1,1-difluoro-22-phenyl-8,14-dioxa-22-aza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene

C24H14BiF2NO2 — CID 140848847

IUPAC1,1-difluoro-22-phenyl-8,14-dioxa-22-aza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESF[Bi]12(F)c3c4cccc3Oc3cccc(c31)N(c1ccccc1)c1cccc(c12)O4
InChIInChI=1S/C24H14NO2.Bi.2FH/c1-2-7-18(8-3-1)25-19-9-4-11-21(15-19)26-23-13-6-14-24(17-23)27-22-12-5-10-20(25)16-22;;;/h1-14H;;2*1H/q;+2;;/p-2
InChIKeyVDNRSJHFIFROSS-UHFFFAOYSA-L
MW595.36 g/mol
LogP5.04
Rot. Bonds1

About 1,1-difluoro-22-phenyl-8,14-dioxa-22-aza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene

1,1-difluoro-22-phenyl-8,14-dioxa-22-aza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 140848847) has the molecular formula C24H14BiF2NO2 and a molecular weight of 595.36 g/mol. Its IUPAC name is 1,1-difluoro-22-phenyl-8,14-dioxa-22-aza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

Compound Name1,1-difluoro-22-phenyl-8,14-dioxa-22-aza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
PubChem CID140848847
Molecular FormulaC24H14BiF2NO2
Molecular Weight595.36 g/mol
Exact Mass595.08
IUPAC Name1,1-difluoro-22-phenyl-8,14-dioxa-22-aza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESF[Bi]12(F)c3c4cccc3Oc3cccc(c31)N(c1ccccc1)c1cccc(c12)O4
InChIInChI=1S/C24H14NO2.Bi.2FH/c1-2-7-18(8-3-1)25-19-9-4-11-21(15-19)26-23-13-6-14-24(17-23)27-22-12-5-10-20(25)16-22;;;/h1-14H;;2*1H/q;+2;;/p-2
InChIKeyVDNRSJHFIFROSS-UHFFFAOYSA-L
XLogP5.04
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.36
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,1-difluoro-22-phenyl-8,14-dioxa-22-aza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-22-phenyl-8,14-dioxa-22-aza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The IUPAC name of 1,1-difluoro-22-phenyl-8,14-dioxa-22-aza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 140848847) is 1,1-difluoro-22-phenyl-8,14-dioxa-22-aza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene.
What is the SMILES notation for 1,1-difluoro-22-phenyl-8,14-dioxa-22-aza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The canonical SMILES for 1,1-difluoro-22-phenyl-8,14-dioxa-22-aza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene is F[Bi]12(F)c3c4cccc3Oc3cccc(c31)N(c1ccccc1)c1cccc(c12)O4.
What is the InChIKey of 1,1-difluoro-22-phenyl-8,14-dioxa-22-aza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The InChIKey is VDNRSJHFIFROSS-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H14NO2.Bi.2FH/c1-2-7-18(8-3-1)25-19-9-4-11-21(15-19)26-23-13-6-14-24(17-23)27-22-12-5-10-20(25)16-22;;;/h1-14H;;2*1H/q;+2;;/p-2.
What are the key properties of 1,1-difluoro-22-phenyl-8,14-dioxa-22-aza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
1,1-difluoro-22-phenyl-8,14-dioxa-22-aza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 595.36 g/mol, XLogP of 5.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-22-phenyl-8,14-dioxa-22-aza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 140848847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).