2,7-bis[2-(4-methylphenyl)propan-2-yl]xanthen-9-one

C33H32O2 — CID 20631276

IUPAC2,7-bis[2-(4-methylphenyl)propan-2-yl]xanthen-9-one
SMILESCc1ccc(C(C)(C)c2ccc3oc4ccc(C(C)(C)c5ccc(C)cc5)cc4c(=O)c3c2)cc1
InChIInChI=1S/C33H32O2/c1-21-7-11-23(12-8-21)32(3,4)25-15-17-29-27(19-25)31(34)28-20-26(16-18-30(28)35-29)33(5,6)24-13-9-22(2)10-14-24/h7-20H,1-6H3
InChIKeyCYKLMBWWTLECHM-UHFFFAOYSA-N
MW460.62 g/mol
LogP8.21
Rot. Bonds4

About 2,7-bis[2-(4-methylphenyl)propan-2-yl]xanthen-9-one

2,7-bis[2-(4-methylphenyl)propan-2-yl]xanthen-9-one (PubChem CID 20631276) has the molecular formula C33H32O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 2,7-bis[2-(4-methylphenyl)propan-2-yl]xanthen-9-one.

Molecular Properties

Compound Name2,7-bis[2-(4-methylphenyl)propan-2-yl]xanthen-9-one
PubChem CID20631276
Molecular FormulaC33H32O2
Molecular Weight460.62 g/mol
Exact Mass460.24
IUPAC Name2,7-bis[2-(4-methylphenyl)propan-2-yl]xanthen-9-one
SMILESCc1ccc(C(C)(C)c2ccc3oc4ccc(C(C)(C)c5ccc(C)cc5)cc4c(=O)c3c2)cc1
InChIInChI=1S/C33H32O2/c1-21-7-11-23(12-8-21)32(3,4)25-15-17-29-27(19-25)31(34)28-20-26(16-18-30(28)35-29)33(5,6)24-13-9-22(2)10-14-24/h7-20H,1-6H3
InChIKeyCYKLMBWWTLECHM-UHFFFAOYSA-N
XLogP8.21
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2,7-bis[2-(4-methylphenyl)propan-2-yl]xanthen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[2-(4-methylphenyl)propan-2-yl]xanthen-9-one?
The IUPAC name of 2,7-bis[2-(4-methylphenyl)propan-2-yl]xanthen-9-one (CID 20631276) is 2,7-bis[2-(4-methylphenyl)propan-2-yl]xanthen-9-one.
What is the SMILES notation for 2,7-bis[2-(4-methylphenyl)propan-2-yl]xanthen-9-one?
The canonical SMILES for 2,7-bis[2-(4-methylphenyl)propan-2-yl]xanthen-9-one is Cc1ccc(C(C)(C)c2ccc3oc4ccc(C(C)(C)c5ccc(C)cc5)cc4c(=O)c3c2)cc1.
What is the InChIKey of 2,7-bis[2-(4-methylphenyl)propan-2-yl]xanthen-9-one?
The InChIKey is CYKLMBWWTLECHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O2/c1-21-7-11-23(12-8-21)32(3,4)25-15-17-29-27(19-25)31(34)28-20-26(16-18-30(28)35-29)33(5,6)24-13-9-22(2)10-14-24/h7-20H,1-6H3.
What are the key properties of 2,7-bis[2-(4-methylphenyl)propan-2-yl]xanthen-9-one?
2,7-bis[2-(4-methylphenyl)propan-2-yl]xanthen-9-one has a molecular weight of 460.62 g/mol, XLogP of 8.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[2-(4-methylphenyl)propan-2-yl]xanthen-9-one is sourced from PubChem (CID 20631276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).