ethyl 2-[3-ethoxycarbonyl-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrol-2-yl]-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrole-3-carboxylate

C88H72N12O8 — CID 139126000

IUPACethyl 2-[3-ethoxycarbonyl-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrol-2-yl]-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2[nH]c(C3=N/C(=C\c4ccc[nH]4)C=C3)c(-c3ccccc3)c2C(=O)OCC)[nH]c(C2=N/C(=C\c3ccc[nH]3)C=C2)c1-c1ccccc1.CCOC(=O)c1c(-c2[nH]c(C3=N/C(=C\c4ccc[nH]4)C=C3)c(-c3ccccc3)c2C(=O)OCC)[nH]c(C2=N/C(=C\c3ccc[nH]3)C=C2)c1-c1ccccc1
InChIInChI=1S/2C44H36N6O4/c2*1-3-53-43(51)37-35(27-13-7-5-8-14-27)39(33-21-19-31(47-33)25-29-17-11-23-45-29)49-41(37)42-38(44(52)54-4-2)36(28-15-9-6-10-16-28)40(50-42)34-22-20-32(48-34)26-30-18-12-24-46-30/h2*5-26,45-46,49-50H,3-4H2,1-2H3/b2*31-25-,32-26-
InChIKeyCPWFHBJBJOUKGT-VODUFCOJSA-N
MW1425.62 g/mol
LogP18.31
Rot. Bonds22

About ethyl 2-[3-ethoxycarbonyl-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrol-2-yl]-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrole-3-carboxylate

ethyl 2-[3-ethoxycarbonyl-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrol-2-yl]-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrole-3-carboxylate (PubChem CID 139126000) has the molecular formula C88H72N12O8 and a molecular weight of 1425.62 g/mol. Its IUPAC name is ethyl 2-[3-ethoxycarbonyl-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrol-2-yl]-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-ethoxycarbonyl-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrol-2-yl]-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrole-3-carboxylate
PubChem CID139126000
Molecular FormulaC88H72N12O8
Molecular Weight1425.62 g/mol
Exact Mass1424.56
IUPAC Nameethyl 2-[3-ethoxycarbonyl-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrol-2-yl]-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2[nH]c(C3=N/C(=C\c4ccc[nH]4)C=C3)c(-c3ccccc3)c2C(=O)OCC)[nH]c(C2=N/C(=C\c3ccc[nH]3)C=C2)c1-c1ccccc1.CCOC(=O)c1c(-c2[nH]c(C3=N/C(=C\c4ccc[nH]4)C=C3)c(-c3ccccc3)c2C(=O)OCC)[nH]c(C2=N/C(=C\c3ccc[nH]3)C=C2)c1-c1ccccc1
InChIInChI=1S/2C44H36N6O4/c2*1-3-53-43(51)37-35(27-13-7-5-8-14-27)39(33-21-19-31(47-33)25-29-17-11-23-45-29)49-41(37)42-38(44(52)54-4-2)36(28-15-9-6-10-16-28)40(50-42)34-22-20-32(48-34)26-30-18-12-24-46-30/h2*5-26,45-46,49-50H,3-4H2,1-2H3/b2*31-25-,32-26-
InChIKeyCPWFHBJBJOUKGT-VODUFCOJSA-N
XLogP18.31
TPSA280.96 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001425.62
LogP ≤ 518.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-ethoxycarbonyl-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrol-2-yl]-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

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2-[5-[(4-fluorocyclohexa-1,5-dien-1-yl)-[4-(1-methoxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]-1-[5-[(4-fluorophenyl)-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 163416674
ethyl 2-(3-ethoxycarbonyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate
CID 102037867
Methyl 4-[45,50-bis(4-ethylphenyl)-23-(4-methoxycarbonylphenyl)-8,33-dioxo-7,34-dioxa-59,60,61,62,71,72,73,78-octazapentadecacyclo[38.14.4.413,28.22,5.29,12.229,32.236,39.114,17.119,22.124,27.141,44.146,49.151,54.155,58.167,70]octaheptaconta-1(54),2(77),3,5(76),9,11,13,15,17,19(72),20,22,24,26,28(67),29(66),30,32(65),36(64),37,39(63),40(58),41,43,45,47,49(61),50,52,55(59),56,68,70(78),74-tetratriacontaen-18-yl]benzoate
CID 134951847
ethyl 2-(3-ethoxycarbonyl-4,5-diphenyl-1H-pyrrol-2-yl)-4,5-diphenyl-1H-pyrrole-3-carboxylate
CID 139095180
Methanol;bis(2,2,14,14-tetraethyl-8,20-dimethyl-25,26,27,28-tetraza-8,20-diazoniapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(24),3,5,10,12,15,17,22-octaene);tetrabenzoate
CID 139168786
methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate
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tetrazinc;tetrakis(methyl 4-[(Z)-[5-[5-[(Z)-(4-methoxycarbonylphenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-id-2-yl]pyrrol-1-id-2-yl]-pyrrol-2-ylidenemethyl]benzoate)
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tetrazinc;bis(methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-yl]pyrrol-1-id-2-yl]-pyrrol-2-ylidenemethyl]benzoate);bis(methyl 4-[(Z)-[5-[5-[(Z)-(4-methoxycarbonylphenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-id-2-yl]pyrrol-1-id-2-yl]-pyrrol-2-ylidenemethyl]benzoate)
CID 139186064
methyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate
CID 139196114

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-ethoxycarbonyl-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrol-2-yl]-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-[3-ethoxycarbonyl-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrol-2-yl]-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrole-3-carboxylate (CID 139126000) is ethyl 2-[3-ethoxycarbonyl-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrol-2-yl]-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-ethoxycarbonyl-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrol-2-yl]-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-[3-ethoxycarbonyl-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrol-2-yl]-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(-c2[nH]c(C3=N/C(=C\c4ccc[nH]4)C=C3)c(-c3ccccc3)c2C(=O)OCC)[nH]c(C2=N/C(=C\c3ccc[nH]3)C=C2)c1-c1ccccc1.CCOC(=O)c1c(-c2[nH]c(C3=N/C(=C\c4ccc[nH]4)C=C3)c(-c3ccccc3)c2C(=O)OCC)[nH]c(C2=N/C(=C\c3ccc[nH]3)C=C2)c1-c1ccccc1.
What is the InChIKey of ethyl 2-[3-ethoxycarbonyl-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrol-2-yl]-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrole-3-carboxylate?
The InChIKey is CPWFHBJBJOUKGT-VODUFCOJSA-N. The full InChI is InChI=1S/2C44H36N6O4/c2*1-3-53-43(51)37-35(27-13-7-5-8-14-27)39(33-21-19-31(47-33)25-29-17-11-23-45-29)49-41(37)42-38(44(52)54-4-2)36(28-15-9-6-10-16-28)40(50-42)34-22-20-32(48-34)26-30-18-12-24-46-30/h2*5-26,45-46,49-50H,3-4H2,1-2H3/b2*31-25-,32-26-.
What are the key properties of ethyl 2-[3-ethoxycarbonyl-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrol-2-yl]-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrole-3-carboxylate?
ethyl 2-[3-ethoxycarbonyl-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrol-2-yl]-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrole-3-carboxylate has a molecular weight of 1425.62 g/mol, XLogP of 18.31, 22 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-ethoxycarbonyl-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrol-2-yl]-4-phenyl-5-[(5Z)-5-(1H-pyrrol-2-ylmethylidene)pyrrol-2-yl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 139126000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).