(5Z)-5-[[4-[2-[10,20-bis(4-dodecoxyphenyl)-15-[2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dihexoxyphenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,5-dihexoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C108H136N6O8S4 — CID 137265370

IUPAC(5Z)-5-[[4-[2-[10,20-bis(4-dodecoxyphenyl)-15-[2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dihexoxyphenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,5-dihexoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCCCCCCCOc1ccc(-c2c3nc(c(C#Cc4cc(OCCCCCC)c(/C=C5\SC(=S)N(CC)C5=O)cc4OCCCCCC)c4ccc([nH]4)c(-c4ccc(OCCCCCCCCCCCC)cc4)c4nc(c(C#Cc5cc(OCCCCCC)c(/C=C6\SC(=S)N(CC)C6=O)cc5OCCCCCC)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C108H136N6O8S4/c1-9-17-23-29-31-33-35-37-39-45-67-117-85-53-47-79(48-54-85)103-93-63-59-89(109-93)87(57-51-81-73-99(121-71-43-27-21-13-5)83(75-97(81)119-69-41-25-19-11-3)77-101-105(115)113(15-7)107(123)125-101)91-61-65-95(111-91)104(80-49-55-86(56-50-80)118-68-46-40-38-36-34-32-30-24-18-10-2)96-66-62-92(112-96)88(90-60-64-94(103)110-90)58-52-82-74-100(122-72-44-28-22-14-6)84(76-98(82)120-70-42-26-20-12-4)78-102-106(116)114(16-8)108(124)126-102/h47-50,53-56,59-66,73-78,109,112H,9-46,67-72H2,1-8H3/b89-87-,90-88-,91-87-,92-88-,101-77-,102-78-,103-93-,103-94-,104-95-,104-96-
InChIKeyBYIQMQUWODCALP-JBLUXCPWSA-N
MW1774.58 g/mol
LogP29.67
Rot. Bonds54

About (5Z)-5-[[4-[2-[10,20-bis(4-dodecoxyphenyl)-15-[2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dihexoxyphenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,5-dihexoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-[2-[10,20-bis(4-dodecoxyphenyl)-15-[2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dihexoxyphenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,5-dihexoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 137265370) has the molecular formula C108H136N6O8S4 and a molecular weight of 1774.58 g/mol. Its IUPAC name is (5Z)-5-[[4-[2-[10,20-bis(4-dodecoxyphenyl)-15-[2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dihexoxyphenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,5-dihexoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[2-[10,20-bis(4-dodecoxyphenyl)-15-[2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dihexoxyphenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,5-dihexoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID137265370
Molecular FormulaC108H136N6O8S4
Molecular Weight1774.58 g/mol
Exact Mass1772.93
IUPAC Name(5Z)-5-[[4-[2-[10,20-bis(4-dodecoxyphenyl)-15-[2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dihexoxyphenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,5-dihexoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCCCCCCCOc1ccc(-c2c3nc(c(C#Cc4cc(OCCCCCC)c(/C=C5\SC(=S)N(CC)C5=O)cc4OCCCCCC)c4ccc([nH]4)c(-c4ccc(OCCCCCCCCCCCC)cc4)c4nc(c(C#Cc5cc(OCCCCCC)c(/C=C6\SC(=S)N(CC)C6=O)cc5OCCCCCC)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C108H136N6O8S4/c1-9-17-23-29-31-33-35-37-39-45-67-117-85-53-47-79(48-54-85)103-93-63-59-89(109-93)87(57-51-81-73-99(121-71-43-27-21-13-5)83(75-97(81)119-69-41-25-19-11-3)77-101-105(115)113(15-7)107(123)125-101)91-61-65-95(111-91)104(80-49-55-86(56-50-80)118-68-46-40-38-36-34-32-30-24-18-10-2)96-66-62-92(112-96)88(90-60-64-94(103)110-90)58-52-82-74-100(122-72-44-28-22-14-6)84(76-98(82)120-70-42-26-20-12-4)78-102-106(116)114(16-8)108(124)126-102/h47-50,53-56,59-66,73-78,109,112H,9-46,67-72H2,1-8H3/b89-87-,90-88-,91-87-,92-88-,101-77-,102-78-,103-93-,103-94-,104-95-,104-96-
InChIKeyBYIQMQUWODCALP-JBLUXCPWSA-N
XLogP29.67
TPSA153.36 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds54
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001774.58
LogP ≤ 529.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (5Z)-5-[[4-[2-[10,20-bis(4-dodecoxyphenyl)-15-[2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dihexoxyphenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,5-dihexoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Related Compounds

