5-[(Z)-2-methoxy-3-(4-propan-2-ylphenyl)but-1-enoxy]pentyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate

C64H58N4O4 — CID 155540494

IUPAC5-[(Z)-2-methoxy-3-(4-propan-2-ylphenyl)but-1-enoxy]pentyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate
SMILESCO/C(=C\OCCCCCOC(=O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C64H58N4O4/c1-42(2)44-23-25-45(26-24-44)43(3)59(70-4)41-71-39-15-8-16-40-72-64(69)50-29-27-49(28-30-50)63-57-37-35-55(67-57)61(47-19-11-6-12-20-47)53-33-31-51(65-53)60(46-17-9-5-10-18-46)52-32-34-54(66-52)62(48-21-13-7-14-22-48)56-36-38-58(63)68-56/h5-7,9-14,17-38,41-43,65,68H,8,15-16,39-40H2,1-4H3/b59-41-,60-51-,60-52-,61-53-,61-55-,62-54-,62-56-,63-57-,63-58-
InChIKeyRIGPTQDKTCZRPH-BEVLABRNSA-N
MW947.19 g/mol
LogP16.08
Rot. Bonds16

About 5-[(Z)-2-methoxy-3-(4-propan-2-ylphenyl)but-1-enoxy]pentyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate

5-[(Z)-2-methoxy-3-(4-propan-2-ylphenyl)but-1-enoxy]pentyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate (PubChem CID 155540494) has the molecular formula C64H58N4O4 and a molecular weight of 947.19 g/mol. Its IUPAC name is 5-[(Z)-2-methoxy-3-(4-propan-2-ylphenyl)but-1-enoxy]pentyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate.

Molecular Properties

Compound Name5-[(Z)-2-methoxy-3-(4-propan-2-ylphenyl)but-1-enoxy]pentyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate
PubChem CID155540494
Molecular FormulaC64H58N4O4
Molecular Weight947.19 g/mol
Exact Mass946.45
IUPAC Name5-[(Z)-2-methoxy-3-(4-propan-2-ylphenyl)but-1-enoxy]pentyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate
SMILESCO/C(=C\OCCCCCOC(=O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C64H58N4O4/c1-42(2)44-23-25-45(26-24-44)43(3)59(70-4)41-71-39-15-8-16-40-72-64(69)50-29-27-49(28-30-50)63-57-37-35-55(67-57)61(47-19-11-6-12-20-47)53-33-31-51(65-53)60(46-17-9-5-10-18-46)52-32-34-54(66-52)62(48-21-13-7-14-22-48)56-36-38-58(63)68-56/h5-7,9-14,17-38,41-43,65,68H,8,15-16,39-40H2,1-4H3/b59-41-,60-51-,60-52-,61-53-,61-55-,62-54-,62-56-,63-57-,63-58-
InChIKeyRIGPTQDKTCZRPH-BEVLABRNSA-N
XLogP16.08
TPSA102.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.19
LogP ≤ 516.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-methoxy-3-(4-propan-2-ylphenyl)but-1-enoxy]pentyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate?
The IUPAC name of 5-[(Z)-2-methoxy-3-(4-propan-2-ylphenyl)but-1-enoxy]pentyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate (CID 155540494) is 5-[(Z)-2-methoxy-3-(4-propan-2-ylphenyl)but-1-enoxy]pentyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate.
What is the SMILES notation for 5-[(Z)-2-methoxy-3-(4-propan-2-ylphenyl)but-1-enoxy]pentyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate?
The canonical SMILES for 5-[(Z)-2-methoxy-3-(4-propan-2-ylphenyl)but-1-enoxy]pentyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate is CO/C(=C\OCCCCCOC(=O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(C)c1ccc(C(C)C)cc1.
What is the InChIKey of 5-[(Z)-2-methoxy-3-(4-propan-2-ylphenyl)but-1-enoxy]pentyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate?
The InChIKey is RIGPTQDKTCZRPH-BEVLABRNSA-N. The full InChI is InChI=1S/C64H58N4O4/c1-42(2)44-23-25-45(26-24-44)43(3)59(70-4)41-71-39-15-8-16-40-72-64(69)50-29-27-49(28-30-50)63-57-37-35-55(67-57)61(47-19-11-6-12-20-47)53-33-31-51(65-53)60(46-17-9-5-10-18-46)52-32-34-54(66-52)62(48-21-13-7-14-22-48)56-36-38-58(63)68-56/h5-7,9-14,17-38,41-43,65,68H,8,15-16,39-40H2,1-4H3/b59-41-,60-51-,60-52-,61-53-,61-55-,62-54-,62-56-,63-57-,63-58-.
What are the key properties of 5-[(Z)-2-methoxy-3-(4-propan-2-ylphenyl)but-1-enoxy]pentyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate?
5-[(Z)-2-methoxy-3-(4-propan-2-ylphenyl)but-1-enoxy]pentyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate has a molecular weight of 947.19 g/mol, XLogP of 16.08, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-methoxy-3-(4-propan-2-ylphenyl)but-1-enoxy]pentyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate is sourced from PubChem (CID 155540494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).