(1Z)-1-[5,15-bis(3,5-ditert-butylphenyl)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-8,24-dihydro-7H-porphyrin-2-ylidene]ethanol

C56H68N4O3 — CID 135499726

IUPAC(1Z)-1-[5,15-bis(3,5-ditert-butylphenyl)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-8,24-dihydro-7H-porphyrin-2-ylidene]ethanol
SMILESC/C(O)=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(/C3OCC(C)(C)CO3)C3=N/C(=C\2c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CC3)C=C1
InChIInChI=1S/C56H68N4O3/c1-32(61)40-29-47-49(34-24-37(54(8,9)10)27-38(25-34)55(11,12)13)43-19-21-45(59-43)50(51-62-30-56(14,15)31-63-51)44-20-18-42(58-44)48(41-17-16-39(57-41)28-46(40)60-47)33-22-35(52(2,3)4)26-36(23-33)53(5,6)7/h16-18,20,22-29,51,57,61H,19,21,30-31H2,1-15H3/b39-28-,40-32-,48-41-,49-43-,50-44+
InChIKeyCOMMJTDCODWMHW-QKUAXSKPSA-N
MW845.18 g/mol
LogP11.68
Rot. Bonds3

About (1Z)-1-[5,15-bis(3,5-ditert-butylphenyl)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-8,24-dihydro-7H-porphyrin-2-ylidene]ethanol

(1Z)-1-[5,15-bis(3,5-ditert-butylphenyl)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-8,24-dihydro-7H-porphyrin-2-ylidene]ethanol (PubChem CID 135499726) has the molecular formula C56H68N4O3 and a molecular weight of 845.18 g/mol. Its IUPAC name is (1Z)-1-[5,15-bis(3,5-ditert-butylphenyl)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-8,24-dihydro-7H-porphyrin-2-ylidene]ethanol.

Molecular Properties

Compound Name(1Z)-1-[5,15-bis(3,5-ditert-butylphenyl)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-8,24-dihydro-7H-porphyrin-2-ylidene]ethanol
PubChem CID135499726
Molecular FormulaC56H68N4O3
Molecular Weight845.18 g/mol
Exact Mass844.53
IUPAC Name(1Z)-1-[5,15-bis(3,5-ditert-butylphenyl)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-8,24-dihydro-7H-porphyrin-2-ylidene]ethanol
SMILESC/C(O)=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(/C3OCC(C)(C)CO3)C3=N/C(=C\2c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CC3)C=C1
InChIInChI=1S/C56H68N4O3/c1-32(61)40-29-47-49(34-24-37(54(8,9)10)27-38(25-34)55(11,12)13)43-19-21-45(59-43)50(51-62-30-56(14,15)31-63-51)44-20-18-42(58-44)48(41-17-16-39(57-41)28-46(40)60-47)33-22-35(52(2,3)4)26-36(23-33)53(5,6)7/h16-18,20,22-29,51,57,61H,19,21,30-31H2,1-15H3/b39-28-,40-32-,48-41-,49-43-,50-44+
InChIKeyCOMMJTDCODWMHW-QKUAXSKPSA-N
XLogP11.68
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.18
LogP ≤ 511.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (1Z)-1-[5,15-bis(3,5-ditert-butylphenyl)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-8,24-dihydro-7H-porphyrin-2-ylidene]ethanol?
The IUPAC name of (1Z)-1-[5,15-bis(3,5-ditert-butylphenyl)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-8,24-dihydro-7H-porphyrin-2-ylidene]ethanol (CID 135499726) is (1Z)-1-[5,15-bis(3,5-ditert-butylphenyl)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-8,24-dihydro-7H-porphyrin-2-ylidene]ethanol.
What is the SMILES notation for (1Z)-1-[5,15-bis(3,5-ditert-butylphenyl)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-8,24-dihydro-7H-porphyrin-2-ylidene]ethanol?
The canonical SMILES for (1Z)-1-[5,15-bis(3,5-ditert-butylphenyl)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-8,24-dihydro-7H-porphyrin-2-ylidene]ethanol is C/C(O)=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(/C3OCC(C)(C)CO3)C3=N/C(=C\2c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CC3)C=C1.
What is the InChIKey of (1Z)-1-[5,15-bis(3,5-ditert-butylphenyl)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-8,24-dihydro-7H-porphyrin-2-ylidene]ethanol?
The InChIKey is COMMJTDCODWMHW-QKUAXSKPSA-N. The full InChI is InChI=1S/C56H68N4O3/c1-32(61)40-29-47-49(34-24-37(54(8,9)10)27-38(25-34)55(11,12)13)43-19-21-45(59-43)50(51-62-30-56(14,15)31-63-51)44-20-18-42(58-44)48(41-17-16-39(57-41)28-46(40)60-47)33-22-35(52(2,3)4)26-36(23-33)53(5,6)7/h16-18,20,22-29,51,57,61H,19,21,30-31H2,1-15H3/b39-28-,40-32-,48-41-,49-43-,50-44+.
What are the key properties of (1Z)-1-[5,15-bis(3,5-ditert-butylphenyl)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-8,24-dihydro-7H-porphyrin-2-ylidene]ethanol?
(1Z)-1-[5,15-bis(3,5-ditert-butylphenyl)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-8,24-dihydro-7H-porphyrin-2-ylidene]ethanol has a molecular weight of 845.18 g/mol, XLogP of 11.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[5,15-bis(3,5-ditert-butylphenyl)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-8,24-dihydro-7H-porphyrin-2-ylidene]ethanol is sourced from PubChem (CID 135499726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).