1,1-diiodo-2H-picene

C22H14I2 — CID 88600315

IUPAC1,1-diiodo-2H-picene
SMILESIC1(I)CC=Cc2ccc3c(ccc4c5ccccc5ccc34)c21
InChIInChI=1S/C22H14I2/c23-22(24)13-3-5-15-8-10-19-18-9-7-14-4-1-2-6-16(14)17(18)11-12-20(19)21(15)22/h1-12H,13H2
InChIKeyLGISQZRFRUAAMQ-UHFFFAOYSA-N
MW532.16 g/mol
LogP7.59
Rot. Bonds

About 1,1-diiodo-2H-picene

1,1-diiodo-2H-picene (PubChem CID 88600315) has the molecular formula C22H14I2 and a molecular weight of 532.16 g/mol. Its IUPAC name is 1,1-diiodo-2H-picene.

Molecular Properties

Compound Name1,1-diiodo-2H-picene
PubChem CID88600315
Molecular FormulaC22H14I2
Molecular Weight532.16 g/mol
Exact Mass531.92
IUPAC Name1,1-diiodo-2H-picene
SMILESIC1(I)CC=Cc2ccc3c(ccc4c5ccccc5ccc34)c21
InChIInChI=1S/C22H14I2/c23-22(24)13-3-5-15-8-10-19-18-9-7-14-4-1-2-6-16(14)17(18)11-12-20(19)21(15)22/h1-12H,13H2
InChIKeyLGISQZRFRUAAMQ-UHFFFAOYSA-N
XLogP7.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.16
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

15H-cyclopenta[a]phenanthrene;methane
CID 158927443
phenanthrene;pyrene;triphenylene
CID 162115949
chrysene;iron
CID 157379031
ethene;picene
CID 175286520
1,1-dimethyl-2H-naphthalene;1,2,3,4-tetrahydrochrysene
CID 174358601
carbanide;1-cyclopenta-1,4-dien-1-ylphenanthrene;platinum(4+)
CID 22129003
phenanthrene;sulfane
CID 159172584
phenanthrene;phosphane
CID 161431298
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
benzo[c]phenanthrene;chrysene
CID 161372898
chrysene;icosakis(2-methylpropane);perylene;phenanthrene;pyrene;triphenylene
CID 162052721

Frequently Asked Questions

What is the IUPAC name of 1,1-diiodo-2H-picene?
The IUPAC name of 1,1-diiodo-2H-picene (CID 88600315) is 1,1-diiodo-2H-picene.
What is the SMILES notation for 1,1-diiodo-2H-picene?
The canonical SMILES for 1,1-diiodo-2H-picene is IC1(I)CC=Cc2ccc3c(ccc4c5ccccc5ccc34)c21.
What is the InChIKey of 1,1-diiodo-2H-picene?
The InChIKey is LGISQZRFRUAAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14I2/c23-22(24)13-3-5-15-8-10-19-18-9-7-14-4-1-2-6-16(14)17(18)11-12-20(19)21(15)22/h1-12H,13H2.
What are the key properties of 1,1-diiodo-2H-picene?
1,1-diiodo-2H-picene has a molecular weight of 532.16 g/mol, XLogP of 7.59, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diiodo-2H-picene is sourced from PubChem (CID 88600315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).