zinc 4-[2-[10,15,20-tris[2,4,6-tri(propan-2-yl)phenyl]porphyrin-22,24-diid-5-yl]ethynyl]phthalic acid

C75H82N4O4Zn — CID 71697152

IUPACzinc 4-[2-[10,15,20-tris[2,4,6-tri(propan-2-yl)phenyl]porphyrin-22,24-diid-5-yl]ethynyl]phthalic acid
SMILESCC(C)c1cc(C(C)C)c(-c2c3nc(c(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)c4ccc([n-]4)c(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)c4nc(c(C#Cc5ccc(C(=O)O)c(C(=O)O)c5)c5ccc2[n-]5)C=C4)C=C3)c(C(C)C)c1.[Zn+2]
InChIInChI=1S/C75H84N4O4.Zn/c1-38(2)48-32-53(41(7)8)68(54(33-48)42(9)10)71-62-25-23-60(76-62)52(22-20-47-19-21-51(74(80)81)59(31-47)75(82)83)61-24-26-63(77-61)72(69-55(43(11)12)34-49(39(3)4)35-56(69)44(13)14)65-28-30-67(79-65)73(66-29-27-64(71)78-66)70-57(45(15)16)36-50(40(5)6)37-58(70)46(17)18;/h19,21,23-46H,1-18H3,(H4,76,77,78,79,80,81,82,83);/q;+2/p-2/b60-52-,61-52-,71-62+,71-64+,72-63+,72-65+,73-66+,73-67+;
InChIKeyRGHAFLUIOAYRCN-FGNDGGLUSA-L
MW1168.89 g/mol
LogP19.82
Rot. Bonds14

About zinc 4-[2-[10,15,20-tris[2,4,6-tri(propan-2-yl)phenyl]porphyrin-22,24-diid-5-yl]ethynyl]phthalic acid

zinc 4-[2-[10,15,20-tris[2,4,6-tri(propan-2-yl)phenyl]porphyrin-22,24-diid-5-yl]ethynyl]phthalic acid (PubChem CID 71697152) has the molecular formula C75H82N4O4Zn and a molecular weight of 1168.89 g/mol. Its IUPAC name is zinc 4-[2-[10,15,20-tris[2,4,6-tri(propan-2-yl)phenyl]porphyrin-22,24-diid-5-yl]ethynyl]phthalic acid.

Molecular Properties

Compound Namezinc 4-[2-[10,15,20-tris[2,4,6-tri(propan-2-yl)phenyl]porphyrin-22,24-diid-5-yl]ethynyl]phthalic acid
PubChem CID71697152
Molecular FormulaC75H82N4O4Zn
Molecular Weight1168.89 g/mol
Exact Mass1166.56
IUPAC Namezinc 4-[2-[10,15,20-tris[2,4,6-tri(propan-2-yl)phenyl]porphyrin-22,24-diid-5-yl]ethynyl]phthalic acid
SMILESCC(C)c1cc(C(C)C)c(-c2c3nc(c(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)c4ccc([n-]4)c(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)c4nc(c(C#Cc5ccc(C(=O)O)c(C(=O)O)c5)c5ccc2[n-]5)C=C4)C=C3)c(C(C)C)c1.[Zn+2]
InChIInChI=1S/C75H84N4O4.Zn/c1-38(2)48-32-53(41(7)8)68(54(33-48)42(9)10)71-62-25-23-60(76-62)52(22-20-47-19-21-51(74(80)81)59(31-47)75(82)83)61-24-26-63(77-61)72(69-55(43(11)12)34-49(39(3)4)35-56(69)44(13)14)65-28-30-67(79-65)73(66-29-27-64(71)78-66)70-57(45(15)16)36-50(40(5)6)37-58(70)46(17)18;/h19,21,23-46H,1-18H3,(H4,76,77,78,79,80,81,82,83);/q;+2/p-2/b60-52-,61-52-,71-62+,71-64+,72-63+,72-65+,73-66+,73-67+;
InChIKeyRGHAFLUIOAYRCN-FGNDGGLUSA-L
XLogP19.82
TPSA128.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001168.89
LogP ≤ 519.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc 4-[2-[10,15,20-tris[2,4,6-tri(propan-2-yl)phenyl]porphyrin-22,24-diid-5-yl]ethynyl]phthalic acid?
The IUPAC name of zinc 4-[2-[10,15,20-tris[2,4,6-tri(propan-2-yl)phenyl]porphyrin-22,24-diid-5-yl]ethynyl]phthalic acid (CID 71697152) is zinc 4-[2-[10,15,20-tris[2,4,6-tri(propan-2-yl)phenyl]porphyrin-22,24-diid-5-yl]ethynyl]phthalic acid.
What is the SMILES notation for zinc 4-[2-[10,15,20-tris[2,4,6-tri(propan-2-yl)phenyl]porphyrin-22,24-diid-5-yl]ethynyl]phthalic acid?
The canonical SMILES for zinc 4-[2-[10,15,20-tris[2,4,6-tri(propan-2-yl)phenyl]porphyrin-22,24-diid-5-yl]ethynyl]phthalic acid is CC(C)c1cc(C(C)C)c(-c2c3nc(c(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)c4ccc([n-]4)c(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)c4nc(c(C#Cc5ccc(C(=O)O)c(C(=O)O)c5)c5ccc2[n-]5)C=C4)C=C3)c(C(C)C)c1.[Zn+2].
What is the InChIKey of zinc 4-[2-[10,15,20-tris[2,4,6-tri(propan-2-yl)phenyl]porphyrin-22,24-diid-5-yl]ethynyl]phthalic acid?
The InChIKey is RGHAFLUIOAYRCN-FGNDGGLUSA-L. The full InChI is InChI=1S/C75H84N4O4.Zn/c1-38(2)48-32-53(41(7)8)68(54(33-48)42(9)10)71-62-25-23-60(76-62)52(22-20-47-19-21-51(74(80)81)59(31-47)75(82)83)61-24-26-63(77-61)72(69-55(43(11)12)34-49(39(3)4)35-56(69)44(13)14)65-28-30-67(79-65)73(66-29-27-64(71)78-66)70-57(45(15)16)36-50(40(5)6)37-58(70)46(17)18;/h19,21,23-46H,1-18H3,(H4,76,77,78,79,80,81,82,83);/q;+2/p-2/b60-52-,61-52-,71-62+,71-64+,72-63+,72-65+,73-66+,73-67+;.
What are the key properties of zinc 4-[2-[10,15,20-tris[2,4,6-tri(propan-2-yl)phenyl]porphyrin-22,24-diid-5-yl]ethynyl]phthalic acid?
zinc 4-[2-[10,15,20-tris[2,4,6-tri(propan-2-yl)phenyl]porphyrin-22,24-diid-5-yl]ethynyl]phthalic acid has a molecular weight of 1168.89 g/mol, XLogP of 19.82, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 4-[2-[10,15,20-tris[2,4,6-tri(propan-2-yl)phenyl]porphyrin-22,24-diid-5-yl]ethynyl]phthalic acid is sourced from PubChem (CID 71697152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).