4-(4-iodobutyl)-4,5-dihydropyrene

C20H19I — CID 12847577

IUPAC4-(4-iodobutyl)-4,5-dihydropyrene
SMILESICCCCC1Cc2cccc3ccc4cccc1c4c23
InChIInChI=1S/C20H19I/c21-12-2-1-5-16-13-17-8-3-6-14-10-11-15-7-4-9-18(16)20(15)19(14)17/h3-4,6-11,16H,1-2,5,12-13H2
InChIKeyPTUWOVBLZPKGMJ-UHFFFAOYSA-N
MW386.28 g/mol
LogP6.24
Rot. Bonds4

About 4-(4-iodobutyl)-4,5-dihydropyrene

4-(4-iodobutyl)-4,5-dihydropyrene (PubChem CID 12847577) has the molecular formula C20H19I and a molecular weight of 386.28 g/mol. Its IUPAC name is 4-(4-iodobutyl)-4,5-dihydropyrene.

Molecular Properties

Compound Name4-(4-iodobutyl)-4,5-dihydropyrene
PubChem CID12847577
Molecular FormulaC20H19I
Molecular Weight386.28 g/mol
Exact Mass386.05
IUPAC Name4-(4-iodobutyl)-4,5-dihydropyrene
SMILESICCCCC1Cc2cccc3ccc4cccc1c4c23
InChIInChI=1S/C20H19I/c21-12-2-1-5-16-13-17-8-3-6-14-10-11-15-7-4-9-18(16)20(15)19(14)17/h3-4,6-11,16H,1-2,5,12-13H2
InChIKeyPTUWOVBLZPKGMJ-UHFFFAOYSA-N
XLogP6.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.28
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

[(1R)-1,2-dihydroacenaphthylen-1-yl]methanamine
CID 92976167
(1R)-1,2-dihydroacenaphthylen-1-amine;hydrochloride
CID 67331166
11-oxatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene;pyrene
CID 87844442
11-azatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene
CID 57063162
(1S)-1-hydroperoxy-1,2-dihydroacenaphthylene
CID 129383948
[(1S)-1,2-dihydroacenaphthylen-1-yl] acetate
CID 7018923
2-undecyl-2,3-dihydro-1H-benzo[de]quinoline
CID 57090472
4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one
CID 79429274
2-(1,2-dihydroacenaphthylen-1-yl)-1H-phenalene
CID 90914506
S-[2-(1,2-dihydroacenaphthylen-1-yloxy)propyl] ethanethioate
CID 89342159
2-(1,2-dihydroacenaphthylen-1-ylamino)-N,N-diphenylacetamide
CID 68969128
1-propan-2-yl-3-[2-(3-propan-2-yl-2,3-dihydro-1H-phenalen-1-yl)ethyl]-2,3-dihydro-1H-phenalene
CID 143021438

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodobutyl)-4,5-dihydropyrene?
The IUPAC name of 4-(4-iodobutyl)-4,5-dihydropyrene (CID 12847577) is 4-(4-iodobutyl)-4,5-dihydropyrene.
What is the SMILES notation for 4-(4-iodobutyl)-4,5-dihydropyrene?
The canonical SMILES for 4-(4-iodobutyl)-4,5-dihydropyrene is ICCCCC1Cc2cccc3ccc4cccc1c4c23.
What is the InChIKey of 4-(4-iodobutyl)-4,5-dihydropyrene?
The InChIKey is PTUWOVBLZPKGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19I/c21-12-2-1-5-16-13-17-8-3-6-14-10-11-15-7-4-9-18(16)20(15)19(14)17/h3-4,6-11,16H,1-2,5,12-13H2.
What are the key properties of 4-(4-iodobutyl)-4,5-dihydropyrene?
4-(4-iodobutyl)-4,5-dihydropyrene has a molecular weight of 386.28 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodobutyl)-4,5-dihydropyrene is sourced from PubChem (CID 12847577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).