1-(20-acetyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl)ethanone

C24H22N4O2 — CID 90188646

IUPAC1-(20-acetyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl)ethanone
SMILESCC(=O)c1c2nc(c(C(C)=O)c3ccc(cc4nc(cc5ccc1[nH]5)CC4)[nH]3)CC2
InChIInChI=1S/C24H22N4O2/c1-13(29)23-19-7-5-17(26-19)11-15-3-4-16(25-15)12-18-6-8-20(27-18)24(14(2)30)22-10-9-21(23)28-22/h5-8,11-12,26-27H,3-4,9-10H2,1-2H3/b15-11-,16-12-,17-11-,18-12-,23-19-,23-21-,24-20-,24-22-
InChIKeySITKVURQBPJBTL-ABJDLBHNSA-N
MW398.47 g/mol
LogP4.29
Rot. Bonds2

About 1-(20-acetyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl)ethanone

1-(20-acetyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl)ethanone (PubChem CID 90188646) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-(20-acetyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl)ethanone.

Molecular Properties

Compound Name1-(20-acetyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl)ethanone
PubChem CID90188646
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name1-(20-acetyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl)ethanone
SMILESCC(=O)c1c2nc(c(C(C)=O)c3ccc(cc4nc(cc5ccc1[nH]5)CC4)[nH]3)CC2
InChIInChI=1S/C24H22N4O2/c1-13(29)23-19-7-5-17(26-19)11-15-3-4-16(25-15)12-18-6-8-20(27-18)24(14(2)30)22-10-9-21(23)28-22/h5-8,11-12,26-27H,3-4,9-10H2,1-2H3/b15-11-,16-12-,17-11-,18-12-,23-19-,23-21-,24-20-,24-22-
InChIKeySITKVURQBPJBTL-ABJDLBHNSA-N
XLogP4.29
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(20-acetyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl)ethanone?
The IUPAC name of 1-(20-acetyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl)ethanone (CID 90188646) is 1-(20-acetyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl)ethanone.
What is the SMILES notation for 1-(20-acetyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl)ethanone?
The canonical SMILES for 1-(20-acetyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl)ethanone is CC(=O)c1c2nc(c(C(C)=O)c3ccc(cc4nc(cc5ccc1[nH]5)CC4)[nH]3)CC2.
What is the InChIKey of 1-(20-acetyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl)ethanone?
The InChIKey is SITKVURQBPJBTL-ABJDLBHNSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-13(29)23-19-7-5-17(26-19)11-15-3-4-16(25-15)12-18-6-8-20(27-18)24(14(2)30)22-10-9-21(23)28-22/h5-8,11-12,26-27H,3-4,9-10H2,1-2H3/b15-11-,16-12-,17-11-,18-12-,23-19-,23-21-,24-20-,24-22-.
What are the key properties of 1-(20-acetyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl)ethanone?
1-(20-acetyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl)ethanone has a molecular weight of 398.47 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(20-acetyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl)ethanone is sourced from PubChem (CID 90188646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).