methyl 4-[15,20-bis(5-hexylthiophen-2-yl)-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate

C56H54N4O4S2 — CID 139261962

IUPACmethyl 4-[15,20-bis(5-hexylthiophen-2-yl)-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCCCCCCc1ccc(-c2c3nc(c(-c4ccc(CCCCCC)s4)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5ccc(C(=O)OC)cc5)c5ccc2[nH]5)C=C4)C=C3)s1
InChIInChI=1S/C56H54N4O4S2/c1-5-7-9-11-13-39-23-33-49(65-39)53-45-29-27-43(58-45)51(35-15-19-37(20-16-35)55(61)63-3)41-25-26-42(57-41)52(36-17-21-38(22-18-36)56(62)64-4)44-28-30-46(59-44)54(48-32-31-47(53)60-48)50-34-24-40(66-50)14-12-10-8-6-2/h15-34,58-59H,5-14H2,1-4H3/b51-41-,51-43-,52-42-,52-44-,53-45+,53-47+,54-46+,54-48+
InChIKeyGPHVDZNTTDEKMV-JPWQKZHBSA-N
MW911.21 g/mol
LogP15.27
Rot. Bonds16

About methyl 4-[15,20-bis(5-hexylthiophen-2-yl)-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate

methyl 4-[15,20-bis(5-hexylthiophen-2-yl)-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate (PubChem CID 139261962) has the molecular formula C56H54N4O4S2 and a molecular weight of 911.21 g/mol. Its IUPAC name is methyl 4-[15,20-bis(5-hexylthiophen-2-yl)-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[15,20-bis(5-hexylthiophen-2-yl)-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
PubChem CID139261962
Molecular FormulaC56H54N4O4S2
Molecular Weight911.21 g/mol
Exact Mass910.36
IUPAC Namemethyl 4-[15,20-bis(5-hexylthiophen-2-yl)-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCCCCCCc1ccc(-c2c3nc(c(-c4ccc(CCCCCC)s4)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5ccc(C(=O)OC)cc5)c5ccc2[nH]5)C=C4)C=C3)s1
InChIInChI=1S/C56H54N4O4S2/c1-5-7-9-11-13-39-23-33-49(65-39)53-45-29-27-43(58-45)51(35-15-19-37(20-16-35)55(61)63-3)41-25-26-42(57-41)52(36-17-21-38(22-18-36)56(62)64-4)44-28-30-46(59-44)54(48-32-31-47(53)60-48)50-34-24-40(66-50)14-12-10-8-6-2/h15-34,58-59H,5-14H2,1-4H3/b51-41-,51-43-,52-42-,52-44-,53-45+,53-47+,54-46+,54-48+
InChIKeyGPHVDZNTTDEKMV-JPWQKZHBSA-N
XLogP15.27
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.21
LogP ≤ 515.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[15,20-bis(5-hexylthiophen-2-yl)-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate with MolForge

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Related Compounds

Meso-tetra(4-carboxyphenyl)porphine tetramethyl ester
CID 135414044
5-(4-Methoxycarbonylphenyl)-10,15,20-triphenylporphyrin
CID 135471107
4,4'-(Porphyrin-5,15-diyl)dibenzoic acid
CID 135967706
5,15-Bis[4-(methoxycarbonyl)phenyl]-10,20-dimesitylporphyrin
CID 135428069
5-(4-Methacryloxyethoxycarbonyl phenyl)-10,15,20-triphenyl-porphyrin
CID 135962702
4,4',4'',4'''-(Porphyrin-5,10,15,20-tetrayl)tetrabenzoate
CID 136028000
5,15-Bis-(4-methoxycarbonylphenyl)-10,20-diphenylporphyrin
CID 136742195
Methyl 4-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136901894
4-[10,20-Bis(1,1,2,2,3,3,3-heptafluoropropyl)-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136103548
4-[10-(1,1,2,2,3,3,3-Heptafluoropropyl)-15-(4-methoxycarbonylphenyl)-20-methyl-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136475785
Methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,24-dihydroporphyrin-5-yl]benzoate
CID 5382014
Methyl 4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)benzoate
CID 11181451

Frequently Asked Questions

What is the IUPAC name of methyl 4-[15,20-bis(5-hexylthiophen-2-yl)-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The IUPAC name of methyl 4-[15,20-bis(5-hexylthiophen-2-yl)-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate (CID 139261962) is methyl 4-[15,20-bis(5-hexylthiophen-2-yl)-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[15,20-bis(5-hexylthiophen-2-yl)-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The canonical SMILES for methyl 4-[15,20-bis(5-hexylthiophen-2-yl)-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate is CCCCCCc1ccc(-c2c3nc(c(-c4ccc(CCCCCC)s4)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5ccc(C(=O)OC)cc5)c5ccc2[nH]5)C=C4)C=C3)s1.
What is the InChIKey of methyl 4-[15,20-bis(5-hexylthiophen-2-yl)-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The InChIKey is GPHVDZNTTDEKMV-JPWQKZHBSA-N. The full InChI is InChI=1S/C56H54N4O4S2/c1-5-7-9-11-13-39-23-33-49(65-39)53-45-29-27-43(58-45)51(35-15-19-37(20-16-35)55(61)63-3)41-25-26-42(57-41)52(36-17-21-38(22-18-36)56(62)64-4)44-28-30-46(59-44)54(48-32-31-47(53)60-48)50-34-24-40(66-50)14-12-10-8-6-2/h15-34,58-59H,5-14H2,1-4H3/b51-41-,51-43-,52-42-,52-44-,53-45+,53-47+,54-46+,54-48+.
What are the key properties of methyl 4-[15,20-bis(5-hexylthiophen-2-yl)-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
methyl 4-[15,20-bis(5-hexylthiophen-2-yl)-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate has a molecular weight of 911.21 g/mol, XLogP of 15.27, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[15,20-bis(5-hexylthiophen-2-yl)-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 139261962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).