9-iodo-4,4,5,5-tetramethylpyrene

C20H19I — CID 176764650

IUPAC9-iodo-4,4,5,5-tetramethylpyrene
SMILESCC1(C)c2cccc3cc(I)c4cccc(c4c23)C1(C)C
InChIInChI=1S/C20H19I/c1-19(2)14-9-5-7-12-11-16(21)13-8-6-10-15(20(19,3)4)18(13)17(12)14/h5-11H,1-4H3
InChIKeyDAXUFWVSDXHMJG-UHFFFAOYSA-N
MW386.28 g/mol
LogP6.17
Rot. Bonds

About 9-iodo-4,4,5,5-tetramethylpyrene

9-iodo-4,4,5,5-tetramethylpyrene (PubChem CID 176764650) has the molecular formula C20H19I and a molecular weight of 386.28 g/mol. Its IUPAC name is 9-iodo-4,4,5,5-tetramethylpyrene.

Molecular Properties

Compound Name9-iodo-4,4,5,5-tetramethylpyrene
PubChem CID176764650
Molecular FormulaC20H19I
Molecular Weight386.28 g/mol
Exact Mass386.05
IUPAC Name9-iodo-4,4,5,5-tetramethylpyrene
SMILESCC1(C)c2cccc3cc(I)c4cccc(c4c23)C1(C)C
InChIInChI=1S/C20H19I/c1-19(2)14-9-5-7-12-11-16(21)13-8-6-10-15(20(19,3)4)18(13)17(12)14/h5-11H,1-4H3
InChIKeyDAXUFWVSDXHMJG-UHFFFAOYSA-N
XLogP6.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.28
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 177264772
10,10,11,11-tetramethylpentacyclo[10.7.1.02,7.09,20.014,19]icosa-1(20),2,4,6,8,12,14,16,18-nonaene
CID 140684072
4,4,5,5-tetramethyl-2-(1,1,2,2-tetramethylacenaphthylen-4-yl)-1,3,2-dioxaborolane
CID 177264639
19,19-dimethyl-7-naphthalen-1-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11(16),12,14,17-nonaene
CID 171742619
3,3,10,10-tetramethylhexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene
CID 123216847
5-iodo-7,7-dimethylbenzo[c]fluorene
CID 144938890
5-(9,9-dimethylfluoren-1-yl)benzo[c]phenanthrene
CID 140710620
1-(2-hydroxy-3-iodonaphthalen-1-yl)-3-iodonaphthalen-2-ol
CID 171920783
1,2-dibromo-4,8-diiodonaphthalene
CID 141193260
2,9-dimethylpentacyclo[8.7.1.02,9.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene
CID 143109674
4,10-dimethylpyrene
CID 91667650
8,8-dimethylhexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-1(25),2,4,6,9,11,13,15,17,19,21,23-dodecaene
CID 123897654

Frequently Asked Questions

What is the IUPAC name of 9-iodo-4,4,5,5-tetramethylpyrene?
The IUPAC name of 9-iodo-4,4,5,5-tetramethylpyrene (CID 176764650) is 9-iodo-4,4,5,5-tetramethylpyrene.
What is the SMILES notation for 9-iodo-4,4,5,5-tetramethylpyrene?
The canonical SMILES for 9-iodo-4,4,5,5-tetramethylpyrene is CC1(C)c2cccc3cc(I)c4cccc(c4c23)C1(C)C.
What is the InChIKey of 9-iodo-4,4,5,5-tetramethylpyrene?
The InChIKey is DAXUFWVSDXHMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19I/c1-19(2)14-9-5-7-12-11-16(21)13-8-6-10-15(20(19,3)4)18(13)17(12)14/h5-11H,1-4H3.
What are the key properties of 9-iodo-4,4,5,5-tetramethylpyrene?
9-iodo-4,4,5,5-tetramethylpyrene has a molecular weight of 386.28 g/mol, XLogP of 6.17, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-iodo-4,4,5,5-tetramethylpyrene is sourced from PubChem (CID 176764650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).