8-[4-(4-bromobutoxy)phenyl]-2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C23H24BBrF2I2N2O — CID 162666592

IUPAC8-[4-(4-bromobutoxy)phenyl]-2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=C(I)C(C)=[N+]2C1=C(c1ccc(OCCCCBr)cc1)c1c(C)c(I)c(C)n1[B-]2(F)F
InChIInChI=1S/C23H24BBrF2I2N2O/c1-13-20(28)15(3)30-22(13)19(17-7-9-18(10-8-17)32-12-6-5-11-25)23-14(2)21(29)16(4)31(23)24(30,26)27/h7-10H,5-6,11-12H2,1-4H3
InChIKeyFFNDFSKTBVYYNM-UHFFFAOYSA-N
MW726.98 g/mol
LogP7.46
Rot. Bonds6

About 8-[4-(4-bromobutoxy)phenyl]-2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

8-[4-(4-bromobutoxy)phenyl]-2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 162666592) has the molecular formula C23H24BBrF2I2N2O and a molecular weight of 726.98 g/mol. Its IUPAC name is 8-[4-(4-bromobutoxy)phenyl]-2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name8-[4-(4-bromobutoxy)phenyl]-2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID162666592
Molecular FormulaC23H24BBrF2I2N2O
Molecular Weight726.98 g/mol
Exact Mass725.92
IUPAC Name8-[4-(4-bromobutoxy)phenyl]-2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=C(I)C(C)=[N+]2C1=C(c1ccc(OCCCCBr)cc1)c1c(C)c(I)c(C)n1[B-]2(F)F
InChIInChI=1S/C23H24BBrF2I2N2O/c1-13-20(28)15(3)30-22(13)19(17-7-9-18(10-8-17)32-12-6-5-11-25)23-14(2)21(29)16(4)31(23)24(30,26)27/h7-10H,5-6,11-12H2,1-4H3
InChIKeyFFNDFSKTBVYYNM-UHFFFAOYSA-N
XLogP7.46
TPSA17.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.98
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-bromobutoxy)phenyl]-2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 8-[4-(4-bromobutoxy)phenyl]-2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 162666592) is 8-[4-(4-bromobutoxy)phenyl]-2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.
What is the SMILES notation for 8-[4-(4-bromobutoxy)phenyl]-2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 8-[4-(4-bromobutoxy)phenyl]-2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CC1=C(I)C(C)=[N+]2C1=C(c1ccc(OCCCCBr)cc1)c1c(C)c(I)c(C)n1[B-]2(F)F.
What is the InChIKey of 8-[4-(4-bromobutoxy)phenyl]-2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is FFNDFSKTBVYYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BBrF2I2N2O/c1-13-20(28)15(3)30-22(13)19(17-7-9-18(10-8-17)32-12-6-5-11-25)23-14(2)21(29)16(4)31(23)24(30,26)27/h7-10H,5-6,11-12H2,1-4H3.
What are the key properties of 8-[4-(4-bromobutoxy)phenyl]-2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
8-[4-(4-bromobutoxy)phenyl]-2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 726.98 g/mol, XLogP of 7.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-bromobutoxy)phenyl]-2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 162666592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).