(Z)-2-cyano-3-[4-[15-(4-methylthiophen-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid

C53H43N5O2S — CID 177405783

IUPAC(Z)-2-cyano-3-[4-[15-(4-methylthiophen-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid
SMILESCc1csc(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4ccc(/C=C(/C#N)C(=O)O)cc4)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C53H43N5O2S/c1-28-20-31(4)47(32(5)21-28)51-42-16-12-38(55-42)49(36-10-8-35(9-11-36)25-37(26-54)53(59)60)39-13-17-43(56-39)52(48-33(6)22-29(2)23-34(48)7)45-19-15-41(58-45)50(40-14-18-44(51)57-40)46-24-30(3)27-61-46/h8-25,27,55,58H,1-7H3,(H,59,60)/b37-25-,49-38-,49-39-,50-40+,50-41+,51-42+,51-44+,52-43+,52-45+
InChIKeyYRLJVJITUJLARX-FFUDNDCFSA-N
MW814.03 g/mol
LogP13.54
Rot. Bonds6

About (Z)-2-cyano-3-[4-[15-(4-methylthiophen-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid

(Z)-2-cyano-3-[4-[15-(4-methylthiophen-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 177405783) has the molecular formula C53H43N5O2S and a molecular weight of 814.03 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[15-(4-methylthiophen-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-[15-(4-methylthiophen-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid
PubChem CID177405783
Molecular FormulaC53H43N5O2S
Molecular Weight814.03 g/mol
Exact Mass813.31
IUPAC Name(Z)-2-cyano-3-[4-[15-(4-methylthiophen-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid
SMILESCc1csc(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4ccc(/C=C(/C#N)C(=O)O)cc4)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C53H43N5O2S/c1-28-20-31(4)47(32(5)21-28)51-42-16-12-38(55-42)49(36-10-8-35(9-11-36)25-37(26-54)53(59)60)39-13-17-43(56-39)52(48-33(6)22-29(2)23-34(48)7)45-19-15-41(58-45)50(40-14-18-44(51)57-40)46-24-30(3)27-61-46/h8-25,27,55,58H,1-7H3,(H,59,60)/b37-25-,49-38-,49-39-,50-40+,50-41+,51-42+,51-44+,52-43+,52-45+
InChIKeyYRLJVJITUJLARX-FFUDNDCFSA-N
XLogP13.54
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.03
LogP ≤ 513.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-2-cyano-3-[4-[15-(4-methylthiophen-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-2-cyano-3-[7-[(E)-2-[7-[(E)-2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]prop-2-enoic acid
CID 102308983
(Z)-2-cyano-3-[4-[15-[4-[15,16,24,25,33,34-hexakis[2,6-di(propan-2-yl)phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid
CID 177444614
(E)-2-cyano-3-[4-[4-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]prop-2-enoic acid
CID 155033037
S-[[4-[15-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate
CID 136693237
S-[[4-[15-formyl-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate
CID 135489289
5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 11029253
11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene
CID 177402176
10,20-bis(4-tert-butylphenyl)-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carbaldehyde
CID 135423412
4-[15-(1-methylimidazol-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde
CID 136805827
4-[20-bromo-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde
CID 135964269
10,20-bis(4-methylphenyl)-5-(4-prop-2-enylphenyl)-15-(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 11411742
4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-N,N-bis[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]aniline
CID 102500799

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[15-(4-methylthiophen-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-[4-[15-(4-methylthiophen-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid (CID 177405783) is (Z)-2-cyano-3-[4-[15-(4-methylthiophen-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-[4-[15-(4-methylthiophen-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-[4-[15-(4-methylthiophen-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid is Cc1csc(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4ccc(/C=C(/C#N)C(=O)O)cc4)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of (Z)-2-cyano-3-[4-[15-(4-methylthiophen-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid?
The InChIKey is YRLJVJITUJLARX-FFUDNDCFSA-N. The full InChI is InChI=1S/C53H43N5O2S/c1-28-20-31(4)47(32(5)21-28)51-42-16-12-38(55-42)49(36-10-8-35(9-11-36)25-37(26-54)53(59)60)39-13-17-43(56-39)52(48-33(6)22-29(2)23-34(48)7)45-19-15-41(58-45)50(40-14-18-44(51)57-40)46-24-30(3)27-61-46/h8-25,27,55,58H,1-7H3,(H,59,60)/b37-25-,49-38-,49-39-,50-40+,50-41+,51-42+,51-44+,52-43+,52-45+.
What are the key properties of (Z)-2-cyano-3-[4-[15-(4-methylthiophen-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid?
(Z)-2-cyano-3-[4-[15-(4-methylthiophen-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 814.03 g/mol, XLogP of 13.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-[15-(4-methylthiophen-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 177405783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).