bis[4-(4-methyl-2-pyridinyl)phenyl] 5-[hydroxy-[4-[4-[[6-[4-[3-[hydroxy-[4-(3-methyl-2-pyridinyl)phenoxy]methyl]-5-[4-(3-methyl-2-pyridinyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]-5-methyl-3-pyridinyl]methyl]-2-pyridinyl]phenoxy]methyl]cyclohexane-1,3-dicarboxylate

C90H80N6O12 — CID 134178898

IUPACbis[4-(4-methyl-2-pyridinyl)phenyl] 5-[hydroxy-[4-[4-[[6-[4-[3-[hydroxy-[4-(3-methyl-2-pyridinyl)phenoxy]methyl]-5-[4-(3-methyl-2-pyridinyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]-5-methyl-3-pyridinyl]methyl]-2-pyridinyl]phenoxy]methyl]cyclohexane-1,3-dicarboxylate
SMILESCc1ccnc(-c2ccc(OC(=O)C3CC(C(=O)Oc4ccc(-c5cc(C)ccn5)cc4)CC(C(O)Oc4ccc(-c5cc(Cc6cnc(-c7ccc(OC(=O)C8CC(C(=O)Oc9ccc(-c%10ncccc%10C)cc9)CC(C(O)Oc9ccc(-c%10ncccc%10C)cc9)C8)cc7)c(C)c6)ccn5)cc4)C3)cc2)c1
InChIInChI=1S/C90H80N6O12/c1-54-34-39-91-79(42-54)61-10-22-73(23-11-61)103-85(97)67-47-68(86(98)104-74-24-12-62(13-25-74)80-43-55(2)35-40-92-80)49-69(48-67)87(99)105-75-26-14-63(15-27-75)81-46-59(36-41-93-81)45-60-44-58(5)84(96-53-60)66-20-32-78(33-21-66)108-90(102)72-51-70(88(100)106-76-28-16-64(17-29-76)82-56(3)8-6-37-94-82)50-71(52-72)89(101)107-77-30-18-65(19-31-77)83-57(4)9-7-38-95-83/h6-44,46,53,67-72,87-88,99-100H,45,47-52H2,1-5H3
InChIKeyBEUZYVUNMGXEOR-UHFFFAOYSA-N
MW1437.66 g/mol
LogP17.07
Rot. Bonds22

About bis[4-(4-methyl-2-pyridinyl)phenyl] 5-[hydroxy-[4-[4-[[6-[4-[3-[hydroxy-[4-(3-methyl-2-pyridinyl)phenoxy]methyl]-5-[4-(3-methyl-2-pyridinyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]-5-methyl-3-pyridinyl]methyl]-2-pyridinyl]phenoxy]methyl]cyclohexane-1,3-dicarboxylate

bis[4-(4-methyl-2-pyridinyl)phenyl] 5-[hydroxy-[4-[4-[[6-[4-[3-[hydroxy-[4-(3-methyl-2-pyridinyl)phenoxy]methyl]-5-[4-(3-methyl-2-pyridinyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]-5-methyl-3-pyridinyl]methyl]-2-pyridinyl]phenoxy]methyl]cyclohexane-1,3-dicarboxylate (PubChem CID 134178898) has the molecular formula C90H80N6O12 and a molecular weight of 1437.66 g/mol. Its IUPAC name is bis[4-(4-methyl-2-pyridinyl)phenyl] 5-[hydroxy-[4-[4-[[6-[4-[3-[hydroxy-[4-(3-methyl-2-pyridinyl)phenoxy]methyl]-5-[4-(3-methyl-2-pyridinyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]-5-methyl-3-pyridinyl]methyl]-2-pyridinyl]phenoxy]methyl]cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[4-(4-methyl-2-pyridinyl)phenyl] 5-[hydroxy-[4-[4-[[6-[4-[3-[hydroxy-[4-(3-methyl-2-pyridinyl)phenoxy]methyl]-5-[4-(3-methyl-2-pyridinyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]-5-methyl-3-pyridinyl]methyl]-2-pyridinyl]phenoxy]methyl]cyclohexane-1,3-dicarboxylate
PubChem CID134178898
Molecular FormulaC90H80N6O12
Molecular Weight1437.66 g/mol
