1-(12-acetyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl)ethanone

C28H30N4O2 — CID 71110781

IUPAC1-(12-acetyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl)ethanone
SMILESCC(=O)c1cc2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)CC5(C)C)cc4C(C)=O)CC3(C)C
InChIInChI=1S/C28H30N4O2/c1-15(33)21-7-17-11-25-28(5,6)14-20(32-25)10-24-22(16(2)34)8-18(30-24)12-26-27(3,4)13-19(31-26)9-23(21)29-17/h7-12,29-30H,13-14H2,1-6H3/b17-11-,18-12-,19-9-,20-10-,23-9-,24-10-,25-11-,26-12-
InChIKeyQVFCIJLDRXYJKH-SBLVENQUSA-N
MW454.57 g/mol
LogP5.76
Rot. Bonds2

About 1-(12-acetyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl)ethanone

1-(12-acetyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl)ethanone (PubChem CID 71110781) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 1-(12-acetyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl)ethanone.

Molecular Properties

Compound Name1-(12-acetyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl)ethanone
PubChem CID71110781
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name1-(12-acetyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl)ethanone
SMILESCC(=O)c1cc2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)CC5(C)C)cc4C(C)=O)CC3(C)C
InChIInChI=1S/C28H30N4O2/c1-15(33)21-7-17-11-25-28(5,6)14-20(32-25)10-24-22(16(2)34)8-18(30-24)12-26-27(3,4)13-19(31-26)9-23(21)29-17/h7-12,29-30H,13-14H2,1-6H3/b17-11-,18-12-,19-9-,20-10-,23-9-,24-10-,25-11-,26-12-
InChIKeyQVFCIJLDRXYJKH-SBLVENQUSA-N
XLogP5.76
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(12-acetyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl)ethanone?
The IUPAC name of 1-(12-acetyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl)ethanone (CID 71110781) is 1-(12-acetyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl)ethanone.
What is the SMILES notation for 1-(12-acetyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl)ethanone?
The canonical SMILES for 1-(12-acetyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl)ethanone is CC(=O)c1cc2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)CC5(C)C)cc4C(C)=O)CC3(C)C.
What is the InChIKey of 1-(12-acetyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl)ethanone?
The InChIKey is QVFCIJLDRXYJKH-SBLVENQUSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-15(33)21-7-17-11-25-28(5,6)14-20(32-25)10-24-22(16(2)34)8-18(30-24)12-26-27(3,4)13-19(31-26)9-23(21)29-17/h7-12,29-30H,13-14H2,1-6H3/b17-11-,18-12-,19-9-,20-10-,23-9-,24-10-,25-11-,26-12-.
What are the key properties of 1-(12-acetyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl)ethanone?
1-(12-acetyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl)ethanone has a molecular weight of 454.57 g/mol, XLogP of 5.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12-acetyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl)ethanone is sourced from PubChem (CID 71110781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).