methyl 4-[4-[2,4,5-tris(2-dodecylpyrimidin-5-yl)-3,6-bis[4-(4-methoxycarbonylphenyl)phenyl]phenyl]phenyl]benzoate

C96H114N6O6 — CID 132595452

IUPACmethyl 4-[4-[2,4,5-tris(2-dodecylpyrimidin-5-yl)-3,6-bis[4-(4-methoxycarbonylphenyl)phenyl]phenyl]phenyl]benzoate
SMILESCCCCCCCCCCCCc1ncc(-c2c(-c3ccc(-c4ccc(C(=O)OC)cc4)cc3)c(-c3ccc(-c4ccc(C(=O)OC)cc4)cc3)c(-c3cnc(CCCCCCCCCCCC)nc3)c(-c3cnc(CCCCCCCCCCCC)nc3)c2-c2ccc(-c3ccc(C(=O)OC)cc3)cc2)cn1
InChIInChI=1S/C96H114N6O6/c1-7-10-13-16-19-22-25-28-31-34-37-85-97-64-82(65-98-85)91-88(76-52-40-70(41-53-76)73-46-58-79(59-47-73)94(103)106-4)89(77-54-42-71(43-55-77)74-48-60-80(61-49-74)95(104)107-5)92(83-66-99-86(100-67-83)38-35-32-29-26-23-20-17-14-11-8-2)93(84-68-101-87(102-69-84)39-36-33-30-27-24-21-18-15-12-9-3)90(91)78-56-44-72(45-57-78)75-50-62-81(63-51-75)96(105)108-6/h40-69H,7-39H2,1-6H3
InChIKeyCNBKWNAISOXGBI-UHFFFAOYSA-N
MW1448.00 g/mol
LogP25.81
Rot. Bonds45

About methyl 4-[4-[2,4,5-tris(2-dodecylpyrimidin-5-yl)-3,6-bis[4-(4-methoxycarbonylphenyl)phenyl]phenyl]phenyl]benzoate

methyl 4-[4-[2,4,5-tris(2-dodecylpyrimidin-5-yl)-3,6-bis[4-(4-methoxycarbonylphenyl)phenyl]phenyl]phenyl]benzoate (PubChem CID 132595452) has the molecular formula C96H114N6O6 and a molecular weight of 1448.00 g/mol. Its IUPAC name is methyl 4-[4-[2,4,5-tris(2-dodecylpyrimidin-5-yl)-3,6-bis[4-(4-methoxycarbonylphenyl)phenyl]phenyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2,4,5-tris(2-dodecylpyrimidin-5-yl)-3,6-bis[4-(4-methoxycarbonylphenyl)phenyl]phenyl]phenyl]benzoate
PubChem CID132595452
Molecular FormulaC96H114N6O6
Molecular Weight1448.00 g/mol
Exact Mass1446.88
IUPAC Namemethyl 4-[4-[2,4,5-tris(2-dodecylpyrimidin-5-yl)-3,6-bis[4-(4-methoxycarbonylphenyl)phenyl]phenyl]phenyl]benzoate
SMILESCCCCCCCCCCCCc1ncc(-c2c(-c3ccc(-c4ccc(C(=O)OC)cc4)cc3)c(-c3ccc(-c4ccc(C(=O)OC)cc4)cc3)c(-c3cnc(CCCCCCCCCCCC)nc3)c(-c3cnc(CCCCCCCCCCCC)nc3)c2-c2ccc(-c3ccc(C(=O)OC)cc3)cc2)cn1
InChIInChI=1S/C96H114N6O6/c1-7-10-13-16-19-22-25-28-31-34-37-85-97-64-82(65-98-85)91-88(76-52-40-70(41-53-76)73-46-58-79(59-47-73)94(103)106-4)89(77-54-42-71(43-55-77)74-48-60-80(61-49-74)95(104)107-5)92(83-66-99-86(100-67-83)38-35-32-29-26-23-20-17-14-11-8-2)93(84-68-101-87(102-69-84)39-36-33-30-27-24-21-18-15-12-9-3)90(91)78-56-44-72(45-57-78)75-50-62-81(63-51-75)96(105)108-6/h40-69H,7-39H2,1-6H3
InChIKeyCNBKWNAISOXGBI-UHFFFAOYSA-N
XLogP25.81
TPSA156.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds45
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001448.00
LogP ≤ 525.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[2,4,5-tris(2-dodecylpyrimidin-5-yl)-3,6-bis[4-(4-methoxycarbonylphenyl)phenyl]phenyl]phenyl]benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2,4,5-tris(2-dodecylpyrimidin-5-yl)-3,6-bis[4-(4-methoxycarbonylphenyl)phenyl]phenyl]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[2,4,5-tris(2-dodecylpyrimidin-5-yl)-3,6-bis[4-(4-methoxycarbonylphenyl)phenyl]phenyl]phenyl]benzoate (CID 132595452) is methyl 4-[4-[2,4,5-tris(2-dodecylpyrimidin-5-yl)-3,6-bis[4-(4-methoxycarbonylphenyl)phenyl]phenyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[2,4,5-tris(2-dodecylpyrimidin-5-yl)-3,6-bis[4-(4-methoxycarbonylphenyl)phenyl]phenyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[2,4,5-tris(2-dodecylpyrimidin-5-yl)-3,6-bis[4-(4-methoxycarbonylphenyl)phenyl]phenyl]phenyl]benzoate is CCCCCCCCCCCCc1ncc(-c2c(-c3ccc(-c4ccc(C(=O)OC)cc4)cc3)c(-c3ccc(-c4ccc(C(=O)OC)cc4)cc3)c(-c3cnc(CCCCCCCCCCCC)nc3)c(-c3cnc(CCCCCCCCCCCC)nc3)c2-c2ccc(-c3ccc(C(=O)OC)cc3)cc2)cn1.
What is the InChIKey of methyl 4-[4-[2,4,5-tris(2-dodecylpyrimidin-5-yl)-3,6-bis[4-(4-methoxycarbonylphenyl)phenyl]phenyl]phenyl]benzoate?
The InChIKey is CNBKWNAISOXGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H114N6O6/c1-7-10-13-16-19-22-25-28-31-34-37-85-97-64-82(65-98-85)91-88(76-52-40-70(41-53-76)73-46-58-79(59-47-73)94(103)106-4)89(77-54-42-71(43-55-77)74-48-60-80(61-49-74)95(104)107-5)92(83-66-99-86(100-67-83)38-35-32-29-26-23-20-17-14-11-8-2)93(84-68-101-87(102-69-84)39-36-33-30-27-24-21-18-15-12-9-3)90(91)78-56-44-72(45-57-78)75-50-62-81(63-51-75)96(105)108-6/h40-69H,7-39H2,1-6H3.
What are the key properties of methyl 4-[4-[2,4,5-tris(2-dodecylpyrimidin-5-yl)-3,6-bis[4-(4-methoxycarbonylphenyl)phenyl]phenyl]phenyl]benzoate?
methyl 4-[4-[2,4,5-tris(2-dodecylpyrimidin-5-yl)-3,6-bis[4-(4-methoxycarbonylphenyl)phenyl]phenyl]phenyl]benzoate has a molecular weight of 1448.00 g/mol, XLogP of 25.81, 45 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2,4,5-tris(2-dodecylpyrimidin-5-yl)-3,6-bis[4-(4-methoxycarbonylphenyl)phenyl]phenyl]phenyl]benzoate is sourced from PubChem (CID 132595452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).