Exact Mass1436.58
IUPAC Namebis[4-(4-methyl-2-pyridinyl)phenyl] 5-[hydroxy-[4-[4-[[6-[4-[3-[hydroxy-[4-(3-methyl-2-pyridinyl)phenoxy]methyl]-5-[4-(3-methyl-2-pyridinyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]-5-methyl-3-pyridinyl]methyl]-2-pyridinyl]phenoxy]methyl]cyclohexane-1,3-dicarboxylate
SMILESCc1ccnc(-c2ccc(OC(=O)C3CC(C(=O)Oc4ccc(-c5cc(C)ccn5)cc4)CC(C(O)Oc4ccc(-c5cc(Cc6cnc(-c7ccc(OC(=O)C8CC(C(=O)Oc9ccc(-c%10ncccc%10C)cc9)CC(C(O)Oc9ccc(-c%10ncccc%10C)cc9)C8)cc7)c(C)c6)ccn5)cc4)C3)cc2)c1
InChIInChI=1S/C90H80N6O12/c1-54-34-39-91-79(42-54)61-10-22-73(23-11-61)103-85(97)67-47-68(86(98)104-74-24-12-62(13-25-74)80-43-55(2)35-40-92-80)49-69(48-67)87(99)105-75-26-14-63(15-27-75)81-46-59(36-41-93-81)45-60-44-58(5)84(96-53-60)66-20-32-78(33-21-66)108-90(102)72-51-70(88(100)106-76-28-16-64(17-29-76)82-56(3)8-6-37-94-82)50-71(52-72)89(101)107-77-30-18-65(19-31-77)83-57(4)9-7-38-95-83/h6-44,46,53,67-72,87-88,99-100H,45,47-52H2,1-5H3
InChIKeyBEUZYVUNMGXEOR-UHFFFAOYSA-N
XLogP17.07
TPSA241.46 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001437.66
LogP ≤ 517.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze bis[4-(4-methyl-2-pyridinyl)phenyl] 5-[hydroxy-[4-[4-[[6-[4-[3-[hydroxy-[4-(3-methyl-2-pyridinyl)phenoxy]methyl]-5-[4-(3-methyl-2-pyridinyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]-5-methyl-3-pyridinyl]methyl]-2-pyridinyl]phenoxy]methyl]cyclohexane-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[4-(4-methyl-2-pyridinyl)phenyl] 5-[hydroxy-[4-[4-[[6-[4-[3-[hydroxy-[4-(3-methyl-2-pyridinyl)phenoxy]methyl]-5-[4-(3-methyl-2-pyridinyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]-5-methyl-3-pyridinyl]methyl]-2-pyridinyl]phenoxy]methyl]cyclohexane-1,3-dicarboxylate?
The IUPAC name of bis[4-(4-methyl-2-pyridinyl)phenyl] 5-[hydroxy-[4-[4-[[6-[4-[3-[hydroxy-[4-(3-methyl-2-pyridinyl)phenoxy]methyl]-5-[4-(3-methyl-2-pyridinyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]-5-methyl-3-pyridinyl]methyl]-2-pyridinyl]phenoxy]methyl]cyclohexane-1,3-dicarboxylate (CID 134178898) is bis[4-(4-methyl-2-pyridinyl)phenyl] 5-[hydroxy-[4-[4-[[6-[4-[3-[hydroxy-[4-(3-methyl-2-pyridinyl)phenoxy]methyl]-5-[4-(3-methyl-2-pyridinyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]-5-methyl-3-pyridinyl]methyl]-2-pyridinyl]phenoxy]methyl]cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for bis[4-(4-methyl-2-pyridinyl)phenyl] 5-[hydroxy-[4-[4-[[6-[4-[3-[hydroxy-[4-(3-methyl-2-pyridinyl)phenoxy]methyl]-5-[4-(3-methyl-2-pyridinyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]-5-methyl-3-pyridinyl]methyl]-2-pyridinyl]phenoxy]methyl]cyclohexane-1,3-dicarboxylate?
