methyl 4-[15-[2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate

C76H58F6N4O3S2 — CID 136797778

IUPACmethyl 4-[15-[2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(C#Cc4ccc(-c5cc(C6=C(c7cc(-c8ccc(OC)cc8)sc7C)C(F)(F)C(F)(F)C6(F)F)c(C)s5)cc4)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C76H58F6N4O3S2/c1-39-33-41(3)66(42(4)34-39)69-60-27-25-56(83-60)53(57-26-28-61(84-57)70(67-43(5)35-40(2)36-44(67)6)63-32-30-59(86-63)68(58-29-31-62(69)85-58)50-16-18-51(19-17-50)73(87)89-10)24-13-47-11-14-48(15-12-47)64-37-54(45(7)90-64)71-72(75(79,80)76(81,82)74(71,77)78)55-38-65(91-46(55)8)49-20-22-52(88-9)23-21-49/h11-12,14-23,25-38,83,86H,1-10H3/b56-53-,57-53-,68-58-,68-59-,69-60+,69-62+,70-61+,70-63+
InChIKeyVLQWFQYTQYEOHO-MCEATEBXSA-N
MW1253.45 g/mol
LogP20.61
Rot. Bonds9

About methyl 4-[15-[2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate

methyl 4-[15-[2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate (PubChem CID 136797778) has the molecular formula C76H58F6N4O3S2 and a molecular weight of 1253.45 g/mol. Its IUPAC name is methyl 4-[15-[2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[15-[2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
PubChem CID136797778
Molecular FormulaC76H58F6N4O3S2
Molecular Weight1253.45 g/mol
Exact Mass1252.39
IUPAC Namemethyl 4-[15-[2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(C#Cc4ccc(-c5cc(C6=C(c7cc(-c8ccc(OC)cc8)sc7C)C(F)(F)C(F)(F)C6(F)F)c(C)s5)cc4)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C76H58F6N4O3S2/c1-39-33-41(3)66(42(4)34-39)69-60-27-25-56(83-60)53(57-26-28-61(84-57)70(67-43(5)35-40(2)36-44(67)6)63-32-30-59(86-63)68(58-29-31-62(69)85-58)50-16-18-51(19-17-50)73(87)89-10)24-13-47-11-14-48(15-12-47)64-37-54(45(7)90-64)71-72(75(79,80)76(81,82)74(71,77)78)55-38-65(91-46(55)8)49-20-22-52(88-9)23-21-49/h11-12,14-23,25-38,83,86H,1-10H3/b56-53-,57-53-,68-58-,68-59-,69-60+,69-62+,70-61+,70-63+
InChIKeyVLQWFQYTQYEOHO-MCEATEBXSA-N
XLogP20.61
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001253.45
LogP ≤ 520.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[15-[2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[15-[2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The IUPAC name of methyl 4-[15-[2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate (CID 136797778) is methyl 4-[15-[2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[15-[2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The canonical SMILES for methyl 4-[15-[2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate is COC(=O)c1ccc(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(C#Cc4ccc(-c5cc(C6=C(c7cc(-c8ccc(OC)cc8)sc7C)C(F)(F)C(F)(F)C6(F)F)c(C)s5)cc4)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of methyl 4-[15-[2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The InChIKey is VLQWFQYTQYEOHO-MCEATEBXSA-N. The full InChI is InChI=1S/C76H58F6N4O3S2/c1-39-33-41(3)66(42(4)34-39)69-60-27-25-56(83-60)53(57-26-28-61(84-57)70(67-43(5)35-40(2)36-44(67)6)63-32-30-59(86-63)68(58-29-31-62(69)85-58)50-16-18-51(19-17-50)73(87)89-10)24-13-47-11-14-48(15-12-47)64-37-54(45(7)90-64)71-72(75(79,80)76(81,82)74(71,77)78)55-38-65(91-46(55)8)49-20-22-52(88-9)23-21-49/h11-12,14-23,25-38,83,86H,1-10H3/b56-53-,57-53-,68-58-,68-59-,69-60+,69-62+,70-61+,70-63+.
What are the key properties of methyl 4-[15-[2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
methyl 4-[15-[2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate has a molecular weight of 1253.45 g/mol, XLogP of 20.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[15-[2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 136797778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).