[6-[4-(2,5-dimethylbenzoyl)-2,3-dimethylbenzoyl]-2-pyridinyl]-[4-(2,5-dimethylbenzoyl)-2,3-dimethylphenyl]methanone

C41H37NO4 — CID 141022241

IUPAC[6-[4-(2,5-dimethylbenzoyl)-2,3-dimethylbenzoyl]-2-pyridinyl]-[4-(2,5-dimethylbenzoyl)-2,3-dimethylphenyl]methanone
SMILESCc1ccc(C)c(C(=O)c2ccc(C(=O)c3cccc(C(=O)c4ccc(C(=O)c5cc(C)ccc5C)c(C)c4C)n3)c(C)c2C)c1
InChIInChI=1S/C41H37NO4/c1-22-12-14-24(3)34(20-22)38(43)30-16-18-32(28(7)26(30)5)40(45)36-10-9-11-37(42-36)41(46)33-19-17-31(27(6)29(33)8)39(44)35-21-23(2)13-15-25(35)4/h9-21H,1-8H3
InChIKeyVCWOGIMUZKDVFI-UHFFFAOYSA-N
MW607.75 g/mol
LogP8.47
Rot. Bonds8

About [6-[4-(2,5-dimethylbenzoyl)-2,3-dimethylbenzoyl]-2-pyridinyl]-[4-(2,5-dimethylbenzoyl)-2,3-dimethylphenyl]methanone

[6-[4-(2,5-dimethylbenzoyl)-2,3-dimethylbenzoyl]-2-pyridinyl]-[4-(2,5-dimethylbenzoyl)-2,3-dimethylphenyl]methanone (PubChem CID 141022241) has the molecular formula C41H37NO4 and a molecular weight of 607.75 g/mol. Its IUPAC name is [6-[4-(2,5-dimethylbenzoyl)-2,3-dimethylbenzoyl]-2-pyridinyl]-[4-(2,5-dimethylbenzoyl)-2,3-dimethylphenyl]methanone.

Molecular Properties

Compound Name[6-[4-(2,5-dimethylbenzoyl)-2,3-dimethylbenzoyl]-2-pyridinyl]-[4-(2,5-dimethylbenzoyl)-2,3-dimethylphenyl]methanone
PubChem CID141022241
Molecular FormulaC41H37NO4
Molecular Weight607.75 g/mol
Exact Mass607.27
IUPAC Name[6-[4-(2,5-dimethylbenzoyl)-2,3-dimethylbenzoyl]-2-pyridinyl]-[4-(2,5-dimethylbenzoyl)-2,3-dimethylphenyl]methanone
SMILESCc1ccc(C)c(C(=O)c2ccc(C(=O)c3cccc(C(=O)c4ccc(C(=O)c5cc(C)ccc5C)c(C)c4C)n3)c(C)c2C)c1
InChIInChI=1S/C41H37NO4/c1-22-12-14-24(3)34(20-22)38(43)30-16-18-32(28(7)26(30)5)40(45)36-10-9-11-37(42-36)41(46)33-19-17-31(27(6)29(33)8)39(44)35-21-23(2)13-15-25(35)4/h9-21H,1-8H3
InChIKeyVCWOGIMUZKDVFI-UHFFFAOYSA-N
XLogP8.47
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.75
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[4-(2,5-dimethylbenzoyl)-2,3-dimethylbenzoyl]-2-pyridinyl]-[4-(2,5-dimethylbenzoyl)-2,3-dimethylphenyl]methanone?
The IUPAC name of [6-[4-(2,5-dimethylbenzoyl)-2,3-dimethylbenzoyl]-2-pyridinyl]-[4-(2,5-dimethylbenzoyl)-2,3-dimethylphenyl]methanone (CID 141022241) is [6-[4-(2,5-dimethylbenzoyl)-2,3-dimethylbenzoyl]-2-pyridinyl]-[4-(2,5-dimethylbenzoyl)-2,3-dimethylphenyl]methanone.
What is the SMILES notation for [6-[4-(2,5-dimethylbenzoyl)-2,3-dimethylbenzoyl]-2-pyridinyl]-[4-(2,5-dimethylbenzoyl)-2,3-dimethylphenyl]methanone?
The canonical SMILES for [6-[4-(2,5-dimethylbenzoyl)-2,3-dimethylbenzoyl]-2-pyridinyl]-[4-(2,5-dimethylbenzoyl)-2,3-dimethylphenyl]methanone is Cc1ccc(C)c(C(=O)c2ccc(C(=O)c3cccc(C(=O)c4ccc(C(=O)c5cc(C)ccc5C)c(C)c4C)n3)c(C)c2C)c1.
What is the InChIKey of [6-[4-(2,5-dimethylbenzoyl)-2,3-dimethylbenzoyl]-2-pyridinyl]-[4-(2,5-dimethylbenzoyl)-2,3-dimethylphenyl]methanone?
The InChIKey is VCWOGIMUZKDVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37NO4/c1-22-12-14-24(3)34(20-22)38(43)30-16-18-32(28(7)26(30)5)40(45)36-10-9-11-37(42-36)41(46)33-19-17-31(27(6)29(33)8)39(44)35-21-23(2)13-15-25(35)4/h9-21H,1-8H3.
What are the key properties of [6-[4-(2,5-dimethylbenzoyl)-2,3-dimethylbenzoyl]-2-pyridinyl]-[4-(2,5-dimethylbenzoyl)-2,3-dimethylphenyl]methanone?
[6-[4-(2,5-dimethylbenzoyl)-2,3-dimethylbenzoyl]-2-pyridinyl]-[4-(2,5-dimethylbenzoyl)-2,3-dimethylphenyl]methanone has a molecular weight of 607.75 g/mol, XLogP of 8.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(2,5-dimethylbenzoyl)-2,3-dimethylbenzoyl]-2-pyridinyl]-[4-(2,5-dimethylbenzoyl)-2,3-dimethylphenyl]methanone is sourced from PubChem (CID 141022241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).