tetraphenyl adamantane-1,3,5,7-tetracarboxylate

C38H32O8 — CID 23026428

IUPACtetraphenyl adamantane-1,3,5,7-tetracarboxylate
SMILESO=C(Oc1ccccc1)C12CC3(C(=O)Oc4ccccc4)CC(C(=O)Oc4ccccc4)(C1)CC(C(=O)Oc1ccccc1)(C2)C3
InChIInChI=1S/C38H32O8/c39-31(43-27-13-5-1-6-14-27)35-21-36(32(40)44-28-15-7-2-8-16-28)24-37(22-35,33(41)45-29-17-9-3-10-18-29)26-38(23-35,25-36)34(42)46-30-19-11-4-12-20-30/h1-20H,21-26H2
InChIKeyWQRFJPSNEJYKJI-UHFFFAOYSA-N
MW616.67 g/mol
LogP6.74
Rot. Bonds8

About tetraphenyl adamantane-1,3,5,7-tetracarboxylate

tetraphenyl adamantane-1,3,5,7-tetracarboxylate (PubChem CID 23026428) has the molecular formula C38H32O8 and a molecular weight of 616.67 g/mol. Its IUPAC name is tetraphenyl adamantane-1,3,5,7-tetracarboxylate.

Molecular Properties

Compound Nametetraphenyl adamantane-1,3,5,7-tetracarboxylate
PubChem CID23026428
Molecular FormulaC38H32O8
Molecular Weight616.67 g/mol
Exact Mass616.21
IUPAC Nametetraphenyl adamantane-1,3,5,7-tetracarboxylate
SMILESO=C(Oc1ccccc1)C12CC3(C(=O)Oc4ccccc4)CC(C(=O)Oc4ccccc4)(C1)CC(C(=O)Oc1ccccc1)(C2)C3
InChIInChI=1S/C38H32O8/c39-31(43-27-13-5-1-6-14-27)35-21-36(32(40)44-28-15-7-2-8-16-28)24-37(22-35,33(41)45-29-17-9-3-10-18-29)26-38(23-35,25-36)34(42)46-30-19-11-4-12-20-30/h1-20H,21-26H2
InChIKeyWQRFJPSNEJYKJI-UHFFFAOYSA-N
XLogP6.74
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.67
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetraphenyl adamantane-1,3,5,7-tetracarboxylate?
The IUPAC name of tetraphenyl adamantane-1,3,5,7-tetracarboxylate (CID 23026428) is tetraphenyl adamantane-1,3,5,7-tetracarboxylate.
What is the SMILES notation for tetraphenyl adamantane-1,3,5,7-tetracarboxylate?
The canonical SMILES for tetraphenyl adamantane-1,3,5,7-tetracarboxylate is O=C(Oc1ccccc1)C12CC3(C(=O)Oc4ccccc4)CC(C(=O)Oc4ccccc4)(C1)CC(C(=O)Oc1ccccc1)(C2)C3.
What is the InChIKey of tetraphenyl adamantane-1,3,5,7-tetracarboxylate?
The InChIKey is WQRFJPSNEJYKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32O8/c39-31(43-27-13-5-1-6-14-27)35-21-36(32(40)44-28-15-7-2-8-16-28)24-37(22-35,33(41)45-29-17-9-3-10-18-29)26-38(23-35,25-36)34(42)46-30-19-11-4-12-20-30/h1-20H,21-26H2.
What are the key properties of tetraphenyl adamantane-1,3,5,7-tetracarboxylate?
tetraphenyl adamantane-1,3,5,7-tetracarboxylate has a molecular weight of 616.67 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetraphenyl adamantane-1,3,5,7-tetracarboxylate is sourced from PubChem (CID 23026428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).