methyl 4-[15-[4-[hydroxy(methoxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-10,20-bis(2,4,6-trimethylphenyl)-23H-porphyrin-5-yl]benzoate

C54H46N4O4 — CID 135756275

IUPACmethyl 4-[15-[4-[hydroxy(methoxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-10,20-bis(2,4,6-trimethylphenyl)-23H-porphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(/C2=C3\C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)C(=c3ccc(=C(O)OC)cc3)c3ccc([nH]3)/C(c3c(C)cc(C)cc3C)=C3/C=CC2=N3)cc1
InChIInChI=1S/C54H46N4O4/c1-29-25-31(3)47(32(4)26-29)51-43-21-17-39(55-43)49(35-9-13-37(14-10-35)53(59)61-7)41-19-23-45(57-41)52(48-33(5)27-30(2)28-34(48)6)46-24-20-42(58-46)50(40-18-22-44(51)56-40)36-11-15-38(16-12-36)54(60)62-8/h9-28,55,59H,1-8H3/b49-35-,50-42-,51-44+,52-45+,53-37-
InChIKeyVRLHIYAVVWUSAP-OGIYRCJYSA-N
MW814.99 g/mol
LogP9.75
Rot. Bonds5

About methyl 4-[15-[4-[hydroxy(methoxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-10,20-bis(2,4,6-trimethylphenyl)-23H-porphyrin-5-yl]benzoate

methyl 4-[15-[4-[hydroxy(methoxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-10,20-bis(2,4,6-trimethylphenyl)-23H-porphyrin-5-yl]benzoate (PubChem CID 135756275) has the molecular formula C54H46N4O4 and a molecular weight of 814.99 g/mol. Its IUPAC name is methyl 4-[15-[4-[hydroxy(methoxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-10,20-bis(2,4,6-trimethylphenyl)-23H-porphyrin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[15-[4-[hydroxy(methoxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-10,20-bis(2,4,6-trimethylphenyl)-23H-porphyrin-5-yl]benzoate
PubChem CID135756275
Molecular FormulaC54H46N4O4
Molecular Weight814.99 g/mol
Exact Mass814.35
IUPAC Namemethyl 4-[15-[4-[hydroxy(methoxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-10,20-bis(2,4,6-trimethylphenyl)-23H-porphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(/C2=C3\C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)C(=c3ccc(=C(O)OC)cc3)c3ccc([nH]3)/C(c3c(C)cc(C)cc3C)=C3/C=CC2=N3)cc1
InChIInChI=1S/C54H46N4O4/c1-29-25-31(3)47(32(4)26-29)51-43-21-17-39(55-43)49(35-9-13-37(14-10-35)53(59)61-7)41-19-23-45(57-41)52(48-33(5)27-30(2)28-34(48)6)46-24-20-42(58-46)50(40-18-22-44(51)56-40)36-11-15-38(16-12-36)54(60)62-8/h9-28,55,59H,1-8H3/b49-35-,50-42-,51-44+,52-45+,53-37-
InChIKeyVRLHIYAVVWUSAP-OGIYRCJYSA-N
XLogP9.75
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.99
LogP ≤ 59.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[15-[4-[hydroxy(methoxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-10,20-bis(2,4,6-trimethylphenyl)-23H-porphyrin-5-yl]benzoate with MolForge

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Related Compounds

ethane;methyl 4-[(2Z,6Z,11Z)-7,12,17-tripyridin-4-yl-22,23,24,25-tetrazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17,18,20-dodecaen-2-yl]benzoate
CID 176946223
4-[17-(4-acetylphenyl)-7,12-bis(4-carboxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl]benzoic acid
CID 163973723
methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate
CID 90893540
3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;zinc
CID 170159980
[6-methyl-18,23-bis(4-methylphenyl)-9-phenyl-12,27,28,29-tetrazaheptacyclo[22.2.1.110,13.114,17.119,22.02,11.03,8]triaconta-1,3(8),4,6,9,11,13(30),14,16,18,20,22(28),23,25-tetradecaen-30-yl] benzoate
CID 135489444
4-[10,15,20-tris(4-carboxyphenyl)-4,21,22,24-tetrahydroporphyrin-5-yl]benzoic acid
CID 162272184
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)benzoate
CID 177440288
12,27-bis(2,4,6-trimethylphenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene
CID 137274510
(5Z,14Z,19Z)-10,10-dimethyl-5,15,20-triphenyl-21H-porphyrin
CID 136832644
4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one
CID 51353535

Frequently Asked Questions

What is the IUPAC name of methyl 4-[15-[4-[hydroxy(methoxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-10,20-bis(2,4,6-trimethylphenyl)-23H-porphyrin-5-yl]benzoate?
The IUPAC name of methyl 4-[15-[4-[hydroxy(methoxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-10,20-bis(2,4,6-trimethylphenyl)-23H-porphyrin-5-yl]benzoate (CID 135756275) is methyl 4-[15-[4-[hydroxy(methoxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-10,20-bis(2,4,6-trimethylphenyl)-23H-porphyrin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[15-[4-[hydroxy(methoxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-10,20-bis(2,4,6-trimethylphenyl)-23H-porphyrin-5-yl]benzoate?
The canonical SMILES for methyl 4-[15-[4-[hydroxy(methoxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-10,20-bis(2,4,6-trimethylphenyl)-23H-porphyrin-5-yl]benzoate is COC(=O)c1ccc(/C2=C3\C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)C(=c3ccc(=C(O)OC)cc3)c3ccc([nH]3)/C(c3c(C)cc(C)cc3C)=C3/C=CC2=N3)cc1.
What is the InChIKey of methyl 4-[15-[4-[hydroxy(methoxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-10,20-bis(2,4,6-trimethylphenyl)-23H-porphyrin-5-yl]benzoate?
The InChIKey is VRLHIYAVVWUSAP-OGIYRCJYSA-N. The full InChI is InChI=1S/C54H46N4O4/c1-29-25-31(3)47(32(4)26-29)51-43-21-17-39(55-43)49(35-9-13-37(14-10-35)53(59)61-7)41-19-23-45(57-41)52(48-33(5)27-30(2)28-34(48)6)46-24-20-42(58-46)50(40-18-22-44(51)56-40)36-11-15-38(16-12-36)54(60)62-8/h9-28,55,59H,1-8H3/b49-35-,50-42-,51-44+,52-45+,53-37-.
What are the key properties of methyl 4-[15-[4-[hydroxy(methoxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-10,20-bis(2,4,6-trimethylphenyl)-23H-porphyrin-5-yl]benzoate?
methyl 4-[15-[4-[hydroxy(methoxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-10,20-bis(2,4,6-trimethylphenyl)-23H-porphyrin-5-yl]benzoate has a molecular weight of 814.99 g/mol, XLogP of 9.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[15-[4-[hydroxy(methoxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-10,20-bis(2,4,6-trimethylphenyl)-23H-porphyrin-5-yl]benzoate is sourced from PubChem (CID 135756275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).