5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984
2-[10,20-bis(3,4,5-trihexadecoxyphenyl)-15-(2-trimethylsilylethynyl)-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane
CID 142714095
4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136916252
5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 136754426
4-[2-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-15-[2-[7-[2-[7-[2-(4-dodecoxyphenyl)ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-7-[2-[7-[2-(4-dodecoxyphenyl)ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,1,3-benzothiadiazole
CID 122394642
(5Z)-3-ethyl-5-[[2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278309
2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 45054032
5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin
CID 139249949
5-[[5-chloro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2903912
CID 162232845
CID 162232845
5,10,15-triphenyl-20-[4-[6-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]hexoxy]phenyl]-21,23-dihydroporphyrin
CID 101169177
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2164402

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[2-[10,20-bis(4-dodecoxyphenyl)-15-[2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dihexoxyphenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,5-dihexoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[2-[10,20-bis(4-dodecoxyphenyl)-15-[2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dihexoxyphenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,5-dihexoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 137265370) is (5Z)-5-[[4-[2-[10,20-bis(4-dodecoxyphenyl)-15-[2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dihexoxyphenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,5-dihexoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-[2-[10,20-bis(4-dodecoxyphenyl)-15-[2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dihexoxyphenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,5-dihexoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[2-[10,20-bis(4-dodecoxyphenyl)-15-[2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dihexoxyphenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,5-dihexoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCCCCCCOc1ccc(-c2c3nc(c(C#Cc4cc(OCCCCCC)c(/C=C5\SC(=S)N(CC)C5=O)cc4OCCCCCC)c4ccc([nH]4)c(-c4ccc(OCCCCCCCCCCCC)cc4)c4nc(c(C#Cc5cc(OCCCCCC)c(/C=C6\SC(=S)N(CC)C6=O)cc5OCCCCCC)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of (5Z)-5-[[4-[2-[10,20-bis(4-dodecoxyphenyl)-15-[2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dihexoxyphenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,5-dihexoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BYIQMQUWODCALP-JBLUXCPWSA-N. The full InChI is InChI=1S/C108H136N6O8S4/c1-9-17-23-29-31-33-35-37-39-45-67-117-85-53-47-79(48-54-85)103-93-63-59-89(109-93)87(57-51-81-73-99(121-71-43-27-21-13-5)83(75-97(81)119-69-41-25-19-11-3)77-101-105(115)113(15-7)107(123)125-101)91-61-65-95(111-91)104(80-49-55-86(56-50-80)118-68-46-40-38-36-34-32-30-24-18-10-2)96-66-62-92(112-96)88(90-60-64-94(103)110-90)58-52-82-74-100(122-72-44-28-22-14-6)84(76-98(82)120-70-42-26-20-12-4)78-102-106(116)114(16-8)108(124)126-102/h47-50,53-56,59-66,73-78,109,112H,9-46,67-72H2,1-8H3/b89-87-,90-88-,91-87-,92-88-,101-77-,102-78-,103-93-,103-94-,104-95-,104-96-.
What are the key properties of (5Z)-5-[[4-[2-[10,20-bis(4-dodecoxyphenyl)-15-[2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dihexoxyphenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,5-dihexoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[4-[2-[10,20-bis(4-dodecoxyphenyl)-15-[2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dihexoxyphenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,5-dihexoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 1774.58 g/mol, XLogP of 29.67, 54 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[2-[10,20-bis(4-dodecoxyphenyl)-15-[2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dihexoxyphenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,5-dihexoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 137265370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).