The canonical SMILES for bis[4-(4-methyl-2-pyridinyl)phenyl] 5-[hydroxy-[4-[4-[[6-[4-[3-[hydroxy-[4-(3-methyl-2-pyridinyl)phenoxy]methyl]-5-[4-(3-methyl-2-pyridinyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]-5-methyl-3-pyridinyl]methyl]-2-pyridinyl]phenoxy]methyl]cyclohexane-1,3-dicarboxylate is Cc1ccnc(-c2ccc(OC(=O)C3CC(C(=O)Oc4ccc(-c5cc(C)ccn5)cc4)CC(C(O)Oc4ccc(-c5cc(Cc6cnc(-c7ccc(OC(=O)C8CC(C(=O)Oc9ccc(-c%10ncccc%10C)cc9)CC(C(O)Oc9ccc(-c%10ncccc%10C)cc9)C8)cc7)c(C)c6)ccn5)cc4)C3)cc2)c1.
What is the InChIKey of bis[4-(4-methyl-2-pyridinyl)phenyl] 5-[hydroxy-[4-[4-[[6-[4-[3-[hydroxy-[4-(3-methyl-2-pyridinyl)phenoxy]methyl]-5-[4-(3-methyl-2-pyridinyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]-5-methyl-3-pyridinyl]methyl]-2-pyridinyl]phenoxy]methyl]cyclohexane-1,3-dicarboxylate?
The InChIKey is BEUZYVUNMGXEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H80N6O12/c1-54-34-39-91-79(42-54)61-10-22-73(23-11-61)103-85(97)67-47-68(86(98)104-74-24-12-62(13-25-74)80-43-55(2)35-40-92-80)49-69(48-67)87(99)105-75-26-14-63(15-27-75)81-46-59(36-41-93-81)45-60-44-58(5)84(96-53-60)66-20-32-78(33-21-66)108-90(102)72-51-70(88(100)106-76-28-16-64(17-29-76)82-56(3)8-6-37-94-82)50-71(52-72)89(101)107-77-30-18-65(19-31-77)83-57(4)9-7-38-95-83/h6-44,46,53,67-72,87-88,99-100H,45,47-52H2,1-5H3.
What are the key properties of bis[4-(4-methyl-2-pyridinyl)phenyl] 5-[hydroxy-[4-[4-[[6-[4-[3-[hydroxy-[4-(3-methyl-2-pyridinyl)phenoxy]methyl]-5-[4-(3-methyl-2-pyridinyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]-5-methyl-3-pyridinyl]methyl]-2-pyridinyl]phenoxy]methyl]cyclohexane-1,3-dicarboxylate?
bis[4-(4-methyl-2-pyridinyl)phenyl] 5-[hydroxy-[4-[4-[[6-[4-[3-[hydroxy-[4-(3-methyl-2-pyridinyl)phenoxy]methyl]-5-[4-(3-methyl-2-pyridinyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]-5-methyl-3-pyridinyl]methyl]-2-pyridinyl]phenoxy]methyl]cyclohexane-1,3-dicarboxylate has a molecular weight of 1437.66 g/mol, XLogP of 17.07, 22 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(4-methyl-2-pyridinyl)phenyl] 5-[hydroxy-[4-[4-[[6-[4-[3-[hydroxy-[4-(3-methyl-2-pyridinyl)phenoxy]methyl]-5-[4-(3-methyl-2-pyridinyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]-5-methyl-3-pyridinyl]methyl]-2-pyridinyl]phenoxy]methyl]cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 134178898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).