nickel(3+);oxolane;5,10,15,20-tetraphenylporphyrin-22,24-diide

C52H44N4NiO2+ — CID 165365900

IUPACnickel(3+);oxolane;5,10,15,20-tetraphenylporphyrin-22,24-diide
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.C1CCOC1.C1CCOC1.[Ni+3]
InChIInChI=1S/C44H28N4.2C4H8O.Ni/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;2*1-2-4-5-3-1;/h1-28H;2*1-4H2;/q-2;;;+3/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;
InChIKeyYVCYTGDUIAXMFK-NBICUONBSA-N
MW815.64 g/mol
LogP12.17
Rot. Bonds4

About nickel(3+);oxolane;5,10,15,20-tetraphenylporphyrin-22,24-diide

nickel(3+);oxolane;5,10,15,20-tetraphenylporphyrin-22,24-diide (PubChem CID 165365900) has the molecular formula C52H44N4NiO2+ and a molecular weight of 815.64 g/mol. Its IUPAC name is nickel(3+);oxolane;5,10,15,20-tetraphenylporphyrin-22,24-diide.

Molecular Properties

Compound Namenickel(3+);oxolane;5,10,15,20-tetraphenylporphyrin-22,24-diide
PubChem CID165365900
Molecular FormulaC52H44N4NiO2+
Molecular Weight815.64 g/mol
Exact Mass814.28
IUPAC Namenickel(3+);oxolane;5,10,15,20-tetraphenylporphyrin-22,24-diide
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.C1CCOC1.C1CCOC1.[Ni+3]
InChIInChI=1S/C44H28N4.2C4H8O.Ni/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;2*1-2-4-5-3-1;/h1-28H;2*1-4H2;/q-2;;;+3/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;
InChIKeyYVCYTGDUIAXMFK-NBICUONBSA-N
XLogP12.17
TPSA72.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.64
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of nickel(3+);oxolane;5,10,15,20-tetraphenylporphyrin-22,24-diide?
The IUPAC name of nickel(3+);oxolane;5,10,15,20-tetraphenylporphyrin-22,24-diide (CID 165365900) is nickel(3+);oxolane;5,10,15,20-tetraphenylporphyrin-22,24-diide.
What is the SMILES notation for nickel(3+);oxolane;5,10,15,20-tetraphenylporphyrin-22,24-diide?
The canonical SMILES for nickel(3+);oxolane;5,10,15,20-tetraphenylporphyrin-22,24-diide is C1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.C1CCOC1.C1CCOC1.[Ni+3].
What is the InChIKey of nickel(3+);oxolane;5,10,15,20-tetraphenylporphyrin-22,24-diide?
The InChIKey is YVCYTGDUIAXMFK-NBICUONBSA-N. The full InChI is InChI=1S/C44H28N4.2C4H8O.Ni/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;2*1-2-4-5-3-1;/h1-28H;2*1-4H2;/q-2;;;+3/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;.
What are the key properties of nickel(3+);oxolane;5,10,15,20-tetraphenylporphyrin-22,24-diide?
nickel(3+);oxolane;5,10,15,20-tetraphenylporphyrin-22,24-diide has a molecular weight of 815.64 g/mol, XLogP of 12.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(3+);oxolane;5,10,15,20-tetraphenylporphyrin-22,24-diide is sourced from PubChem (CID 165365900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).