1,3-bis[4-(2,4,6-trimethylphenyl)naphthalen-1-yl]propane-1,3-dione

C41H36O2 — CID 142697053

IUPAC1,3-bis[4-(2,4,6-trimethylphenyl)naphthalen-1-yl]propane-1,3-dione
SMILESCc1cc(C)c(-c2ccc(C(=O)CC(=O)c3ccc(-c4c(C)cc(C)cc4C)c4ccccc34)c3ccccc23)c(C)c1
InChIInChI=1S/C41H36O2/c1-24-19-26(3)40(27(4)20-24)36-17-15-34(30-11-7-9-13-32(30)36)38(42)23-39(43)35-16-18-37(33-14-10-8-12-31(33)35)41-28(5)21-25(2)22-29(41)6/h7-22H,23H2,1-6H3
InChIKeyCTJASFKXHJHGFO-UHFFFAOYSA-N
MW560.74 g/mol
LogP10.63
Rot. Bonds6

About 1,3-bis[4-(2,4,6-trimethylphenyl)naphthalen-1-yl]propane-1,3-dione

1,3-bis[4-(2,4,6-trimethylphenyl)naphthalen-1-yl]propane-1,3-dione (PubChem CID 142697053) has the molecular formula C41H36O2 and a molecular weight of 560.74 g/mol. Its IUPAC name is 1,3-bis[4-(2,4,6-trimethylphenyl)naphthalen-1-yl]propane-1,3-dione.

Molecular Properties

Compound Name1,3-bis[4-(2,4,6-trimethylphenyl)naphthalen-1-yl]propane-1,3-dione
PubChem CID142697053
Molecular FormulaC41H36O2
Molecular Weight560.74 g/mol
Exact Mass560.27
IUPAC Name1,3-bis[4-(2,4,6-trimethylphenyl)naphthalen-1-yl]propane-1,3-dione
SMILESCc1cc(C)c(-c2ccc(C(=O)CC(=O)c3ccc(-c4c(C)cc(C)cc4C)c4ccccc34)c3ccccc23)c(C)c1
InChIInChI=1S/C41H36O2/c1-24-19-26(3)40(27(4)20-24)36-17-15-34(30-11-7-9-13-32(30)36)38(42)23-39(43)35-16-18-37(33-14-10-8-12-31(33)35)41-28(5)21-25(2)22-29(41)6/h7-22H,23H2,1-6H3
InChIKeyCTJASFKXHJHGFO-UHFFFAOYSA-N
XLogP10.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(2,4,6-trimethylphenyl)naphthalen-1-yl]propane-1,3-dione?
The IUPAC name of 1,3-bis[4-(2,4,6-trimethylphenyl)naphthalen-1-yl]propane-1,3-dione (CID 142697053) is 1,3-bis[4-(2,4,6-trimethylphenyl)naphthalen-1-yl]propane-1,3-dione.
What is the SMILES notation for 1,3-bis[4-(2,4,6-trimethylphenyl)naphthalen-1-yl]propane-1,3-dione?
The canonical SMILES for 1,3-bis[4-(2,4,6-trimethylphenyl)naphthalen-1-yl]propane-1,3-dione is Cc1cc(C)c(-c2ccc(C(=O)CC(=O)c3ccc(-c4c(C)cc(C)cc4C)c4ccccc34)c3ccccc23)c(C)c1.
What is the InChIKey of 1,3-bis[4-(2,4,6-trimethylphenyl)naphthalen-1-yl]propane-1,3-dione?
The InChIKey is CTJASFKXHJHGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36O2/c1-24-19-26(3)40(27(4)20-24)36-17-15-34(30-11-7-9-13-32(30)36)38(42)23-39(43)35-16-18-37(33-14-10-8-12-31(33)35)41-28(5)21-25(2)22-29(41)6/h7-22H,23H2,1-6H3.
What are the key properties of 1,3-bis[4-(2,4,6-trimethylphenyl)naphthalen-1-yl]propane-1,3-dione?
1,3-bis[4-(2,4,6-trimethylphenyl)naphthalen-1-yl]propane-1,3-dione has a molecular weight of 560.74 g/mol, XLogP of 10.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(2,4,6-trimethylphenyl)naphthalen-1-yl]propane-1,3-dione is sourced from PubChem (CID 142697053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).