1-[3-[3-(4-fluorophenyl)phenyl]phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione

C27H27BFNO4 — CID 178183320

IUPAC1-[3-[3-(4-fluorophenyl)phenyl]phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
SMILESCC1(C)C(=O)O[B-]2(c3cccc(-c4cccc(-c5ccc(F)cc5)c4)c3)OC(=O)C(C)(C)[N+]21C
InChIInChI=1S/C27H27BFNO4/c1-26(2)24(31)33-28(30(26,5)27(3,4)25(32)34-28)22-11-7-10-21(17-22)20-9-6-8-19(16-20)18-12-14-23(29)15-13-18/h6-17H,1-5H3
InChIKeyPEISNQDKPFCVJZ-UHFFFAOYSA-N
MW459.33 g/mol
LogP4.42
Rot. Bonds3

About 1-[3-[3-(4-fluorophenyl)phenyl]phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione

1-[3-[3-(4-fluorophenyl)phenyl]phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione (PubChem CID 178183320) has the molecular formula C27H27BFNO4 and a molecular weight of 459.33 g/mol. Its IUPAC name is 1-[3-[3-(4-fluorophenyl)phenyl]phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione.

Molecular Properties

Compound Name1-[3-[3-(4-fluorophenyl)phenyl]phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
PubChem CID178183320
Molecular FormulaC27H27BFNO4
Molecular Weight459.33 g/mol
Exact Mass459.20
IUPAC Name1-[3-[3-(4-fluorophenyl)phenyl]phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
SMILESCC1(C)C(=O)O[B-]2(c3cccc(-c4cccc(-c5ccc(F)cc5)c4)c3)OC(=O)C(C)(C)[N+]21C
InChIInChI=1S/C27H27BFNO4/c1-26(2)24(31)33-28(30(26,5)27(3,4)25(32)34-28)22-11-7-10-21(17-22)20-9-6-8-19(16-20)18-12-14-23(29)15-13-18/h6-17H,1-5H3
InChIKeyPEISNQDKPFCVJZ-UHFFFAOYSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-[3-(4-fluorophenyl)phenyl]phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-fluorophenyl)phenyl]phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
The IUPAC name of 1-[3-[3-(4-fluorophenyl)phenyl]phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione (CID 178183320) is 1-[3-[3-(4-fluorophenyl)phenyl]phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione.
What is the SMILES notation for 1-[3-[3-(4-fluorophenyl)phenyl]phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
The canonical SMILES for 1-[3-[3-(4-fluorophenyl)phenyl]phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione is CC1(C)C(=O)O[B-]2(c3cccc(-c4cccc(-c5ccc(F)cc5)c4)c3)OC(=O)C(C)(C)[N+]21C.
What is the InChIKey of 1-[3-[3-(4-fluorophenyl)phenyl]phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
The InChIKey is PEISNQDKPFCVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BFNO4/c1-26(2)24(31)33-28(30(26,5)27(3,4)25(32)34-28)22-11-7-10-21(17-22)20-9-6-8-19(16-20)18-12-14-23(29)15-13-18/h6-17H,1-5H3.
What are the key properties of 1-[3-[3-(4-fluorophenyl)phenyl]phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
1-[3-[3-(4-fluorophenyl)phenyl]phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione has a molecular weight of 459.33 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-fluorophenyl)phenyl]phenyl]-4,4,5,6,6-pentamethyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione is sourced from PubChem (CID 178183320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).