bis((1S)-5,5,10,10,15,15,20,20-octamethyl-1H-porphyrin-22,23,24-triide);oxygen(2-);bis(zirconium(4+))

C56H66N8OZr2 — CID 139151273

IUPACbis((1S)-5,5,10,10,15,15,20,20-octamethyl-1H-porphyrin-22,23,24-triide);oxygen(2-);bis(zirconium(4+))
SMILESCC1(C)C2=N[C@@H](C=C2)C(C)(C)c2ccc([n-]2)C(C)(C)c2ccc([n-]2)C(C)(C)c2ccc1[n-]2.CC1(C)C2=N[C@@H](C=C2)C(C)(C)c2ccc([n-]2)C(C)(C)c2ccc([n-]2)C(C)(C)c2ccc1[n-]2.[O-2].[Zr+4].[Zr+4]
InChIInChI=1S/2C28H33N4.O.2Zr/c2*1-25(2)17-9-11-19(29-17)26(3,4)21-13-15-23(31-21)28(7,8)24-16-14-22(32-24)27(5,6)20-12-10-18(25)30-20;;;/h2*9-17H,1-8H3;;;/q2*-3;-2;2*+4/t2*17-;;;/m00.../s1
InChIKeyDDKPRWKYELBJCP-KNYHXMEGSA-N
MW1049.65 g/mol
LogP10.19
Rot. Bonds

About bis((1S)-5,5,10,10,15,15,20,20-octamethyl-1H-porphyrin-22,23,24-triide);oxygen(2-);bis(zirconium(4+))

bis((1S)-5,5,10,10,15,15,20,20-octamethyl-1H-porphyrin-22,23,24-triide);oxygen(2-);bis(zirconium(4+)) (PubChem CID 139151273) has the molecular formula C56H66N8OZr2 and a molecular weight of 1049.65 g/mol. Its IUPAC name is bis((1S)-5,5,10,10,15,15,20,20-octamethyl-1H-porphyrin-22,23,24-triide);oxygen(2-);bis(zirconium(4+)).

Molecular Properties

Compound Namebis((1S)-5,5,10,10,15,15,20,20-octamethyl-1H-porphyrin-22,23,24-triide);oxygen(2-);bis(zirconium(4+))
PubChem CID139151273
Molecular FormulaC56H66N8OZr2
Molecular Weight1049.65 g/mol
Exact Mass1046.35
IUPAC Namebis((1S)-5,5,10,10,15,15,20,20-octamethyl-1H-porphyrin-22,23,24-triide);oxygen(2-);bis(zirconium(4+))
SMILESCC1(C)C2=N[C@@H](C=C2)C(C)(C)c2ccc([n-]2)C(C)(C)c2ccc([n-]2)C(C)(C)c2ccc1[n-]2.CC1(C)C2=N[C@@H](C=C2)C(C)(C)c2ccc([n-]2)C(C)(C)c2ccc([n-]2)C(C)(C)c2ccc1[n-]2.[O-2].[Zr+4].[Zr+4]
InChIInChI=1S/2C28H33N4.O.2Zr/c2*1-25(2)17-9-11-19(29-17)26(3,4)21-13-15-23(31-21)28(7,8)24-16-14-22(32-24)27(5,6)20-12-10-18(25)30-20;;;/h2*9-17H,1-8H3;;;/q2*-3;-2;2*+4/t2*17-;;;/m00.../s1
InChIKeyDDKPRWKYELBJCP-KNYHXMEGSA-N
XLogP10.19
TPSA137.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.65
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of bis((1S)-5,5,10,10,15,15,20,20-octamethyl-1H-porphyrin-22,23,24-triide);oxygen(2-);bis(zirconium(4+))?
The IUPAC name of bis((1S)-5,5,10,10,15,15,20,20-octamethyl-1H-porphyrin-22,23,24-triide);oxygen(2-);bis(zirconium(4+)) (CID 139151273) is bis((1S)-5,5,10,10,15,15,20,20-octamethyl-1H-porphyrin-22,23,24-triide);oxygen(2-);bis(zirconium(4+)).
What is the SMILES notation for bis((1S)-5,5,10,10,15,15,20,20-octamethyl-1H-porphyrin-22,23,24-triide);oxygen(2-);bis(zirconium(4+))?
The canonical SMILES for bis((1S)-5,5,10,10,15,15,20,20-octamethyl-1H-porphyrin-22,23,24-triide);oxygen(2-);bis(zirconium(4+)) is CC1(C)C2=N[C@@H](C=C2)C(C)(C)c2ccc([n-]2)C(C)(C)c2ccc([n-]2)C(C)(C)c2ccc1[n-]2.CC1(C)C2=N[C@@H](C=C2)C(C)(C)c2ccc([n-]2)C(C)(C)c2ccc([n-]2)C(C)(C)c2ccc1[n-]2.[O-2].[Zr+4].[Zr+4].
What is the InChIKey of bis((1S)-5,5,10,10,15,15,20,20-octamethyl-1H-porphyrin-22,23,24-triide);oxygen(2-);bis(zirconium(4+))?
The InChIKey is DDKPRWKYELBJCP-KNYHXMEGSA-N. The full InChI is InChI=1S/2C28H33N4.O.2Zr/c2*1-25(2)17-9-11-19(29-17)26(3,4)21-13-15-23(31-21)28(7,8)24-16-14-22(32-24)27(5,6)20-12-10-18(25)30-20;;;/h2*9-17H,1-8H3;;;/q2*-3;-2;2*+4/t2*17-;;;/m00.../s1.
What are the key properties of bis((1S)-5,5,10,10,15,15,20,20-octamethyl-1H-porphyrin-22,23,24-triide);oxygen(2-);bis(zirconium(4+))?
bis((1S)-5,5,10,10,15,15,20,20-octamethyl-1H-porphyrin-22,23,24-triide);oxygen(2-);bis(zirconium(4+)) has a molecular weight of 1049.65 g/mol, XLogP of 10.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1S)-5,5,10,10,15,15,20,20-octamethyl-1H-porphyrin-22,23,24-triide);oxygen(2-);bis(zirconium(4+)) is sourced from PubChem (CID 139151273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).