23-(fluoromethyl)-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(25),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene

C55H43FN4O — CID 177293937

IUPAC23-(fluoromethyl)-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(25),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc(Oc3ccc4c5ccccc5n5c(nc6c(CF)cc7ccccc7c65)c4c3)c2)nc2ccccc21
InChIInChI=1S/C55H43FN4O/c1-33(2)45-29-38(35-15-6-5-7-16-35)30-46(34(3)4)52(45)60-50-24-13-11-22-48(50)57-54(60)37-18-14-19-40(28-37)61-41-25-26-43-44-21-10-12-23-49(44)59-53-42-20-9-8-17-36(42)27-39(32-56)51(53)58-55(59)47(43)31-41/h5-31,33-34H,32H2,1-4H3
InChIKeyHQRNOAUTTCQMTR-UHFFFAOYSA-N
MW794.97 g/mol
LogP15.13
Rot. Bonds8

About 23-(fluoromethyl)-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(25),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene

23-(fluoromethyl)-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(25),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene (PubChem CID 177293937) has the molecular formula C55H43FN4O and a molecular weight of 794.97 g/mol. Its IUPAC name is 23-(fluoromethyl)-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(25),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene.

Molecular Properties

Compound Name23-(fluoromethyl)-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(25),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
PubChem CID177293937
Molecular FormulaC55H43FN4O
Molecular Weight794.97 g/mol
Exact Mass794.34
IUPAC Name23-(fluoromethyl)-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(25),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc(Oc3ccc4c5ccccc5n5c(nc6c(CF)cc7ccccc7c65)c4c3)c2)nc2ccccc21
InChIInChI=1S/C55H43FN4O/c1-33(2)45-29-38(35-15-6-5-7-16-35)30-46(34(3)4)52(45)60-50-24-13-11-22-48(50)57-54(60)37-18-14-19-40(28-37)61-41-25-26-43-44-21-10-12-23-49(44)59-53-42-20-9-8-17-36(42)27-39(32-56)51(53)58-55(59)47(43)31-41/h5-31,33-34H,32H2,1-4H3
InChIKeyHQRNOAUTTCQMTR-UHFFFAOYSA-N
XLogP15.13
TPSA44.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.97
LogP ≤ 515.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 23-(fluoromethyl)-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(25),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 23-(fluoromethyl)-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(25),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene?
The IUPAC name of 23-(fluoromethyl)-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(25),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene (CID 177293937) is 23-(fluoromethyl)-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(25),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene.
What is the SMILES notation for 23-(fluoromethyl)-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(25),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene?
The canonical SMILES for 23-(fluoromethyl)-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(25),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc(Oc3ccc4c5ccccc5n5c(nc6c(CF)cc7ccccc7c65)c4c3)c2)nc2ccccc21.
What is the InChIKey of 23-(fluoromethyl)-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(25),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene?
The InChIKey is HQRNOAUTTCQMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H43FN4O/c1-33(2)45-29-38(35-15-6-5-7-16-35)30-46(34(3)4)52(45)60-50-24-13-11-22-48(50)57-54(60)37-18-14-19-40(28-37)61-41-25-26-43-44-21-10-12-23-49(44)59-53-42-20-9-8-17-36(42)27-39(32-56)51(53)58-55(59)47(43)31-41/h5-31,33-34H,32H2,1-4H3.
What are the key properties of 23-(fluoromethyl)-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(25),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene?
23-(fluoromethyl)-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(25),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene has a molecular weight of 794.97 g/mol, XLogP of 15.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 23-(fluoromethyl)-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-14,25-diazahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(25),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene is sourced from PubChem (CID 177293937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).