3-deuterio-2-iodo-21,22-dihydroporphyrin

C20H13IN4 — CID 154422846

IUPAC3-deuterio-2-iodo-21,22-dihydroporphyrin
SMILES[2H]c1c(I)c2cc3nc(cc4nc(cc5ccc(cc1[nH]2)[nH]5)C=C4)C=C3
InChIInChI=1S/C20H13IN4/c21-19-10-18-9-16-4-3-14(23-16)7-12-1-2-13(22-12)8-15-5-6-17(24-15)11-20(19)25-18/h1-11,23,25H/b12-7-,13-8-,14-7-,15-8-,16-9-,17-11-,18-9-,20-11-/i10D
InChIKeyZLPSFEIJQHJIOA-IIVSXFFASA-N
MW437.26 g/mol
LogP5.26
Rot. Bonds

About 3-deuterio-2-iodo-21,22-dihydroporphyrin

3-deuterio-2-iodo-21,22-dihydroporphyrin (PubChem CID 154422846) has the molecular formula C20H13IN4 and a molecular weight of 437.26 g/mol. Its IUPAC name is 3-deuterio-2-iodo-21,22-dihydroporphyrin.

Molecular Properties

Compound Name3-deuterio-2-iodo-21,22-dihydroporphyrin
PubChem CID154422846
Molecular FormulaC20H13IN4
Molecular Weight437.26 g/mol
Exact Mass437.02
IUPAC Name3-deuterio-2-iodo-21,22-dihydroporphyrin
SMILES[2H]c1c(I)c2cc3nc(cc4nc(cc5ccc(cc1[nH]2)[nH]5)C=C4)C=C3
InChIInChI=1S/C20H13IN4/c21-19-10-18-9-16-4-3-14(23-16)7-12-1-2-13(22-12)8-15-5-6-17(24-15)11-20(19)25-18/h1-11,23,25H/b12-7-,13-8-,14-7-,15-8-,16-9-,17-11-,18-9-,20-11-/i10D
InChIKeyZLPSFEIJQHJIOA-IIVSXFFASA-N
XLogP5.26
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.26
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-deuterio-2-iodo-21,22-dihydroporphyrin?
The IUPAC name of 3-deuterio-2-iodo-21,22-dihydroporphyrin (CID 154422846) is 3-deuterio-2-iodo-21,22-dihydroporphyrin.
What is the SMILES notation for 3-deuterio-2-iodo-21,22-dihydroporphyrin?
The canonical SMILES for 3-deuterio-2-iodo-21,22-dihydroporphyrin is [2H]c1c(I)c2cc3nc(cc4nc(cc5ccc(cc1[nH]2)[nH]5)C=C4)C=C3.
What is the InChIKey of 3-deuterio-2-iodo-21,22-dihydroporphyrin?
The InChIKey is ZLPSFEIJQHJIOA-IIVSXFFASA-N. The full InChI is InChI=1S/C20H13IN4/c21-19-10-18-9-16-4-3-14(23-16)7-12-1-2-13(22-12)8-15-5-6-17(24-15)11-20(19)25-18/h1-11,23,25H/b12-7-,13-8-,14-7-,15-8-,16-9-,17-11-,18-9-,20-11-/i10D.
What are the key properties of 3-deuterio-2-iodo-21,22-dihydroporphyrin?
3-deuterio-2-iodo-21,22-dihydroporphyrin has a molecular weight of 437.26 g/mol, XLogP of 5.26, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-2-iodo-21,22-dihydroporphyrin is sourced from PubChem (CID 154422846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).