5,15-dibutyl-10,20-diphenylporphyrin-22,24-diide;nickel(2+)

C40H36N4Ni — CID 11114854

IUPAC5,15-dibutyl-10,20-diphenylporphyrin-22,24-diide;nickel(2+)
SMILESCCCCc1c2nc(c(-c3ccccc3)c3ccc([n-]3)c(CCCC)c3nc(c(-c4ccccc4)c4ccc1[n-]4)C=C3)C=C2.[Ni+2]
InChIInChI=1S/C40H36N4.Ni/c1-3-5-17-29-31-19-23-35(41-31)39(27-13-9-7-10-14-27)37-25-21-33(43-37)30(18-6-4-2)34-22-26-38(44-34)40(28-15-11-8-12-16-28)36-24-20-32(29)42-36;/h7-16,19-26H,3-6,17-18H2,1-2H3;/q-2;+2/b31-29-,32-29-,33-30-,34-30-,39-35-,39-37-,40-36-,40-38-;
InChIKeyGOHJWISRWFDGKA-QUEJNXPWSA-N
MW631.45 g/mol
LogP9.93
Rot. Bonds8

About 5,15-dibutyl-10,20-diphenylporphyrin-22,24-diide;nickel(2+)

5,15-dibutyl-10,20-diphenylporphyrin-22,24-diide;nickel(2+) (PubChem CID 11114854) has the molecular formula C40H36N4Ni and a molecular weight of 631.45 g/mol. Its IUPAC name is 5,15-dibutyl-10,20-diphenylporphyrin-22,24-diide;nickel(2+).

Molecular Properties

Compound Name5,15-dibutyl-10,20-diphenylporphyrin-22,24-diide;nickel(2+)
PubChem CID11114854
Molecular FormulaC40H36N4Ni
Molecular Weight631.45 g/mol
Exact Mass630.23
IUPAC Name5,15-dibutyl-10,20-diphenylporphyrin-22,24-diide;nickel(2+)
SMILESCCCCc1c2nc(c(-c3ccccc3)c3ccc([n-]3)c(CCCC)c3nc(c(-c4ccccc4)c4ccc1[n-]4)C=C3)C=C2.[Ni+2]
InChIInChI=1S/C40H36N4.Ni/c1-3-5-17-29-31-19-23-35(41-31)39(27-13-9-7-10-14-27)37-25-21-33(43-37)30(18-6-4-2)34-22-26-38(44-34)40(28-15-11-8-12-16-28)36-24-20-32(29)42-36;/h7-16,19-26H,3-6,17-18H2,1-2H3;/q-2;+2/b31-29-,32-29-,33-30-,34-30-,39-35-,39-37-,40-36-,40-38-;
InChIKeyGOHJWISRWFDGKA-QUEJNXPWSA-N
XLogP9.93
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.45
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,15-dibutyl-10,20-diphenylporphyrin-22,24-diide;nickel(2+)?
The IUPAC name of 5,15-dibutyl-10,20-diphenylporphyrin-22,24-diide;nickel(2+) (CID 11114854) is 5,15-dibutyl-10,20-diphenylporphyrin-22,24-diide;nickel(2+).
What is the SMILES notation for 5,15-dibutyl-10,20-diphenylporphyrin-22,24-diide;nickel(2+)?
The canonical SMILES for 5,15-dibutyl-10,20-diphenylporphyrin-22,24-diide;nickel(2+) is CCCCc1c2nc(c(-c3ccccc3)c3ccc([n-]3)c(CCCC)c3nc(c(-c4ccccc4)c4ccc1[n-]4)C=C3)C=C2.[Ni+2].
What is the InChIKey of 5,15-dibutyl-10,20-diphenylporphyrin-22,24-diide;nickel(2+)?
The InChIKey is GOHJWISRWFDGKA-QUEJNXPWSA-N. The full InChI is InChI=1S/C40H36N4.Ni/c1-3-5-17-29-31-19-23-35(41-31)39(27-13-9-7-10-14-27)37-25-21-33(43-37)30(18-6-4-2)34-22-26-38(44-34)40(28-15-11-8-12-16-28)36-24-20-32(29)42-36;/h7-16,19-26H,3-6,17-18H2,1-2H3;/q-2;+2/b31-29-,32-29-,33-30-,34-30-,39-35-,39-37-,40-36-,40-38-;.
What are the key properties of 5,15-dibutyl-10,20-diphenylporphyrin-22,24-diide;nickel(2+)?
5,15-dibutyl-10,20-diphenylporphyrin-22,24-diide;nickel(2+) has a molecular weight of 631.45 g/mol, XLogP of 9.93, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-dibutyl-10,20-diphenylporphyrin-22,24-diide;nickel(2+) is sourced from PubChem (CID 11114854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).