tris[4-(7-methylquinolin-2-yl)phenyl] cyclohexane-1,3,5-tricarboxylate

C57H45N3O6 — CID 134178902

IUPACtris[4-(7-methylquinolin-2-yl)phenyl] cyclohexane-1,3,5-tricarboxylate
SMILESCc1ccc2ccc(-c3ccc(OC(=O)C4CC(C(=O)Oc5ccc(-c6ccc7ccc(C)cc7n6)cc5)CC(C(=O)Oc5ccc(-c6ccc7ccc(C)cc7n6)cc5)C4)cc3)nc2c1
InChIInChI=1S/C57H45N3O6/c1-34-4-7-40-16-25-49(58-52(40)28-34)37-10-19-46(20-11-37)64-55(61)43-31-44(56(62)65-47-21-12-38(13-22-47)50-26-17-41-8-5-35(2)29-53(41)59-50)33-45(32-43)57(63)66-48-23-14-39(15-24-48)51-27-18-42-9-6-36(3)30-54(42)60-51/h4-30,43-45H,31-33H2,1-3H3
InChIKeyALSFYGJFZDVDMM-UHFFFAOYSA-N
MW868.00 g/mol
LogP12.41
Rot. Bonds9

About tris[4-(7-methylquinolin-2-yl)phenyl] cyclohexane-1,3,5-tricarboxylate

tris[4-(7-methylquinolin-2-yl)phenyl] cyclohexane-1,3,5-tricarboxylate (PubChem CID 134178902) has the molecular formula C57H45N3O6 and a molecular weight of 868.00 g/mol. Its IUPAC name is tris[4-(7-methylquinolin-2-yl)phenyl] cyclohexane-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris[4-(7-methylquinolin-2-yl)phenyl] cyclohexane-1,3,5-tricarboxylate
PubChem CID134178902
Molecular FormulaC57H45N3O6
Molecular Weight868.00 g/mol
Exact Mass867.33
IUPAC Nametris[4-(7-methylquinolin-2-yl)phenyl] cyclohexane-1,3,5-tricarboxylate
SMILESCc1ccc2ccc(-c3ccc(OC(=O)C4CC(C(=O)Oc5ccc(-c6ccc7ccc(C)cc7n6)cc5)CC(C(=O)Oc5ccc(-c6ccc7ccc(C)cc7n6)cc5)C4)cc3)nc2c1
InChIInChI=1S/C57H45N3O6/c1-34-4-7-40-16-25-49(58-52(40)28-34)37-10-19-46(20-11-37)64-55(61)43-31-44(56(62)65-47-21-12-38(13-22-47)50-26-17-41-8-5-35(2)29-53(41)59-50)33-45(32-43)57(63)66-48-23-14-39(15-24-48)51-27-18-42-9-6-36(3)30-54(42)60-51/h4-30,43-45H,31-33H2,1-3H3
InChIKeyALSFYGJFZDVDMM-UHFFFAOYSA-N
XLogP12.41
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.00
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tris[6-(4-phenylphenyl)-3-pyridinyl] cyclohexane-1,3,5-tricarboxylate
CID 134178810
tris[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl] cyclohexane-1,3,5-tricarboxylate
CID 146184091
2-(3,4-dichlorophenyl)-7-methylquinoline
CID 135057486
iridium;tris(7-methyl-2-(3-methylphenyl)quinoline)
CID 159550728
(4-methylphenyl) 4-methylcyclohexane-1-carboxylate;molecular hydrogen
CID 160876480
[4-(4-methylphenyl)phenyl] 4-cyclohexylcyclohexane-1-carboxylate
CID 54254635
[7-(cyclopropanecarbonyloxy)naphthalen-2-yl] cyclopropanecarboxylate
CID 21495442
(4-quinoxalin-2-ylphenyl) cyclohexanecarboxylate
CID 787369
(4-methylphenyl) 4-(silylmethyl)cyclohexane-1-carboxylate
CID 123331148
(4-methylphenyl) 1-(4-methylphenyl)piperidine-4-carboxylate
CID 139337231
naphthalen-2-yl cyclopropanecarboxylate
CID 532295
carbanide;(Z)-4-hydroxypent-3-en-2-one;iridium;7-methyl-2-(3-methylphenyl)quinoline
CID 176631221

Frequently Asked Questions

What is the IUPAC name of tris[4-(7-methylquinolin-2-yl)phenyl] cyclohexane-1,3,5-tricarboxylate?
The IUPAC name of tris[4-(7-methylquinolin-2-yl)phenyl] cyclohexane-1,3,5-tricarboxylate (CID 134178902) is tris[4-(7-methylquinolin-2-yl)phenyl] cyclohexane-1,3,5-tricarboxylate.
What is the SMILES notation for tris[4-(7-methylquinolin-2-yl)phenyl] cyclohexane-1,3,5-tricarboxylate?
The canonical SMILES for tris[4-(7-methylquinolin-2-yl)phenyl] cyclohexane-1,3,5-tricarboxylate is Cc1ccc2ccc(-c3ccc(OC(=O)C4CC(C(=O)Oc5ccc(-c6ccc7ccc(C)cc7n6)cc5)CC(C(=O)Oc5ccc(-c6ccc7ccc(C)cc7n6)cc5)C4)cc3)nc2c1.
What is the InChIKey of tris[4-(7-methylquinolin-2-yl)phenyl] cyclohexane-1,3,5-tricarboxylate?
The InChIKey is ALSFYGJFZDVDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H45N3O6/c1-34-4-7-40-16-25-49(58-52(40)28-34)37-10-19-46(20-11-37)64-55(61)43-31-44(56(62)65-47-21-12-38(13-22-47)50-26-17-41-8-5-35(2)29-53(41)59-50)33-45(32-43)57(63)66-48-23-14-39(15-24-48)51-27-18-42-9-6-36(3)30-54(42)60-51/h4-30,43-45H,31-33H2,1-3H3.
What are the key properties of tris[4-(7-methylquinolin-2-yl)phenyl] cyclohexane-1,3,5-tricarboxylate?
tris[4-(7-methylquinolin-2-yl)phenyl] cyclohexane-1,3,5-tricarboxylate has a molecular weight of 868.00 g/mol, XLogP of 12.41, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-(7-methylquinolin-2-yl)phenyl] cyclohexane-1,3,5-tricarboxylate is sourced from PubChem (CID 134178902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).