(E)-3-[4-[(E)-2-[5-[4-[4-[5-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1,4-dimethylpyrrol-3-yl]ethenyl]thiophen-2-yl]-N-(4-propan-2-yloxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-1,3-dimethylpyrrol-2-yl]-2-cyanoprop-2-enoic acid

C53H45N5O5S2 — CID 90349819

IUPAC(E)-3-[4-[(E)-2-[5-[4-[4-[5-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1,4-dimethylpyrrol-3-yl]ethenyl]thiophen-2-yl]-N-(4-propan-2-yloxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-1,3-dimethylpyrrol-2-yl]-2-cyanoprop-2-enoic acid
SMILESCc1c(/C=C/c2ccc(-c3ccc(N(c4ccc(OC(C)C)cc4)c4ccc(-c5ccc(/C=C/c6cn(C)c(/C=C(\C#N)C(=O)O)c6C)s5)cc4)cc3)s2)cn(C)c1/C=C(\C#N)C(=O)O
InChIInChI=1S/C53H45N5O5S2/c1-33(2)63-45-19-17-44(18-20-45)58(42-13-7-36(8-14-42)50-25-23-46(64-50)21-11-38-31-56(5)48(34(38)3)27-40(29-54)52(59)60)43-15-9-37(10-16-43)51-26-24-47(65-51)22-12-39-32-57(6)49(35(39)4)28-41(30-55)53(61)62/h7-28,31-33H,1-6H3,(H,59,60)(H,61,62)/b21-11+,22-12+,40-27+,41-28+
InChIKeyNADOYMKQYHLRPZ-FSUMGOQMSA-N
MW896.11 g/mol
LogP13.02
Rot. Bonds15

About (E)-3-[4-[(E)-2-[5-[4-[4-[5-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1,4-dimethylpyrrol-3-yl]ethenyl]thiophen-2-yl]-N-(4-propan-2-yloxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-1,3-dimethylpyrrol-2-yl]-2-cyanoprop-2-enoic acid

(E)-3-[4-[(E)-2-[5-[4-[4-[5-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1,4-dimethylpyrrol-3-yl]ethenyl]thiophen-2-yl]-N-(4-propan-2-yloxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-1,3-dimethylpyrrol-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 90349819) has the molecular formula C53H45N5O5S2 and a molecular weight of 896.11 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-[5-[4-[4-[5-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1,4-dimethylpyrrol-3-yl]ethenyl]thiophen-2-yl]-N-(4-propan-2-yloxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-1,3-dimethylpyrrol-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-[5-[4-[4-[5-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1,4-dimethylpyrrol-3-yl]ethenyl]thiophen-2-yl]-N-(4-propan-2-yloxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-1,3-dimethylpyrrol-2-yl]-2-cyanoprop-2-enoic acid
PubChem CID90349819
Molecular FormulaC53H45N5O5S2
Molecular Weight896.11 g/mol
Exact Mass895.29
IUPAC Name(E)-3-[4-[(E)-2-[5-[4-[4-[5-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1,4-dimethylpyrrol-3-yl]ethenyl]thiophen-2-yl]-N-(4-propan-2-yloxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-1,3-dimethylpyrrol-2-yl]-2-cyanoprop-2-enoic acid
SMILESCc1c(/C=C/c2ccc(-c3ccc(N(c4ccc(OC(C)C)cc4)c4ccc(-c5ccc(/C=C/c6cn(C)c(/C=C(\C#N)C(=O)O)c6C)s5)cc4)cc3)s2)cn(C)c1/C=C(\C#N)C(=O)O
InChIInChI=1S/C53H45N5O5S2/c1-33(2)63-45-19-17-44(18-20-45)58(42-13-7-36(8-14-42)50-25-23-46(64-50)21-11-38-31-56(5)48(34(38)3)27-40(29-54)52(59)60)43-15-9-37(10-16-43)51-26-24-47(65-51)22-12-39-32-57(6)49(35(39)4)28-41(30-55)53(61)62/h7-28,31-33H,1-6H3,(H,59,60)(H,61,62)/b21-11+,22-12+,40-27+,41-28+
InChIKeyNADOYMKQYHLRPZ-FSUMGOQMSA-N
XLogP13.02
TPSA144.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.11
LogP ≤ 513.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-[5-[4-[4-[5-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1,4-dimethylpyrrol-3-yl]ethenyl]thiophen-2-yl]-N-(4-propan-2-yloxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-1,3-dimethylpyrrol-2-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-[5-[4-[4-[5-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1,4-dimethylpyrrol-3-yl]ethenyl]thiophen-2-yl]-N-(4-propan-2-yloxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-1,3-dimethylpyrrol-2-yl]-2-cyanoprop-2-enoic acid (CID 90349819) is (E)-3-[4-[(E)-2-[5-[4-[4-[5-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1,4-dimethylpyrrol-3-yl]ethenyl]thiophen-2-yl]-N-(4-propan-2-yloxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-1,3-dimethylpyrrol-2-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-[5-[4-[4-[5-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1,4-dimethylpyrrol-3-yl]ethenyl]thiophen-2-yl]-N-(4-propan-2-yloxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-1,3-dimethylpyrrol-2-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-[5-[4-[4-[5-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1,4-dimethylpyrrol-3-yl]ethenyl]thiophen-2-yl]-N-(4-propan-2-yloxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-1,3-dimethylpyrrol-2-yl]-2-cyanoprop-2-enoic acid is Cc1c(/C=C/c2ccc(-c3ccc(N(c4ccc(OC(C)C)cc4)c4ccc(-c5ccc(/C=C/c6cn(C)c(/C=C(\C#N)C(=O)O)c6C)s5)cc4)cc3)s2)cn(C)c1/C=C(\C#N)C(=O)O.
What is the InChIKey of (E)-3-[4-[(E)-2-[5-[4-[4-[5-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1,4-dimethylpyrrol-3-yl]ethenyl]thiophen-2-yl]-N-(4-propan-2-yloxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-1,3-dimethylpyrrol-2-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is NADOYMKQYHLRPZ-FSUMGOQMSA-N. The full InChI is InChI=1S/C53H45N5O5S2/c1-33(2)63-45-19-17-44(18-20-45)58(42-13-7-36(8-14-42)50-25-23-46(64-50)21-11-38-31-56(5)48(34(38)3)27-40(29-54)52(59)60)43-15-9-37(10-16-43)51-26-24-47(65-51)22-12-39-32-57(6)49(35(39)4)28-41(30-55)53(61)62/h7-28,31-33H,1-6H3,(H,59,60)(H,61,62)/b21-11+,22-12+,40-27+,41-28+.
What are the key properties of (E)-3-[4-[(E)-2-[5-[4-[4-[5-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1,4-dimethylpyrrol-3-yl]ethenyl]thiophen-2-yl]-N-(4-propan-2-yloxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-1,3-dimethylpyrrol-2-yl]-2-cyanoprop-2-enoic acid?
(E)-3-[4-[(E)-2-[5-[4-[4-[5-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1,4-dimethylpyrrol-3-yl]ethenyl]thiophen-2-yl]-N-(4-propan-2-yloxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-1,3-dimethylpyrrol-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 896.11 g/mol, XLogP of 13.02, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-[5-[4-[4-[5-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1,4-dimethylpyrrol-3-yl]ethenyl]thiophen-2-yl]-N-(4-propan-2-yloxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-1,3-dimethylpyrrol-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 90349819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).