butyl 4-[15,20-bis(4-butoxycarbonylphenyl)-10-[4-[butoxy(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoate

C64H62N4O8 — CID 135746549

IUPACbutyl 4-[15,20-bis(4-butoxycarbonylphenyl)-10-[4-[butoxy(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoate
SMILESCCCCOC(=O)c1ccc(/C2=C3\C=CC(=N3)C(=c3ccc(=C(O)OCCCC)cc3)c3ccc([nH]3)/C(c3ccc(C(=O)OCCCC)cc3)=C3/C=CC(=N3)/C(c3ccc(C(=O)OCCCC)cc3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C64H62N4O8/c1-5-9-37-73-61(69)45-21-13-41(14-22-45)57-49-29-31-51(65-49)58(42-15-23-46(24-16-42)62(70)74-38-10-6-2)53-33-35-55(67-53)60(44-19-27-48(28-20-44)64(72)76-40-12-8-4)56-36-34-54(68-56)59(52-32-30-50(57)66-52)43-17-25-47(26-18-43)63(71)75-39-11-7-3/h13-36,65,69H,5-12,37-40H2,1-4H3/b57-41-,58-53-,59-52-,60-56-,61-45+
InChIKeyWYRWHKFBBRKJRF-AXGGIWSQSA-N
MW1015.22 g/mol
LogP12.15
Rot. Bonds19

About butyl 4-[15,20-bis(4-butoxycarbonylphenyl)-10-[4-[butoxy(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoate

butyl 4-[15,20-bis(4-butoxycarbonylphenyl)-10-[4-[butoxy(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoate (PubChem CID 135746549) has the molecular formula C64H62N4O8 and a molecular weight of 1015.22 g/mol. Its IUPAC name is butyl 4-[15,20-bis(4-butoxycarbonylphenyl)-10-[4-[butoxy(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoate.

Molecular Properties

Compound Namebutyl 4-[15,20-bis(4-butoxycarbonylphenyl)-10-[4-[butoxy(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoate
PubChem CID135746549
Molecular FormulaC64H62N4O8
Molecular Weight1015.22 g/mol
Exact Mass1014.46
IUPAC Namebutyl 4-[15,20-bis(4-butoxycarbonylphenyl)-10-[4-[butoxy(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoate
SMILESCCCCOC(=O)c1ccc(/C2=C3\C=CC(=N3)C(=c3ccc(=C(O)OCCCC)cc3)c3ccc([nH]3)/C(c3ccc(C(=O)OCCCC)cc3)=C3/C=CC(=N3)/C(c3ccc(C(=O)OCCCC)cc3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C64H62N4O8/c1-5-9-37-73-61(69)45-21-13-41(14-22-45)57-49-29-31-51(65-49)58(42-15-23-46(24-16-42)62(70)74-38-10-6-2)53-33-35-55(67-53)60(44-19-27-48(28-20-44)64(72)76-40-12-8-4)56-36-34-54(68-56)59(52-32-30-50(57)66-52)43-17-25-47(26-18-43)63(71)75-39-11-7-3/h13-36,65,69H,5-12,37-40H2,1-4H3/b57-41-,58-53-,59-52-,60-56-,61-45+
InChIKeyWYRWHKFBBRKJRF-AXGGIWSQSA-N
XLogP12.15
TPSA161.23 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.22
LogP ≤ 512.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-[15,20-bis(4-butoxycarbonylphenyl)-10-[4-[butoxy(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoate with MolForge

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Related Compounds

4-[15,20-bis(4-carboxyphenyl)-10-[4-(dihydroxymethylidene)cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoic acid
CID 135764910
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
(111C)butyl benzoate
CID 11994383
1,1'-biphenyl;butyl benzoate
CID 67401065
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
butyl benzoate;hexyl benzoate
CID 22163024
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658

Frequently Asked Questions

What is the IUPAC name of butyl 4-[15,20-bis(4-butoxycarbonylphenyl)-10-[4-[butoxy(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoate?
The IUPAC name of butyl 4-[15,20-bis(4-butoxycarbonylphenyl)-10-[4-[butoxy(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoate (CID 135746549) is butyl 4-[15,20-bis(4-butoxycarbonylphenyl)-10-[4-[butoxy(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoate.
What is the SMILES notation for butyl 4-[15,20-bis(4-butoxycarbonylphenyl)-10-[4-[butoxy(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoate?
The canonical SMILES for butyl 4-[15,20-bis(4-butoxycarbonylphenyl)-10-[4-[butoxy(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoate is CCCCOC(=O)c1ccc(/C2=C3\C=CC(=N3)C(=c3ccc(=C(O)OCCCC)cc3)c3ccc([nH]3)/C(c3ccc(C(=O)OCCCC)cc3)=C3/C=CC(=N3)/C(c3ccc(C(=O)OCCCC)cc3)=C3/C=CC2=N3)cc1.
What is the InChIKey of butyl 4-[15,20-bis(4-butoxycarbonylphenyl)-10-[4-[butoxy(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoate?
The InChIKey is WYRWHKFBBRKJRF-AXGGIWSQSA-N. The full InChI is InChI=1S/C64H62N4O8/c1-5-9-37-73-61(69)45-21-13-41(14-22-45)57-49-29-31-51(65-49)58(42-15-23-46(24-16-42)62(70)74-38-10-6-2)53-33-35-55(67-53)60(44-19-27-48(28-20-44)64(72)76-40-12-8-4)56-36-34-54(68-56)59(52-32-30-50(57)66-52)43-17-25-47(26-18-43)63(71)75-39-11-7-3/h13-36,65,69H,5-12,37-40H2,1-4H3/b57-41-,58-53-,59-52-,60-56-,61-45+.
What are the key properties of butyl 4-[15,20-bis(4-butoxycarbonylphenyl)-10-[4-[butoxy(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoate?
butyl 4-[15,20-bis(4-butoxycarbonylphenyl)-10-[4-[butoxy(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoate has a molecular weight of 1015.22 g/mol, XLogP of 12.15, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[15,20-bis(4-butoxycarbonylphenyl)-10-[4-[butoxy(hydroxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-23H-porphyrin-5-yl]benzoate is sourced from PubChem (CID 135746549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).