nickel(2+);prop-2-ynyl (E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoate

C44H28N4NiO2 — CID 135872708

IUPACnickel(2+);prop-2-ynyl (E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoate
SMILESC#CCOC(=O)/C=C/c1c2nc(c(-c3ccccc3)c3ccc([n-]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[n-]4)C=C3)C=C2.[Ni+2]
InChIInChI=1S/C44H29N4O2.Ni/c1-2-28-50-41(49)27-18-32-33-19-21-35(45-33)42(29-12-6-3-7-13-29)37-23-25-39(47-37)44(31-16-10-5-11-17-31)40-26-24-38(48-40)43(30-14-8-4-9-15-30)36-22-20-34(32)46-36;/h1,3-27H,28H2,(H-,45,46,47,48,49);/q-1;+2/p-1/b33-32-,34-32-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyISEAJQZFAMNVPF-LOSHBWSYSA-M
MW703.43 g/mol
LogP9.10
Rot. Bonds6

About nickel(2+);prop-2-ynyl (E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoate

nickel(2+);prop-2-ynyl (E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoate (PubChem CID 135872708) has the molecular formula C44H28N4NiO2 and a molecular weight of 703.43 g/mol. Its IUPAC name is nickel(2+);prop-2-ynyl (E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoate.

Molecular Properties

Compound Namenickel(2+);prop-2-ynyl (E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoate
PubChem CID135872708
Molecular FormulaC44H28N4NiO2
Molecular Weight703.43 g/mol
Exact Mass702.16
IUPAC Namenickel(2+);prop-2-ynyl (E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoate
SMILESC#CCOC(=O)/C=C/c1c2nc(c(-c3ccccc3)c3ccc([n-]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[n-]4)C=C3)C=C2.[Ni+2]
InChIInChI=1S/C44H29N4O2.Ni/c1-2-28-50-41(49)27-18-32-33-19-21-35(45-33)42(29-12-6-3-7-13-29)37-23-25-39(47-37)44(31-16-10-5-11-17-31)40-26-24-38(48-40)43(30-14-8-4-9-15-30)36-22-20-34(32)46-36;/h1,3-27H,28H2,(H-,45,46,47,48,49);/q-1;+2/p-1/b33-32-,34-32-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyISEAJQZFAMNVPF-LOSHBWSYSA-M
XLogP9.10
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.43
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze nickel(2+);prop-2-ynyl (E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

nickel(2+);(E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoyl chloride
CID 135872704
methyl (E)-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)but-2-enoate;nickel(2+)
CID 25229252
copper(1+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 5260273
manganese(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 636232
CID 170997510
CID 170997510
dizinc;5,10,15-triphenyl-20-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)porphyrin-22,24-diide
CID 134908932
chlororuthenium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 169046484
(Z)-4-hydroxypent-3-en-2-one;lanthanum;5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 139247176
bis(acetonitrile);nickel(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 146014610
gold;methyl 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzoate
CID 162468799
dimethyl 2,7,12,17-tetraphenyl-25,27-diaza-26,28-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate;nickel(2+)
CID 15884671
5,15-dinaphthalen-2-yl-10-phenyl-20-propa-1,2-dienylporphyrin-22,24-diide;nickel(2+)
CID 71615538

Frequently Asked Questions

What is the IUPAC name of nickel(2+);prop-2-ynyl (E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoate?
The IUPAC name of nickel(2+);prop-2-ynyl (E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoate (CID 135872708) is nickel(2+);prop-2-ynyl (E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoate.
What is the SMILES notation for nickel(2+);prop-2-ynyl (E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoate?
The canonical SMILES for nickel(2+);prop-2-ynyl (E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoate is C#CCOC(=O)/C=C/c1c2nc(c(-c3ccccc3)c3ccc([n-]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[n-]4)C=C3)C=C2.[Ni+2].
What is the InChIKey of nickel(2+);prop-2-ynyl (E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoate?
The InChIKey is ISEAJQZFAMNVPF-LOSHBWSYSA-M. The full InChI is InChI=1S/C44H29N4O2.Ni/c1-2-28-50-41(49)27-18-32-33-19-21-35(45-33)42(29-12-6-3-7-13-29)37-23-25-39(47-37)44(31-16-10-5-11-17-31)40-26-24-38(48-40)43(30-14-8-4-9-15-30)36-22-20-34(32)46-36;/h1,3-27H,28H2,(H-,45,46,47,48,49);/q-1;+2/p-1/b33-32-,34-32-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;.
What are the key properties of nickel(2+);prop-2-ynyl (E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoate?
nickel(2+);prop-2-ynyl (E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoate has a molecular weight of 703.43 g/mol, XLogP of 9.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);prop-2-ynyl (E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoate is sourced from PubChem (CID 135872708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).