(E,3Z)-3-[5,15-bis(3,5-ditert-butylphenyl)-24H-porphyrin-2-ylidene]-1-methoxyprop-1-en-1-ol

C52H58N4O2 — CID 135556285

IUPAC(E,3Z)-3-[5,15-bis(3,5-ditert-butylphenyl)-24H-porphyrin-2-ylidene]-1-methoxyprop-1-en-1-ol
SMILESCO/C(O)=C/C=C1/C=C2N=C1/C=c1/cc/c([nH]1)=C(\c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C1=N/C(=C\C3=N/C(=C\2c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C=C3)C=C1
InChIInChI=1S/C52H58N4O2/c1-49(2,3)34-22-32(23-35(27-34)50(4,5)6)47-41-18-15-38(53-41)29-39-16-19-43(54-39)48(33-24-36(51(7,8)9)28-37(25-33)52(10,11)12)45-26-31(14-21-46(57)58-13)44(56-45)30-40-17-20-42(47)55-40/h14-30,55,57H,1-13H3/b31-14-,38-29-,40-30-,46-21+,47-42-,48-43-
InChIKeyLKCYCUFEJDFZTJ-CIDPFNFUSA-N
MW771.06 g/mol
LogP10.83
Rot. Bonds4

About (E,3Z)-3-[5,15-bis(3,5-ditert-butylphenyl)-24H-porphyrin-2-ylidene]-1-methoxyprop-1-en-1-ol

(E,3Z)-3-[5,15-bis(3,5-ditert-butylphenyl)-24H-porphyrin-2-ylidene]-1-methoxyprop-1-en-1-ol (PubChem CID 135556285) has the molecular formula C52H58N4O2 and a molecular weight of 771.06 g/mol. Its IUPAC name is (E,3Z)-3-[5,15-bis(3,5-ditert-butylphenyl)-24H-porphyrin-2-ylidene]-1-methoxyprop-1-en-1-ol.

Molecular Properties

Compound Name(E,3Z)-3-[5,15-bis(3,5-ditert-butylphenyl)-24H-porphyrin-2-ylidene]-1-methoxyprop-1-en-1-ol
PubChem CID135556285
Molecular FormulaC52H58N4O2
Molecular Weight771.06 g/mol
Exact Mass770.46
IUPAC Name(E,3Z)-3-[5,15-bis(3,5-ditert-butylphenyl)-24H-porphyrin-2-ylidene]-1-methoxyprop-1-en-1-ol
SMILESCO/C(O)=C/C=C1/C=C2N=C1/C=c1/cc/c([nH]1)=C(\c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C1=N/C(=C\C3=N/C(=C\2c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C=C3)C=C1
InChIInChI=1S/C52H58N4O2/c1-49(2,3)34-22-32(23-35(27-34)50(4,5)6)47-41-18-15-38(53-41)29-39-16-19-43(54-39)48(33-24-36(51(7,8)9)28-37(25-33)52(10,11)12)45-26-31(14-21-46(57)58-13)44(56-45)30-40-17-20-42(47)55-40/h14-30,55,57H,1-13H3/b31-14-,38-29-,40-30-,46-21+,47-42-,48-43-
InChIKeyLKCYCUFEJDFZTJ-CIDPFNFUSA-N
XLogP10.83
TPSA82.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.06
LogP ≤ 510.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,3Z)-3-[5,15-bis(3,5-ditert-butylphenyl)-24H-porphyrin-2-ylidene]-1-methoxyprop-1-en-1-ol?
The IUPAC name of (E,3Z)-3-[5,15-bis(3,5-ditert-butylphenyl)-24H-porphyrin-2-ylidene]-1-methoxyprop-1-en-1-ol (CID 135556285) is (E,3Z)-3-[5,15-bis(3,5-ditert-butylphenyl)-24H-porphyrin-2-ylidene]-1-methoxyprop-1-en-1-ol.
What is the SMILES notation for (E,3Z)-3-[5,15-bis(3,5-ditert-butylphenyl)-24H-porphyrin-2-ylidene]-1-methoxyprop-1-en-1-ol?
The canonical SMILES for (E,3Z)-3-[5,15-bis(3,5-ditert-butylphenyl)-24H-porphyrin-2-ylidene]-1-methoxyprop-1-en-1-ol is CO/C(O)=C/C=C1/C=C2N=C1/C=c1/cc/c([nH]1)=C(\c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C1=N/C(=C\C3=N/C(=C\2c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C=C3)C=C1.
What is the InChIKey of (E,3Z)-3-[5,15-bis(3,5-ditert-butylphenyl)-24H-porphyrin-2-ylidene]-1-methoxyprop-1-en-1-ol?
The InChIKey is LKCYCUFEJDFZTJ-CIDPFNFUSA-N. The full InChI is InChI=1S/C52H58N4O2/c1-49(2,3)34-22-32(23-35(27-34)50(4,5)6)47-41-18-15-38(53-41)29-39-16-19-43(54-39)48(33-24-36(51(7,8)9)28-37(25-33)52(10,11)12)45-26-31(14-21-46(57)58-13)44(56-45)30-40-17-20-42(47)55-40/h14-30,55,57H,1-13H3/b31-14-,38-29-,40-30-,46-21+,47-42-,48-43-.
What are the key properties of (E,3Z)-3-[5,15-bis(3,5-ditert-butylphenyl)-24H-porphyrin-2-ylidene]-1-methoxyprop-1-en-1-ol?
(E,3Z)-3-[5,15-bis(3,5-ditert-butylphenyl)-24H-porphyrin-2-ylidene]-1-methoxyprop-1-en-1-ol has a molecular weight of 771.06 g/mol, XLogP of 10.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3Z)-3-[5,15-bis(3,5-ditert-butylphenyl)-24H-porphyrin-2-ylidene]-1-methoxyprop-1-en-1-ol is sourced from PubChem (CID 135556285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).