro-6,10,11-trimethyl-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,15(24),16,18,20,22-dodecaene?

The IUPAC name of 20-fluoro-6,10,11-trimethyl-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,15(24),16,18,20,22-dodecaene (CID 177293705) is 20-fluoro-6,10,11-trimethyl-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,15(24),16,18,20,22-dodecaene.

What is the SMILES notation for 20-fluoro-6,10,11-trimethyl-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,15(24),16,18,20,22-dodecaene?

The canonical SMILES for 20-fluoro-6,10,11-trimethyl-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,15(24),16,18,20,22-dodecaene is Cc1cc2c3c(C)cc(Oc4cccc(-c5nc6ccccc6n5-c5c(C(C)C)cc(-c6ccccc6)cc5C(C)C)c4)cc3c3nc4cc5cc(F)ccc5cc4n3c2cc1C.

What is the InChIKey of 20-fluoro-6,10,11-trimethyl-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,15(24),16,18,20,22-dodecaene?

The InChIKey is GZWNBCGYRYJBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H47FN4O/c1-32(2)45-27-41(37-14-9-8-10-15-37)28-46(33(3)4)55(45)62-51-19-12-11-18-49(51)59-56(62)39-16-13-17-43(26-39)63-44-22-36(7)54-47-23-34(5)35(6)24-52(47)61-53-30-38-20-21-42(58)25-40(38)29-50(53)60-57(61)48(54)31-44/h8-33H,1-7H3.

What are the key properties of 20-fluoro-6,10,11-trimethyl-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,15(24),16,18,20,22-dodecaene?

20-fluoro-6,10,11-trimethyl-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,15(24),16,18,20,22-dodecaene has a molecular weight of 823.03 g/mol, XLogP of 15.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 20-fluoro-6,10,11-trimethyl-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,15(24),16,18,20,22-dodecaene is sourced from PubChem (CID 177293705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).