tetrakis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);bis(3-[4-[1,2,2-tris(4-pyridin-3-ylphenyl)ethenyl]phenyl]pyridine)

C116H64F16I8N8 — CID 139196956

IUPACtetrakis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);bis(3-[4-[1,2,2-tris(4-pyridin-3-ylphenyl)ethenyl]phenyl]pyridine)
SMILESFc1c(F)c(I)c(F)c(F)c1I.Fc1c(F)c(I)c(F)c(F)c1I.Fc1c(F)c(I)c(F)c(F)c1I.Fc1c(F)c(I)c(F)c(F)c1I.c1cncc(-c2ccc(C(=C(c3ccc(-c4cccnc4)cc3)c3ccc(-c4cccnc4)cc3)c3ccc(-c4cccnc4)cc3)cc2)c1.c1cncc(-c2ccc(C(=C(c3ccc(-c4cccnc4)cc3)c3ccc(-c4cccnc4)cc3)c3ccc(-c4cccnc4)cc3)cc2)c1
InChIInChI=1S/2C46H32N4.4C6F4I2/c2*1-5-41(29-47-25-1)33-9-17-37(18-10-33)45(38-19-11-34(12-20-38)42-6-2-26-48-30-42)46(39-21-13-35(14-22-39)43-7-3-27-49-31-43)40-23-15-36(16-24-40)44-8-4-28-50-32-44;4*7-1-2(8)6(12)4(10)3(9)5(1)11/h2*1-32H;;;;
InChIKeyHKRRVFOANWNNRR-UHFFFAOYSA-N
MW2889.04 g/mol
LogP35.69
Rot. Bonds16

About tetrakis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);bis(3-[4-[1,2,2-tris(4-pyridin-3-ylphenyl)ethenyl]phenyl]pyridine)

tetrakis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);bis(3-[4-[1,2,2-tris(4-pyridin-3-ylphenyl)ethenyl]phenyl]pyridine) (PubChem CID 139196956) has the molecular formula C116H64F16I8N8 and a molecular weight of 2889.04 g/mol. Its IUPAC name is tetrakis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);bis(3-[4-[1,2,2-tris(4-pyridin-3-ylphenyl)ethenyl]phenyl]pyridine).

Molecular Properties

Compound Nametetrakis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);bis(3-[4-[1,2,2-tris(4-pyridin-3-ylphenyl)ethenyl]phenyl]pyridine)
PubChem CID139196956
Molecular FormulaC116H64F16I8N8
Molecular Weight2889.04 g/mol
Exact Mass2887.74
IUPAC Nametetrakis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);bis(3-[4-[1,2,2-tris(4-pyridin-3-ylphenyl)ethenyl]phenyl]pyridine)
SMILESFc1c(F)c(I)c(F)c(F)c1I.Fc1c(F)c(I)c(F)c(F)c1I.Fc1c(F)c(I)c(F)c(F)c1I.Fc1c(F)c(I)c(F)c(F)c1I.c1cncc(-c2ccc(C(=C(c3ccc(-c4cccnc4)cc3)c3ccc(-c4cccnc4)cc3)c3ccc(-c4cccnc4)cc3)cc2)c1.c1cncc(-c2ccc(C(=C(c3ccc(-c4cccnc4)cc3)c3ccc(-c4cccnc4)cc3)c3ccc(-c4cccnc4)cc3)cc2)c1
InChIInChI=1S/2C46H32N4.4C6F4I2/c2*1-5-41(29-47-25-1)33-9-17-37(18-10-33)45(38-19-11-34(12-20-38)42-6-2-26-48-30-42)46(39-21-13-35(14-22-39)43-7-3-27-49-31-43)40-23-15-36(16-24-40)44-8-4-28-50-32-44;4*7-1-2(8)6(12)4(10)3(9)5(1)11/h2*1-32H;;;;
InChIKeyHKRRVFOANWNNRR-UHFFFAOYSA-N
XLogP35.69
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms148
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002889.04
LogP ≤ 535.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-azulen-6-ylpyridine
CID 86232079
3-[4-[(Z)-1-fluoroprop-1-enyl]phenyl]pyridine
CID 173227093
cyclopenta[c]azepine
CID 638010
3-(5-fluoro-2-iodo-3-pyridin-3-ylphenyl)pyridine
CID 46316519
4-pyridin-3-ylbenzoic acid;hydrochloride
CID 69483183
pyridin-3-amine;1,2,4,5-tetrafluoro-3,6-diiodobenzene
CID 139202621
2-iodo-5-pyridin-3-ylpyridine
CID 46315910
CID 141390156
CID 141390156
CID 147291067
CID 147291067
2-iodo-3-pyridin-3-ylpyridine
CID 134338193
3-oxo-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 170887253
3-(2-fluoro-4-iodo-5-pyridin-3-ylphenyl)pyridine
CID 46316515

Frequently Asked Questions

What is the IUPAC name of tetrakis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);bis(3-[4-[1,2,2-tris(4-pyridin-3-ylphenyl)ethenyl]phenyl]pyridine)?
The IUPAC name of tetrakis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);bis(3-[4-[1,2,2-tris(4-pyridin-3-ylphenyl)ethenyl]phenyl]pyridine) (CID 139196956) is tetrakis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);bis(3-[4-[1,2,2-tris(4-pyridin-3-ylphenyl)ethenyl]phenyl]pyridine).
What is the SMILES notation for tetrakis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);bis(3-[4-[1,2,2-tris(4-pyridin-3-ylphenyl)ethenyl]phenyl]pyridine)?
The canonical SMILES for tetrakis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);bis(3-[4-[1,2,2-tris(4-pyridin-3-ylphenyl)ethenyl]phenyl]pyridine) is Fc1c(F)c(I)c(F)c(F)c1I.Fc1c(F)c(I)c(F)c(F)c1I.Fc1c(F)c(I)c(F)c(F)c1I.Fc1c(F)c(I)c(F)c(F)c1I.c1cncc(-c2ccc(C(=C(c3ccc(-c4cccnc4)cc3)c3ccc(-c4cccnc4)cc3)c3ccc(-c4cccnc4)cc3)cc2)c1.c1cncc(-c2ccc(C(=C(c3ccc(-c4cccnc4)cc3)c3ccc(-c4cccnc4)cc3)c3ccc(-c4cccnc4)cc3)cc2)c1.
What is the InChIKey of tetrakis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);bis(3-[4-[1,2,2-tris(4-pyridin-3-ylphenyl)ethenyl]phenyl]pyridine)?
The InChIKey is HKRRVFOANWNNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C46H32N4.4C6F4I2/c2*1-5-41(29-47-25-1)33-9-17-37(18-10-33)45(38-19-11-34(12-20-38)42-6-2-26-48-30-42)46(39-21-13-35(14-22-39)43-7-3-27-49-31-43)40-23-15-36(16-24-40)44-8-4-28-50-32-44;4*7-1-2(8)6(12)4(10)3(9)5(1)11/h2*1-32H;;;;.
What are the key properties of tetrakis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);bis(3-[4-[1,2,2-tris(4-pyridin-3-ylphenyl)ethenyl]phenyl]pyridine)?
tetrakis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);bis(3-[4-[1,2,2-tris(4-pyridin-3-ylphenyl)ethenyl]phenyl]pyridine) has a molecular weight of 2889.04 g/mol, XLogP of 35.69, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);bis(3-[4-[1,2,2-tris(4-pyridin-3-ylphenyl)ethenyl]phenyl]pyridine) is sourced from PubChem (CID 139196956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).