zinc 2-anthracen-9-yl-7,12,17-triethyl-3,8,13,18-tetramethylporphyrin-21,23-diide

C44H40N4Zn — CID 57375379

IUPACzinc 2-anthracen-9-yl-7,12,17-triethyl-3,8,13,18-tetramethylporphyrin-21,23-diide
SMILESCCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5CC)C(C)=C4CC)c(C)c3-c1c2ccccc2cc2ccccc12.[Zn+2]
InChIInChI=1S/C44H40N4.Zn/c1-8-30-24(4)35-21-40-32(10-3)26(6)37(47-40)23-42-43(44-33-17-13-11-15-28(33)19-29-16-12-14-18-34(29)44)27(7)38(48-42)22-41-31(9-2)25(5)36(46-41)20-39(30)45-35;/h11-23H,8-10H2,1-7H3;/q-2;+2/b35-21-,36-20-,37-23-,38-22-,39-20-,40-21-,41-22-,42-23-;
InChIKeyOTSPWUCKZLSIDR-BYVROXLVSA-N
MW690.22 g/mol
LogP11.40
Rot. Bonds4

About zinc 2-anthracen-9-yl-7,12,17-triethyl-3,8,13,18-tetramethylporphyrin-21,23-diide

zinc 2-anthracen-9-yl-7,12,17-triethyl-3,8,13,18-tetramethylporphyrin-21,23-diide (PubChem CID 57375379) has the molecular formula C44H40N4Zn and a molecular weight of 690.22 g/mol. Its IUPAC name is zinc 2-anthracen-9-yl-7,12,17-triethyl-3,8,13,18-tetramethylporphyrin-21,23-diide.

Molecular Properties

Compound Namezinc 2-anthracen-9-yl-7,12,17-triethyl-3,8,13,18-tetramethylporphyrin-21,23-diide
PubChem CID57375379
Molecular FormulaC44H40N4Zn
Molecular Weight690.22 g/mol
Exact Mass688.25
IUPAC Namezinc 2-anthracen-9-yl-7,12,17-triethyl-3,8,13,18-tetramethylporphyrin-21,23-diide
SMILESCCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5CC)C(C)=C4CC)c(C)c3-c1c2ccccc2cc2ccccc12.[Zn+2]
InChIInChI=1S/C44H40N4.Zn/c1-8-30-24(4)35-21-40-32(10-3)26(6)37(47-40)23-42-43(44-33-17-13-11-15-28(33)19-29-16-12-14-18-34(29)44)27(7)38(48-42)22-41-31(9-2)25(5)36(46-41)20-39(30)45-35;/h11-23H,8-10H2,1-7H3;/q-2;+2/b35-21-,36-20-,37-23-,38-22-,39-20-,40-21-,41-22-,42-23-;
InChIKeyOTSPWUCKZLSIDR-BYVROXLVSA-N
XLogP11.40
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.22
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze zinc 2-anthracen-9-yl-7,12,17-triethyl-3,8,13,18-tetramethylporphyrin-21,23-diide with MolForge

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Related Compounds

nickel(2+);4,10,14-triethyl-5,9,15-trimethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.020,25.026,31]hexatriaconta-1(32),2,4,6(36),7,9,11,13(34),14,16,18,20,22,24,26,28,30-heptadecaene
CID 10817925
copper 2,18-diethyl-3,7,8,12,13,17-hexamethylporphyrin-22,24-diide
CID 10625564
copper 2,8,13-triethyl-3,7,12,17-tetramethylporphyrin-22,24-diide
CID 134915764
zinc 2,7-diethyl-3,8,12,18-tetramethyl-13,17-bis(3-methylbut-3-enyl)porphyrin-22,24-diide
CID 11039412
3-[18-(3-acetyloxypropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propyl acetate;cobalt(2+)
CID 59921652
2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;platinum(4+)
CID 172547960
2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;platinum(2+)
CID 636283
bis(chlororuthenium(2+));bis(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide);hydrate
CID 50921461
tricopper;dizinc;5-[9,9-dimethyl-5-(2,8,13,17-tetraethyl-3,7,12,18-tetramethylporphyrin-22,24-diid-5-yl)xanthen-4-yl]-2,8,13,17-tetraethyl-3,7,12,18-tetramethylporphyrin-22,24-diide;2,8,13,17-tetraethyl-3,7,12,18-tetramethyl-5-[8-(2,8,13,17-tetraethyl-3,7,12,18-tetramethyl-21,23-dihydroporphyrin-5-yl)anthracen-1-yl]porphyrin-22,24-diide;2,8,13,17-tetraethyl-3,7,12,18-tetramethyl-5-[6-(2,8,13,17-tetraethyl-3,7,12,18-tetramethylporphyrin-22,24-diid-5-yl)dibenzothiophen-4-yl]porphyrin-22,24-diide
CID 162247241
CID 15974675
CID 15974675
zinc 2,8,12,18-tetraethyl-5,15-bis(3-ethynylphenyl)-3,7,13,17-tetramethylporphyrin-22,24-diide
CID 10462737
4,9,14-triethyl-5,10,15-trimethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21,23-tridecaene
CID 102210129

Frequently Asked Questions

What is the IUPAC name of zinc 2-anthracen-9-yl-7,12,17-triethyl-3,8,13,18-tetramethylporphyrin-21,23-diide?
The IUPAC name of zinc 2-anthracen-9-yl-7,12,17-triethyl-3,8,13,18-tetramethylporphyrin-21,23-diide (CID 57375379) is zinc 2-anthracen-9-yl-7,12,17-triethyl-3,8,13,18-tetramethylporphyrin-21,23-diide.
What is the SMILES notation for zinc 2-anthracen-9-yl-7,12,17-triethyl-3,8,13,18-tetramethylporphyrin-21,23-diide?
The canonical SMILES for zinc 2-anthracen-9-yl-7,12,17-triethyl-3,8,13,18-tetramethylporphyrin-21,23-diide is CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5CC)C(C)=C4CC)c(C)c3-c1c2ccccc2cc2ccccc12.[Zn+2].
What is the InChIKey of zinc 2-anthracen-9-yl-7,12,17-triethyl-3,8,13,18-tetramethylporphyrin-21,23-diide?
The InChIKey is OTSPWUCKZLSIDR-BYVROXLVSA-N. The full InChI is InChI=1S/C44H40N4.Zn/c1-8-30-24(4)35-21-40-32(10-3)26(6)37(47-40)23-42-43(44-33-17-13-11-15-28(33)19-29-16-12-14-18-34(29)44)27(7)38(48-42)22-41-31(9-2)25(5)36(46-41)20-39(30)45-35;/h11-23H,8-10H2,1-7H3;/q-2;+2/b35-21-,36-20-,37-23-,38-22-,39-20-,40-21-,41-22-,42-23-;.
What are the key properties of zinc 2-anthracen-9-yl-7,12,17-triethyl-3,8,13,18-tetramethylporphyrin-21,23-diide?
zinc 2-anthracen-9-yl-7,12,17-triethyl-3,8,13,18-tetramethylporphyrin-21,23-diide has a molecular weight of 690.22 g/mol, XLogP of 11.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 2-anthracen-9-yl-7,12,17-triethyl-3,8,13,18-tetramethylporphyrin-21,23-diide is sourced from PubChem (CID 57375379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).