2-[3-oxo-2-[2,4,6-tri(propan-2-yl)phenyl]inden-1-yl]oxy-2-[2,4,6-tri(propan-2-yl)phenyl]indene-1,3-dione

C48H54O4 — CID 10439670

About 2-[3-oxo-2-[2,4,6-tri(propan-2-yl)phenyl]inden-1-yl]oxy-2-[2,4,6-tri(propan-2-yl)phenyl]indene-1,3-dione

2-[3-oxo-2-[2,4,6-tri(propan-2-yl)phenyl]inden-1-yl]oxy-2-[2,4,6-tri(propan-2-yl)phenyl]indene-1,3-dione (PubChem CID 10439670) has the molecular formula C48H54O4 and a molecular weight of 694.96 g/mol. Its IUPAC name is 2-[3-oxo-2-[2,4,6-tri(propan-2-yl)phenyl]inden-1-yl]oxy-2-[2,4,6-tri(propan-2-yl)phenyl]indene-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-oxo-2-[2,4,6-tri(propan-2-yl)phenyl]inden-1-yl]oxy-2-[2,4,6-tri(propan-2-yl)phenyl]indene-1,3-dione
• PubChem CID: 10439670
• Molecular Formula: C48H54O4
• Molecular Weight: 694.96 g/mol
• Exact Mass: 694.40
• IUPAC Name: 2-[3-oxo-2-[2,4,6-tri(propan-2-yl)phenyl]inden-1-yl]oxy-2-[2,4,6-tri(propan-2-yl)phenyl]indene-1,3-dione
• SMILES: CC(C)c1cc(C(C)C)c(C2=C(OC3(c4c(C(C)C)cc(C(C)C)cc4C(C)C)C(=O)c4ccccc4C3=O)c3ccccc3C2=O)c(C(C)C)c1
• InChI: InChI=1S/C48H54O4/c1-25(2)31-21-37(27(5)6)41(38(22-31)28(7)8)42-44(49)33-17-13-14-18-34(33)45(42)52-48(46(50)35-19-15-16-20-36(35)47(48)51)43-39(29(9)10)23-32(26(3)4)24-40(43)30(11)12/h13-30H,1-12H3
• InChIKey: YIKMQALSKSMTPD-UHFFFAOYSA-N
• XLogP: 12.48
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.96
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-2-[2,4,6-tri(propan-2-yl)phenyl]inden-1-yl]oxy-2-[2,4,6-tri(propan-2-yl)phenyl]indene-1,3-dione?

The IUPAC name of 2-[3-oxo-2-[2,4,6-tri(propan-2-yl)phenyl]inden-1-yl]oxy-2-[2,4,6-tri(propan-2-yl)phenyl]indene-1,3-dione (CID 10439670) is 2-[3-oxo-2-[2,4,6-tri(propan-2-yl)phenyl]inden-1-yl]oxy-2-[2,4,6-tri(propan-2-yl)phenyl]indene-1,3-dione.

What is the SMILES notation for 2-[3-oxo-2-[2,4,6-tri(propan-2-yl)phenyl]inden-1-yl]oxy-2-[2,4,6-tri(propan-2-yl)phenyl]indene-1,3-dione?

The canonical SMILES for 2-[3-oxo-2-[2,4,6-tri(propan-2-yl)phenyl]inden-1-yl]oxy-2-[2,4,6-tri(propan-2-yl)phenyl]indene-1,3-dione is CC(C)c1cc(C(C)C)c(C2=C(OC3(c4c(C(C)C)cc(C(C)C)cc4C(C)C)C(=O)c4ccccc4C3=O)c3ccccc3C2=O)c(C(C)C)c1.

What is the InChIKey of 2-[3-oxo-2-[2,4,6-tri(propan-2-yl)phenyl]inden-1-yl]oxy-2-[2,4,6-tri(propan-2-yl)phenyl]indene-1,3-dione?

The InChIKey is YIKMQALSKSMTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54O4/c1-25(2)31-21-37(27(5)6)41(38(22-31)28(7)8)42-44(49)33-17-13-14-18-34(33)45(42)52-48(46(50)35-19-15-16-20-36(35)47(48)51)43-39(29(9)10)23-32(26(3)4)24-40(43)30(11)12/h13-30H,1-12H3.

What are the key properties of 2-[3-oxo-2-[2,4,6-tri(propan-2-yl)phenyl]inden-1-yl]oxy-2-[2,4,6-tri(propan-2-yl)phenyl]indene-1,3-dione?

2-[3-oxo-2-[2,4,6-tri(propan-2-yl)phenyl]inden-1-yl]oxy-2-[2,4,6-tri(propan-2-yl)phenyl]indene-1,3-dione has a molecular weight of 694.96 g/mol, XLogP of 12.48, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-oxo-2-[2,4,6-tri(propan-2-yl)phenyl]inden-1-yl]oxy-2-[2,4,6-tri(propan-2-yl)phenyl]indene-1,3-dione is sourced from PubChem (CID 10439670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).