2-(2,5-dihydroxypyrrol-1-yl)-N-[4-[[5-[[2-(2,5-dihydroxypyrrol-1-yl)-3-dodecylbenzoyl]amino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-3-dodecylbenzamide

C65H74Cl6N8O8 — CID 54396956

IUPAC2-(2,5-dihydroxypyrrol-1-yl)-N-[4-[[5-[[2-(2,5-dihydroxypyrrol-1-yl)-3-dodecylbenzoyl]amino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-3-dodecylbenzamide
SMILESCCCCCCCCCCCCc1cccc(C(=O)Nc2[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c(=O)c2Cc2c(NC(=O)c3cccc(CCCCCCCCCCCC)c3-n3c(O)ccc3O)[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c2=O)c1-n1c(O)ccc1O
InChIInChI=1S/C65H74Cl6N8O8/c1-3-5-7-9-11-13-15-17-19-21-25-40-27-23-29-44(56(40)76-52(80)31-32-53(76)81)62(84)72-60-46(64(86)78(74-60)58-48(68)35-42(66)36-49(58)69)39-47-61(75-79(65(47)87)59-50(70)37-43(67)38-51(59)71)73-63(85)45-30-24-28-41(57(45)77-54(82)33-34-55(77)83)26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-38,74-75,80-83H,3-22,25-26,39H2,1-2H3,(H,72,84)(H,73,85)
InChIKeyVKQZSQWDCGVFFP-UHFFFAOYSA-N
MW1308.07 g/mol
LogP17.99
Rot. Bonds32

About 2-(2,5-dihydroxypyrrol-1-yl)-N-[4-[[5-[[2-(2,5-dihydroxypyrrol-1-yl)-3-dodecylbenzoyl]amino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-3-dodecylbenzamide

2-(2,5-dihydroxypyrrol-1-yl)-N-[4-[[5-[[2-(2,5-dihydroxypyrrol-1-yl)-3-dodecylbenzoyl]amino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-3-dodecylbenzamide (PubChem CID 54396956) has the molecular formula C65H74Cl6N8O8 and a molecular weight of 1308.07 g/mol. Its IUPAC name is 2-(2,5-dihydroxypyrrol-1-yl)-N-[4-[[5-[[2-(2,5-dihydroxypyrrol-1-yl)-3-dodecylbenzoyl]amino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-3-dodecylbenzamide.

Molecular Properties

Compound Name2-(2,5-dihydroxypyrrol-1-yl)-N-[4-[[5-[[2-(2,5-dihydroxypyrrol-1-yl)-3-dodecylbenzoyl]amino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-3-dodecylbenzamide
PubChem CID54396956
Molecular FormulaC65H74Cl6N8O8
Molecular Weight1308.07 g/mol
Exact Mass1304.38
IUPAC Name2-(2,5-dihydroxypyrrol-1-yl)-N-[4-[[5-[[2-(2,5-dihydroxypyrrol-1-yl)-3-dodecylbenzoyl]amino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-3-dodecylbenzamide
SMILESCCCCCCCCCCCCc1cccc(C(=O)Nc2[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c(=O)c2Cc2c(NC(=O)c3cccc(CCCCCCCCCCCC)c3-n3c(O)ccc3O)[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c2=O)c1-n1c(O)ccc1O
InChIInChI=1S/C65H74Cl6N8O8/c1-3-5-7-9-11-13-15-17-19-21-25-40-27-23-29-44(56(40)76-52(80)31-32-53(76)81)62(84)72-60-46(64(86)78(74-60)58-48(68)35-42(66)36-49(58)69)39-47-61(75-79(65(47)87)59-50(70)37-43(67)38-51(59)71)73-63(85)45-30-24-28-41(57(45)77-54(82)33-34-55(77)83)26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-38,74-75,80-83H,3-22,25-26,39H2,1-2H3,(H,72,84)(H,73,85)
InChIKeyVKQZSQWDCGVFFP-UHFFFAOYSA-N
XLogP17.99
TPSA224.56 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001308.07
LogP ≤ 517.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-(2,5-dihydroxypyrrol-1-yl)-N-[4-[[5-[[2-(2,5-dihydroxypyrrol-1-yl)-3-dodecylbenzoyl]amino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-3-dodecylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)-N-[4-[[5-[[2-(2,5-dihydroxypyrrol-1-yl)-3-dodecylbenzoyl]amino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-3-dodecylbenzamide?
The IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)-N-[4-[[5-[[2-(2,5-dihydroxypyrrol-1-yl)-3-dodecylbenzoyl]amino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-3-dodecylbenzamide (CID 54396956) is 2-(2,5-dihydroxypyrrol-1-yl)-N-[4-[[5-[[2-(2,5-dihydroxypyrrol-1-yl)-3-dodecylbenzoyl]amino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-3-dodecylbenzamide.
What is the SMILES notation for 2-(2,5-dihydroxypyrrol-1-yl)-N-[4-[[5-[[2-(2,5-dihydroxypyrrol-1-yl)-3-dodecylbenzoyl]amino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-3-dodecylbenzamide?
The canonical SMILES for 2-(2,5-dihydroxypyrrol-1-yl)-N-[4-[[5-[[2-(2,5-dihydroxypyrrol-1-yl)-3-dodecylbenzoyl]amino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-3-dodecylbenzamide is CCCCCCCCCCCCc1cccc(C(=O)Nc2[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c(=O)c2Cc2c(NC(=O)c3cccc(CCCCCCCCCCCC)c3-n3c(O)ccc3O)[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c2=O)c1-n1c(O)ccc1O.
What is the InChIKey of 2-(2,5-dihydroxypyrrol-1-yl)-N-[4-[[5-[[2-(2,5-dihydroxypyrrol-1-yl)-3-dodecylbenzoyl]amino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-3-dodecylbenzamide?
The InChIKey is VKQZSQWDCGVFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H74Cl6N8O8/c1-3-5-7-9-11-13-15-17-19-21-25-40-27-23-29-44(56(40)76-52(80)31-32-53(76)81)62(84)72-60-46(64(86)78(74-60)58-48(68)35-42(66)36-49(58)69)39-47-61(75-79(65(47)87)59-50(70)37-43(67)38-51(59)71)73-63(85)45-30-24-28-41(57(45)77-54(82)33-34-55(77)83)26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-38,74-75,80-83H,3-22,25-26,39H2,1-2H3,(H,72,84)(H,73,85).
What are the key properties of 2-(2,5-dihydroxypyrrol-1-yl)-N-[4-[[5-[[2-(2,5-dihydroxypyrrol-1-yl)-3-dodecylbenzoyl]amino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-3-dodecylbenzamide?
2-(2,5-dihydroxypyrrol-1-yl)-N-[4-[[5-[[2-(2,5-dihydroxypyrrol-1-yl)-3-dodecylbenzoyl]amino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-3-dodecylbenzamide has a molecular weight of 1308.07 g/mol, XLogP of 17.99, 32 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxypyrrol-1-yl)-N-[4-[[5-[[2-(2,5-dihydroxypyrrol-1-yl)-3-dodecylbenzoyl]amino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]-3-dodecylbenzamide is sourced from PubChem (CID 54396956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).