2,6-ditert-butyl-4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)porphyrin-21,22,23,24-tetraid-5-yl]phenol;zinc

C76H92N4O4Zn-4 — CID 5478110

IUPAC2,6-ditert-butyl-4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)porphyrin-21,22,23,24-tetraid-5-yl]phenol;zinc
SMILESCC(C)(C)c1cc(/C2=c3\cc/c([n-]3)=C(\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3ccc([n-]3)/C(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)=c3/cc/c([n-]3)=C(\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3ccc2[n-]3)cc(C(C)(C)C)c1O.[Zn]
InChIInChI=1S/C76H92N4O4.Zn/c1-69(2,3)45-33-41(34-46(65(45)81)70(4,5)6)61-53-25-27-55(77-53)62(42-35-47(71(7,8)9)66(82)48(36-42)72(10,11)12)57-29-31-59(79-57)64(44-39-51(75(19,20)21)68(84)52(40-44)76(22,23)24)60-32-30-58(80-60)63(56-28-26-54(61)78-56)43-37-49(73(13,14)15)67(83)50(38-43)74(16,17)18;/h25-40,81-84H,1-24H3;/q-4;/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59-,64-60-;
InChIKeyWRPHKRBEKFHOBG-NZBDOVBPSA-N
MW1190.99 g/mol
LogP14.02
Rot. Bonds4

About 2,6-ditert-butyl-4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)porphyrin-21,22,23,24-tetraid-5-yl]phenol;zinc

2,6-ditert-butyl-4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)porphyrin-21,22,23,24-tetraid-5-yl]phenol;zinc (PubChem CID 5478110) has the molecular formula C76H92N4O4Zn-4 and a molecular weight of 1190.99 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)porphyrin-21,22,23,24-tetraid-5-yl]phenol;zinc.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)porphyrin-21,22,23,24-tetraid-5-yl]phenol;zinc
PubChem CID5478110
Molecular FormulaC76H92N4O4Zn-4
Molecular Weight1190.99 g/mol
Exact Mass1188.64
IUPAC Name2,6-ditert-butyl-4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)porphyrin-21,22,23,24-tetraid-5-yl]phenol;zinc
SMILESCC(C)(C)c1cc(/C2=c3\cc/c([n-]3)=C(\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3ccc([n-]3)/C(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)=c3/cc/c([n-]3)=C(\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3ccc2[n-]3)cc(C(C)(C)C)c1O.[Zn]
InChIInChI=1S/C76H92N4O4.Zn/c1-69(2,3)45-33-41(34-46(65(45)81)70(4,5)6)61-53-25-27-55(77-53)62(42-35-47(71(7,8)9)66(82)48(36-42)72(10,11)12)57-29-31-59(79-57)64(44-39-51(75(19,20)21)68(84)52(40-44)76(22,23)24)60-32-30-58(80-60)63(56-28-26-54(61)78-56)43-37-49(73(13,14)15)67(83)50(38-43)74(16,17)18;/h25-40,81-84H,1-24H3;/q-4;/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59-,64-60-;
InChIKeyWRPHKRBEKFHOBG-NZBDOVBPSA-N
XLogP14.02
TPSA137.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001190.99
LogP ≤ 514.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,6-ditert-butyl-4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)porphyrin-21,22,23,24-tetraid-5-yl]phenol;zinc with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)porphyrin-21,22,23,24-tetraid-5-yl]phenol;zinc?
The IUPAC name of 2,6-ditert-butyl-4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)porphyrin-21,22,23,24-tetraid-5-yl]phenol;zinc (CID 5478110) is 2,6-ditert-butyl-4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)porphyrin-21,22,23,24-tetraid-5-yl]phenol;zinc.
What is the SMILES notation for 2,6-ditert-butyl-4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)porphyrin-21,22,23,24-tetraid-5-yl]phenol;zinc?
The canonical SMILES for 2,6-ditert-butyl-4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)porphyrin-21,22,23,24-tetraid-5-yl]phenol;zinc is CC(C)(C)c1cc(/C2=c3\cc/c([n-]3)=C(\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3ccc([n-]3)/C(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)=c3/cc/c([n-]3)=C(\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3ccc2[n-]3)cc(C(C)(C)C)c1O.[Zn].
What is the InChIKey of 2,6-ditert-butyl-4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)porphyrin-21,22,23,24-tetraid-5-yl]phenol;zinc?
The InChIKey is WRPHKRBEKFHOBG-NZBDOVBPSA-N. The full InChI is InChI=1S/C76H92N4O4.Zn/c1-69(2,3)45-33-41(34-46(65(45)81)70(4,5)6)61-53-25-27-55(77-53)62(42-35-47(71(7,8)9)66(82)48(36-42)72(10,11)12)57-29-31-59(79-57)64(44-39-51(75(19,20)21)68(84)52(40-44)76(22,23)24)60-32-30-58(80-60)63(56-28-26-54(61)78-56)43-37-49(73(13,14)15)67(83)50(38-43)74(16,17)18;/h25-40,81-84H,1-24H3;/q-4;/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59-,64-60-;.
What are the key properties of 2,6-ditert-butyl-4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)porphyrin-21,22,23,24-tetraid-5-yl]phenol;zinc?
2,6-ditert-butyl-4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)porphyrin-21,22,23,24-tetraid-5-yl]phenol;zinc has a molecular weight of 1190.99 g/mol, XLogP of 14.02, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)porphyrin-21,22,23,24-tetraid-5-yl]phenol;zinc is sourced from PubChem (CID 5478110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).