(Z)-2-cyano-3-[3-hexyl-5-[4-[4-hexyl-5-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoic acid

C71H63N7O2S3 — CID 177487030

IUPAC(Z)-2-cyano-3-[3-hexyl-5-[4-[4-hexyl-5-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCCCCc1cc(-c2ccc(-c3cc(CCCCCC)c(-c4c5nc(c(-c6ccc(C)cc6)c6ccc([nH]6)c(-c6ccc(C)cc6)c6nc(c(-c7ccc(C)cc7)c7ccc4[nH]7)C=C6)C=C5)s3)c3nsnc23)sc1/C=C(/C#N)C(=O)O
InChIInChI=1S/C71H63N7O2S3/c1-6-8-10-12-14-48-38-62(81-61(48)40-50(41-72)71(79)80)51-28-29-52(69-68(51)77-83-78-69)63-39-49(15-13-11-9-7-2)70(82-63)67-59-36-34-57(75-59)65(46-24-18-43(4)19-25-46)55-32-30-53(73-55)64(45-22-16-42(3)17-23-45)54-31-33-56(74-54)66(58-35-37-60(67)76-58)47-26-20-44(5)21-27-47/h16-40,73,76H,6-15H2,1-5H3,(H,79,80)/b50-40-,64-53-,64-54-,65-55-,65-57-,66-56-,66-58-,67-59+,67-60+
InChIKeyXEWDKRGIFNBLOW-QDOAKIFESA-N
MW1142.53 g/mol
LogP19.95
Rot. Bonds18

About (Z)-2-cyano-3-[3-hexyl-5-[4-[4-hexyl-5-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoic acid

(Z)-2-cyano-3-[3-hexyl-5-[4-[4-hexyl-5-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 177487030) has the molecular formula C71H63N7O2S3 and a molecular weight of 1142.53 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-hexyl-5-[4-[4-hexyl-5-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3-hexyl-5-[4-[4-hexyl-5-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoic acid
PubChem CID177487030
Molecular FormulaC71H63N7O2S3
Molecular Weight1142.53 g/mol
Exact Mass1141.42
IUPAC Name(Z)-2-cyano-3-[3-hexyl-5-[4-[4-hexyl-5-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCCCCc1cc(-c2ccc(-c3cc(CCCCCC)c(-c4c5nc(c(-c6ccc(C)cc6)c6ccc([nH]6)c(-c6ccc(C)cc6)c6nc(c(-c7ccc(C)cc7)c7ccc4[nH]7)C=C6)C=C5)s3)c3nsnc23)sc1/C=C(/C#N)C(=O)O
InChIInChI=1S/C71H63N7O2S3/c1-6-8-10-12-14-48-38-62(81-61(48)40-50(41-72)71(79)80)51-28-29-52(69-68(51)77-83-78-69)63-39-49(15-13-11-9-7-2)70(82-63)67-59-36-34-57(75-59)65(46-24-18-43(4)19-25-46)55-32-30-53(73-55)64(45-22-16-42(3)17-23-45)54-31-33-56(74-54)66(58-35-37-60(67)76-58)47-26-20-44(5)21-27-47/h16-40,73,76H,6-15H2,1-5H3,(H,79,80)/b50-40-,64-53-,64-54-,65-55-,65-57-,66-56-,66-58-,67-59+,67-60+
InChIKeyXEWDKRGIFNBLOW-QDOAKIFESA-N
XLogP19.95
TPSA144.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001142.53
LogP ≤ 519.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-cyano-3-[3-hexyl-5-[4-[4-hexyl-5-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3-hexyl-5-[4-[4-hexyl-5-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-[3-hexyl-5-[4-[4-hexyl-5-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoic acid (CID 177487030) is (Z)-2-cyano-3-[3-hexyl-5-[4-[4-hexyl-5-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-[3-hexyl-5-[4-[4-hexyl-5-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-[3-hexyl-5-[4-[4-hexyl-5-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoic acid is CCCCCCc1cc(-c2ccc(-c3cc(CCCCCC)c(-c4c5nc(c(-c6ccc(C)cc6)c6ccc([nH]6)c(-c6ccc(C)cc6)c6nc(c(-c7ccc(C)cc7)c7ccc4[nH]7)C=C6)C=C5)s3)c3nsnc23)sc1/C=C(/C#N)C(=O)O.
What is the InChIKey of (Z)-2-cyano-3-[3-hexyl-5-[4-[4-hexyl-5-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is XEWDKRGIFNBLOW-QDOAKIFESA-N. The full InChI is InChI=1S/C71H63N7O2S3/c1-6-8-10-12-14-48-38-62(81-61(48)40-50(41-72)71(79)80)51-28-29-52(69-68(51)77-83-78-69)63-39-49(15-13-11-9-7-2)70(82-63)67-59-36-34-57(75-59)65(46-24-18-43(4)19-25-46)55-32-30-53(73-55)64(45-22-16-42(3)17-23-45)54-31-33-56(74-54)66(58-35-37-60(67)76-58)47-26-20-44(5)21-27-47/h16-40,73,76H,6-15H2,1-5H3,(H,79,80)/b50-40-,64-53-,64-54-,65-55-,65-57-,66-56-,66-58-,67-59+,67-60+.
What are the key properties of (Z)-2-cyano-3-[3-hexyl-5-[4-[4-hexyl-5-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoic acid?
(Z)-2-cyano-3-[3-hexyl-5-[4-[4-hexyl-5-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 1142.53 g/mol, XLogP of 19.95, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[3-hexyl-5-[4-[4-hexyl-5-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 177487030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).