zinc 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]-3,7,13,17-tetramethylporphyrin-22,24-diide

C62H64N4Zn — CID 11061997

IUPACzinc 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]-3,7,13,17-tetramethylporphyrin-22,24-diide
SMILESC#Cc1ccc(C#Cc2ccc(-c3c4nc(cc5[n-]c(c(C)c5CC)c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5nc(cc6[n-]c3c(C)c6CC)C(CC)=C5C)C(CC)=C4C)cc2)cc1.[Zn+2]
InChIInChI=1S/C62H64N4.Zn/c1-16-40-21-23-41(24-22-40)25-26-42-27-29-43(30-28-42)55-57-36(6)47(17-2)51(63-57)34-53-49(19-4)38(8)59(65-53)56(44-31-45(61(10,11)12)33-46(32-44)62(13,14)15)60-39(9)50(20-5)54(66-60)35-52-48(18-3)37(7)58(55)64-52;/h1,21-24,27-35H,17-20H2,2-15H3;/q-2;+2/b51-34-,52-35-,53-34-,54-35-,57-55-,58-55-,59-56-,60-56-;
InChIKeyMCMJQQUERBBHQR-MALCQCBKSA-N
MW930.61 g/mol
LogP15.30
Rot. Bonds6

About zinc 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]-3,7,13,17-tetramethylporphyrin-22,24-diide

zinc 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]-3,7,13,17-tetramethylporphyrin-22,24-diide (PubChem CID 11061997) has the molecular formula C62H64N4Zn and a molecular weight of 930.61 g/mol. Its IUPAC name is zinc 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]-3,7,13,17-tetramethylporphyrin-22,24-diide.

Molecular Properties

Compound Namezinc 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]-3,7,13,17-tetramethylporphyrin-22,24-diide
PubChem CID11061997
Molecular FormulaC62H64N4Zn
Molecular Weight930.61 g/mol
Exact Mass928.44
IUPAC Namezinc 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]-3,7,13,17-tetramethylporphyrin-22,24-diide
SMILESC#Cc1ccc(C#Cc2ccc(-c3c4nc(cc5[n-]c(c(C)c5CC)c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5nc(cc6[n-]c3c(C)c6CC)C(CC)=C5C)C(CC)=C4C)cc2)cc1.[Zn+2]
InChIInChI=1S/C62H64N4.Zn/c1-16-40-21-23-41(24-22-40)25-26-42-27-29-43(30-28-42)55-57-36(6)47(17-2)51(63-57)34-53-49(19-4)38(8)59(65-53)56(44-31-45(61(10,11)12)33-46(32-44)62(13,14)15)60-39(9)50(20-5)54(66-60)35-52-48(18-3)37(7)58(55)64-52;/h1,21-24,27-35H,17-20H2,2-15H3;/q-2;+2/b51-34-,52-35-,53-34-,54-35-,57-55-,58-55-,59-56-,60-56-;
InChIKeyMCMJQQUERBBHQR-MALCQCBKSA-N
XLogP15.30
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.61
LogP ≤ 515.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze zinc 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]-3,7,13,17-tetramethylporphyrin-22,24-diide 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

5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-15-[4-[2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide;gold(3+);tetrafluoroborate
CID 11564412
zinc 2,8,12,18-tetraethyl-5,15-bis(3-ethynylphenyl)-3,7,13,17-tetramethylporphyrin-22,24-diide
CID 10462737
zinc methyl 3-[5,15-bis(4-ethynylphenyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,22-diid-2-yl]propanoate
CID 15970050
5-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin
CID 10677453
zinc [4-[15-(4-tert-butylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethylporphyrin-21,22-diid-5-yl]phenyl]methanol
CID 15973233
5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-(4-iodophenyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin
CID 10985754
dizinc;methyl 3-[5-(3-ethynylphenyl)-15-[3-[4-[3-[15-[3-(5-hydroxy-5-methylhexa-1,3-diynyl)phenyl]-2,8,12,18-tetrakis(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]phenyl]buta-1,3-diynyl]phenyl]-8,12,18-tris(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate
CID 22835968
dicopper;4-hexyl-N,N-bis[4-[3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]aniline
CID 59227195
dicopper;2,7,12,17-tetraethyl-3,8,13,18-tetramethyl-5-[2-(2,7,12,17-tetraethyl-3,8,13,18-tetramethylporphyrin-21,23-diid-5-yl)ethyl]porphyrin-21,23-diide
CID 10855214
nickel(2+);2,3,7,8,12,13,17,18-octaethyl-5-(2-phenylethynyl)porphyrin-22,24-diide
CID 10818419
zinc 5,15-bis[3-(8-bromooctoxy)phenyl]-2,8,12,18-tetrabutyl-3,7,13,17-tetramethylporphyrin-22,24-diide
CID 56954153
zinc 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-(4-ethynylphenyl)-20,22,24,26-tetraza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23),20-dodecaene
CID 135528279

Frequently Asked Questions

What is the IUPAC name of zinc 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]-3,7,13,17-tetramethylporphyrin-22,24-diide?
The IUPAC name of zinc 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]-3,7,13,17-tetramethylporphyrin-22,24-diide (CID 11061997) is zinc 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]-3,7,13,17-tetramethylporphyrin-22,24-diide.
What is the SMILES notation for zinc 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]-3,7,13,17-tetramethylporphyrin-22,24-diide?
The canonical SMILES for zinc 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]-3,7,13,17-tetramethylporphyrin-22,24-diide is C#Cc1ccc(C#Cc2ccc(-c3c4nc(cc5[n-]c(c(C)c5CC)c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5nc(cc6[n-]c3c(C)c6CC)C(CC)=C5C)C(CC)=C4C)cc2)cc1.[Zn+2].
What is the InChIKey of zinc 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]-3,7,13,17-tetramethylporphyrin-22,24-diide?
The InChIKey is MCMJQQUERBBHQR-MALCQCBKSA-N. The full InChI is InChI=1S/C62H64N4.Zn/c1-16-40-21-23-41(24-22-40)25-26-42-27-29-43(30-28-42)55-57-36(6)47(17-2)51(63-57)34-53-49(19-4)38(8)59(65-53)56(44-31-45(61(10,11)12)33-46(32-44)62(13,14)15)60-39(9)50(20-5)54(66-60)35-52-48(18-3)37(7)58(55)64-52;/h1,21-24,27-35H,17-20H2,2-15H3;/q-2;+2/b51-34-,52-35-,53-34-,54-35-,57-55-,58-55-,59-56-,60-56-;.
What are the key properties of zinc 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]-3,7,13,17-tetramethylporphyrin-22,24-diide?
zinc 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]-3,7,13,17-tetramethylporphyrin-22,24-diide has a molecular weight of 930.61 g/mol, XLogP of 15.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]-3,7,13,17-tetramethylporphyrin-22,24-diide is sourced from PubChem (CID 11061997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).