[3-[3,5-bis(3,5-dimethylbenzoyl)benzoyl]-5-[(3,5-dimethylphenyl)-hydroxymethyl]phenyl]-(3,5-dimethylphenyl)methanone

C49H44O5 — CID 123849571

IUPAC[3-[3,5-bis(3,5-dimethylbenzoyl)benzoyl]-5-[(3,5-dimethylphenyl)-hydroxymethyl]phenyl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)c2cc(C(=O)c3cc(C)cc(C)c3)cc(C(=O)c3cc(C(=O)c4cc(C)cc(C)c4)cc(C(O)c4cc(C)cc(C)c4)c3)c2)c1
InChIInChI=1S/C49H44O5/c1-27-9-28(2)14-35(13-27)45(50)39-21-40(46(51)36-15-29(3)10-30(4)16-36)24-43(23-39)49(54)44-25-41(47(52)37-17-31(5)11-32(6)18-37)22-42(26-44)48(53)38-19-33(7)12-34(8)20-38/h9-26,45,50H,1-8H3
InChIKeyZANCUGINHACVEH-UHFFFAOYSA-N
MW712.89 g/mol
LogP10.16
Rot. Bonds10

About [3-[3,5-bis(3,5-dimethylbenzoyl)benzoyl]-5-[(3,5-dimethylphenyl)-hydroxymethyl]phenyl]-(3,5-dimethylphenyl)methanone

[3-[3,5-bis(3,5-dimethylbenzoyl)benzoyl]-5-[(3,5-dimethylphenyl)-hydroxymethyl]phenyl]-(3,5-dimethylphenyl)methanone (PubChem CID 123849571) has the molecular formula C49H44O5 and a molecular weight of 712.89 g/mol. Its IUPAC name is [3-[3,5-bis(3,5-dimethylbenzoyl)benzoyl]-5-[(3,5-dimethylphenyl)-hydroxymethyl]phenyl]-(3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[3-[3,5-bis(3,5-dimethylbenzoyl)benzoyl]-5-[(3,5-dimethylphenyl)-hydroxymethyl]phenyl]-(3,5-dimethylphenyl)methanone
PubChem CID123849571
Molecular FormulaC49H44O5
Molecular Weight712.89 g/mol
Exact Mass712.32
IUPAC Name[3-[3,5-bis(3,5-dimethylbenzoyl)benzoyl]-5-[(3,5-dimethylphenyl)-hydroxymethyl]phenyl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)c2cc(C(=O)c3cc(C)cc(C)c3)cc(C(=O)c3cc(C(=O)c4cc(C)cc(C)c4)cc(C(O)c4cc(C)cc(C)c4)c3)c2)c1
InChIInChI=1S/C49H44O5/c1-27-9-28(2)14-35(13-27)45(50)39-21-40(46(51)36-15-29(3)10-30(4)16-36)24-43(23-39)49(54)44-25-41(47(52)37-17-31(5)11-32(6)18-37)22-42(26-44)48(53)38-19-33(7)12-34(8)20-38/h9-26,45,50H,1-8H3
InChIKeyZANCUGINHACVEH-UHFFFAOYSA-N
XLogP10.16
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.89
LogP ≤ 510.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[3,5-bis(3,5-dimethylbenzoyl)benzoyl]-5-[(3,5-dimethylphenyl)-hydroxymethyl]phenyl]-(3,5-dimethylphenyl)methanone?
The IUPAC name of [3-[3,5-bis(3,5-dimethylbenzoyl)benzoyl]-5-[(3,5-dimethylphenyl)-hydroxymethyl]phenyl]-(3,5-dimethylphenyl)methanone (CID 123849571) is [3-[3,5-bis(3,5-dimethylbenzoyl)benzoyl]-5-[(3,5-dimethylphenyl)-hydroxymethyl]phenyl]-(3,5-dimethylphenyl)methanone.
What is the SMILES notation for [3-[3,5-bis(3,5-dimethylbenzoyl)benzoyl]-5-[(3,5-dimethylphenyl)-hydroxymethyl]phenyl]-(3,5-dimethylphenyl)methanone?
The canonical SMILES for [3-[3,5-bis(3,5-dimethylbenzoyl)benzoyl]-5-[(3,5-dimethylphenyl)-hydroxymethyl]phenyl]-(3,5-dimethylphenyl)methanone is Cc1cc(C)cc(C(=O)c2cc(C(=O)c3cc(C)cc(C)c3)cc(C(=O)c3cc(C(=O)c4cc(C)cc(C)c4)cc(C(O)c4cc(C)cc(C)c4)c3)c2)c1.
What is the InChIKey of [3-[3,5-bis(3,5-dimethylbenzoyl)benzoyl]-5-[(3,5-dimethylphenyl)-hydroxymethyl]phenyl]-(3,5-dimethylphenyl)methanone?
The InChIKey is ZANCUGINHACVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44O5/c1-27-9-28(2)14-35(13-27)45(50)39-21-40(46(51)36-15-29(3)10-30(4)16-36)24-43(23-39)49(54)44-25-41(47(52)37-17-31(5)11-32(6)18-37)22-42(26-44)48(53)38-19-33(7)12-34(8)20-38/h9-26,45,50H,1-8H3.
What are the key properties of [3-[3,5-bis(3,5-dimethylbenzoyl)benzoyl]-5-[(3,5-dimethylphenyl)-hydroxymethyl]phenyl]-(3,5-dimethylphenyl)methanone?
[3-[3,5-bis(3,5-dimethylbenzoyl)benzoyl]-5-[(3,5-dimethylphenyl)-hydroxymethyl]phenyl]-(3,5-dimethylphenyl)methanone has a molecular weight of 712.89 g/mol, XLogP of 10.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3,5-bis(3,5-dimethylbenzoyl)benzoyl]-5-[(3,5-dimethylphenyl)-hydroxymethyl]phenyl]-(3,5-dimethylphenyl)methanone is sourced from PubChem (CID 123849571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).