21,22-dihydro-1H-porphyrin-2-one;titanium

C20H14N4OTi — CID 174981692

IUPAC21,22-dihydro-1H-porphyrin-2-one;titanium
SMILESO=C1C=C2C=c3ccc([nH]3)=CC3=NC(=CC4=NC(=CC1N2)C=C4)C=C3.[Ti]
InChIInChI=1S/C20H14N4O.Ti/c25-20-11-18-9-16-4-3-14(22-16)7-12-1-2-13(21-12)8-15-5-6-17(23-15)10-19(20)24-18;/h1-11,19,22,24H;
InChIKeyXCLIUMPUZCBRND-UHFFFAOYSA-N
MW374.23 g/mol
LogP0.80
Rot. Bonds

About 21,22-dihydro-1H-porphyrin-2-one;titanium

21,22-dihydro-1H-porphyrin-2-one;titanium (PubChem CID 174981692) has the molecular formula C20H14N4OTi and a molecular weight of 374.23 g/mol. Its IUPAC name is 21,22-dihydro-1H-porphyrin-2-one;titanium.

Molecular Properties

Compound Name21,22-dihydro-1H-porphyrin-2-one;titanium
PubChem CID174981692
Molecular FormulaC20H14N4OTi
Molecular Weight374.23 g/mol
Exact Mass374.06
IUPAC Name21,22-dihydro-1H-porphyrin-2-one;titanium
SMILESO=C1C=C2C=c3ccc([nH]3)=CC3=NC(=CC4=NC(=CC1N2)C=C4)C=C3.[Ti]
InChIInChI=1S/C20H14N4O.Ti/c25-20-11-18-9-16-4-3-14(22-16)7-12-1-2-13(21-12)8-15-5-6-17(23-15)10-19(20)24-18;/h1-11,19,22,24H;
InChIKeyXCLIUMPUZCBRND-UHFFFAOYSA-N
XLogP0.80
TPSA69.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 21,22-dihydro-1H-porphyrin-2-one;titanium?
The IUPAC name of 21,22-dihydro-1H-porphyrin-2-one;titanium (CID 174981692) is 21,22-dihydro-1H-porphyrin-2-one;titanium.
What is the SMILES notation for 21,22-dihydro-1H-porphyrin-2-one;titanium?
The canonical SMILES for 21,22-dihydro-1H-porphyrin-2-one;titanium is O=C1C=C2C=c3ccc([nH]3)=CC3=NC(=CC4=NC(=CC1N2)C=C4)C=C3.[Ti].
What is the InChIKey of 21,22-dihydro-1H-porphyrin-2-one;titanium?
The InChIKey is XCLIUMPUZCBRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O.Ti/c25-20-11-18-9-16-4-3-14(22-16)7-12-1-2-13(21-12)8-15-5-6-17(23-15)10-19(20)24-18;/h1-11,19,22,24H;.
What are the key properties of 21,22-dihydro-1H-porphyrin-2-one;titanium?
21,22-dihydro-1H-porphyrin-2-one;titanium has a molecular weight of 374.23 g/mol, XLogP of 0.80, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21,22-dihydro-1H-porphyrin-2-one;titanium is sourced from PubChem (CID 174981692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).