4-azido-5-iodo-3,6-dimethyl-1,8-dimethylidene-4,5-dihydropyrene

C20H16IN3 — CID 58370642

IUPAC4-azido-5-iodo-3,6-dimethyl-1,8-dimethylidene-4,5-dihydropyrene
SMILESC=c1cc(C)c2c3c1ccc1c(=C)cc(C)c(c13)C(N=[N+]=[N-])C2I
InChIInChI=1S/C20H16IN3/c1-9-7-11(3)15-17-13(9)5-6-14-10(2)8-12(4)16(18(14)17)20(19(15)21)23-24-22/h5-8,19-20H,1-2H2,3-4H3
InChIKeyJPKYRYYHVRQPLW-UHFFFAOYSA-N
MW425.27 g/mol
LogP5.27
Rot. Bonds1

About 4-azido-5-iodo-3,6-dimethyl-1,8-dimethylidene-4,5-dihydropyrene

4-azido-5-iodo-3,6-dimethyl-1,8-dimethylidene-4,5-dihydropyrene (PubChem CID 58370642) has the molecular formula C20H16IN3 and a molecular weight of 425.27 g/mol. Its IUPAC name is 4-azido-5-iodo-3,6-dimethyl-1,8-dimethylidene-4,5-dihydropyrene.

Molecular Properties

Compound Name4-azido-5-iodo-3,6-dimethyl-1,8-dimethylidene-4,5-dihydropyrene
PubChem CID58370642
Molecular FormulaC20H16IN3
Molecular Weight425.27 g/mol
Exact Mass425.04
IUPAC Name4-azido-5-iodo-3,6-dimethyl-1,8-dimethylidene-4,5-dihydropyrene
SMILESC=c1cc(C)c2c3c1ccc1c(=C)cc(C)c(c13)C(N=[N+]=[N-])C2I
InChIInChI=1S/C20H16IN3/c1-9-7-11(3)15-17-13(9)5-6-14-10(2)8-12(4)16(18(14)17)20(19(15)21)23-24-22/h5-8,19-20H,1-2H2,3-4H3
InChIKeyJPKYRYYHVRQPLW-UHFFFAOYSA-N
XLogP5.27
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.27
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-azido-5-iodo-3,6-dimethyl-1,8-dimethylidene-4,5-dihydropyrene?
The IUPAC name of 4-azido-5-iodo-3,6-dimethyl-1,8-dimethylidene-4,5-dihydropyrene (CID 58370642) is 4-azido-5-iodo-3,6-dimethyl-1,8-dimethylidene-4,5-dihydropyrene.
What is the SMILES notation for 4-azido-5-iodo-3,6-dimethyl-1,8-dimethylidene-4,5-dihydropyrene?
The canonical SMILES for 4-azido-5-iodo-3,6-dimethyl-1,8-dimethylidene-4,5-dihydropyrene is C=c1cc(C)c2c3c1ccc1c(=C)cc(C)c(c13)C(N=[N+]=[N-])C2I.
What is the InChIKey of 4-azido-5-iodo-3,6-dimethyl-1,8-dimethylidene-4,5-dihydropyrene?
The InChIKey is JPKYRYYHVRQPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16IN3/c1-9-7-11(3)15-17-13(9)5-6-14-10(2)8-12(4)16(18(14)17)20(19(15)21)23-24-22/h5-8,19-20H,1-2H2,3-4H3.
What are the key properties of 4-azido-5-iodo-3,6-dimethyl-1,8-dimethylidene-4,5-dihydropyrene?
4-azido-5-iodo-3,6-dimethyl-1,8-dimethylidene-4,5-dihydropyrene has a molecular weight of 425.27 g/mol, XLogP of 5.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-5-iodo-3,6-dimethyl-1,8-dimethylidene-4,5-dihydropyrene is sourced from PubChem (CID 58370642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).