8-[4-(8-bromooctoxy)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

C27H32BBrF2I2N2O — CID 162655383

IUPAC8-[4-(8-bromooctoxy)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(OCCCCCCCCBr)cc1)c1c(C)c(I)c(C)n1[B-]2(F)F
InChIInChI=1S/C27H32BBrF2I2N2O/c1-17-24(32)19(3)34-26(17)23(27-18(2)25(33)20(4)35(27)28(34,30)31)21-11-13-22(14-12-21)36-16-10-8-6-5-7-9-15-29/h11-14H,5-10,15-16H2,1-4H3
InChIKeySXBUKJIGQSNPQP-UHFFFAOYSA-N
MW783.09 g/mol
LogP9.02
Rot. Bonds10

About 8-[4-(8-bromooctoxy)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-(8-bromooctoxy)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 162655383) has the molecular formula C27H32BBrF2I2N2O and a molecular weight of 783.09 g/mol. Its IUPAC name is 8-[4-(8-bromooctoxy)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-(8-bromooctoxy)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 CID162655383
Molecular FormulaC27H32BBrF2I2N2O
Molecular Weight783.09 g/mol
Exact Mass781.98
IUPAC Name8-[4-(8-bromooctoxy)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(OCCCCCCCCBr)cc1)c1c(C)c(I)c(C)n1[B-]2(F)F
InChIInChI=1S/C27H32BBrF2I2N2O/c1-17-24(32)19(3)34-26(17)23(27-18(2)25(33)20(4)35(27)28(34,30)31)21-11-13-22(14-12-21)36-16-10-8-6-5-7-9-15-29/h11-14H,5-10,15-16H2,1-4H3
InChIKeySXBUKJIGQSNPQP-UHFFFAOYSA-N
XLogP9.02
TPSA17.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.09
LogP ≤ 59.02
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-(8-bromooctoxy)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-(8-bromooctoxy)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 162655383) is 8-[4-(8-bromooctoxy)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-(8-bromooctoxy)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-(8-bromooctoxy)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(OCCCCCCCCBr)cc1)c1c(C)c(I)c(C)n1[B-]2(F)F.
What is the InChIKey of 8-[4-(8-bromooctoxy)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 SXBUKJIGQSNPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BBrF2I2N2O/c1-17-24(32)19(3)34-26(17)23(27-18(2)25(33)20(4)35(27)28(34,30)31)21-11-13-22(14-12-21)36-16-10-8-6-5-7-9-15-29/h11-14H,5-10,15-16H2,1-4H3.
What are the key properties of 8-[4-(8-bromooctoxy)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-(8-bromooctoxy)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 783.09 g/mol, XLogP of 9.02, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(8-bromooctoxy)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 162655383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).