[4-[2-[4-[4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenoxy]carbonyloxy-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] [4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonate

C59H68O6 — CID 135272516

IUPAC[4-[2-[4-[4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenoxy]carbonyloxy-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] [4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonate
SMILESCc1cc(C)cc(C(C)(C)c2cc(C)c(OC(=O)Oc3c(C)cc(C(C)(C)c4cc(C)c(OC(=O)Oc5c(C)cc(C(C)(C)c6cc(C)cc(C)c6)cc5C)c(C)c4)cc3C)c(C)c2)c1
InChIInChI=1S/C59H68O6/c1-33-19-34(2)22-45(21-33)57(13,14)47-25-37(5)51(38(6)26-47)62-55(60)64-53-41(9)29-49(30-42(53)10)59(17,18)50-31-43(11)54(44(12)32-50)65-56(61)63-52-39(7)27-48(28-40(52)8)58(15,16)46-23-35(3)20-36(4)24-46/h19-32H,1-18H3
InChIKeyBQORSPPFPYVYKR-UHFFFAOYSA-N
MW873.19 g/mol
LogP15.52
Rot. Bonds10

About [4-[2-[4-[4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenoxy]carbonyloxy-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] [4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonate

[4-[2-[4-[4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenoxy]carbonyloxy-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] [4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonate (PubChem CID 135272516) has the molecular formula C59H68O6 and a molecular weight of 873.19 g/mol. Its IUPAC name is [4-[2-[4-[4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenoxy]carbonyloxy-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] [4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonate.

Molecular Properties

Compound Name[4-[2-[4-[4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenoxy]carbonyloxy-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] [4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonate
PubChem CID135272516
Molecular FormulaC59H68O6
Molecular Weight873.19 g/mol
Exact Mass872.50
IUPAC Name[4-[2-[4-[4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenoxy]carbonyloxy-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] [4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonate
SMILESCc1cc(C)cc(C(C)(C)c2cc(C)c(OC(=O)Oc3c(C)cc(C(C)(C)c4cc(C)c(OC(=O)Oc5c(C)cc(C(C)(C)c6cc(C)cc(C)c6)cc5C)c(C)c4)cc3C)c(C)c2)c1
InChIInChI=1S/C59H68O6/c1-33-19-34(2)22-45(21-33)57(13,14)47-25-37(5)51(38(6)26-47)62-55(60)64-53-41(9)29-49(30-42(53)10)59(17,18)50-31-43(11)54(44(12)32-50)65-56(61)63-52-39(7)27-48(28-40(52)8)58(15,16)46-23-35(3)20-36(4)24-46/h19-32H,1-18H3
InChIKeyBQORSPPFPYVYKR-UHFFFAOYSA-N
XLogP15.52
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.19
LogP ≤ 515.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[2-[4-[4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenoxy]carbonyloxy-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] [4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenoxy]carbonyloxy-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] [4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonate?
The IUPAC name of [4-[2-[4-[4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenoxy]carbonyloxy-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] [4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonate (CID 135272516) is [4-[2-[4-[4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenoxy]carbonyloxy-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] [4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonate.
What is the SMILES notation for [4-[2-[4-[4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenoxy]carbonyloxy-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] [4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonate?
The canonical SMILES for [4-[2-[4-[4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenoxy]carbonyloxy-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] [4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonate is Cc1cc(C)cc(C(C)(C)c2cc(C)c(OC(=O)Oc3c(C)cc(C(C)(C)c4cc(C)c(OC(=O)Oc5c(C)cc(C(C)(C)c6cc(C)cc(C)c6)cc5C)c(C)c4)cc3C)c(C)c2)c1.
What is the InChIKey of [4-[2-[4-[4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenoxy]carbonyloxy-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] [4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonate?
The InChIKey is BQORSPPFPYVYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H68O6/c1-33-19-34(2)22-45(21-33)57(13,14)47-25-37(5)51(38(6)26-47)62-55(60)64-53-41(9)29-49(30-42(53)10)59(17,18)50-31-43(11)54(44(12)32-50)65-56(61)63-52-39(7)27-48(28-40(52)8)58(15,16)46-23-35(3)20-36(4)24-46/h19-32H,1-18H3.
What are the key properties of [4-[2-[4-[4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenoxy]carbonyloxy-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] [4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonate?
[4-[2-[4-[4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenoxy]carbonyloxy-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] [4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonate has a molecular weight of 873.19 g/mol, XLogP of 15.52, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenoxy]carbonyloxy-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenyl] [4-[2-(3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonate is sourced from PubChem (CID 135272516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).