[3-[[3,5-bis(4-tert-butylbenzoyl)phenyl]methyl]-5-(4-tert-butylbenzoyl)phenyl]-(4-tert-butylphenyl)methanone

C57H60O4 — CID 58299012

IUPAC[3-[[3,5-bis(4-tert-butylbenzoyl)phenyl]methyl]-5-(4-tert-butylbenzoyl)phenyl]-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)c2cc(Cc3cc(C(=O)c4ccc(C(C)(C)C)cc4)cc(C(=O)c4ccc(C(C)(C)C)cc4)c3)cc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C57H60O4/c1-54(2,3)46-21-13-38(14-22-46)50(58)42-30-36(31-43(34-42)51(59)39-15-23-47(24-16-39)55(4,5)6)29-37-32-44(52(60)40-17-25-48(26-18-40)56(7,8)9)35-45(33-37)53(61)41-19-27-49(28-20-41)57(10,11)12/h13-28,30-35H,29H2,1-12H3
InChIKeyYAHZOCJSWNPOSB-UHFFFAOYSA-N
MW809.10 g/mol
LogP13.39
Rot. Bonds10

About [3-[[3,5-bis(4-tert-butylbenzoyl)phenyl]methyl]-5-(4-tert-butylbenzoyl)phenyl]-(4-tert-butylphenyl)methanone

[3-[[3,5-bis(4-tert-butylbenzoyl)phenyl]methyl]-5-(4-tert-butylbenzoyl)phenyl]-(4-tert-butylphenyl)methanone (PubChem CID 58299012) has the molecular formula C57H60O4 and a molecular weight of 809.10 g/mol. Its IUPAC name is [3-[[3,5-bis(4-tert-butylbenzoyl)phenyl]methyl]-5-(4-tert-butylbenzoyl)phenyl]-(4-tert-butylphenyl)methanone.

Molecular Properties

Compound Name[3-[[3,5-bis(4-tert-butylbenzoyl)phenyl]methyl]-5-(4-tert-butylbenzoyl)phenyl]-(4-tert-butylphenyl)methanone
PubChem CID58299012
Molecular FormulaC57H60O4
Molecular Weight809.10 g/mol
Exact Mass808.45
IUPAC Name[3-[[3,5-bis(4-tert-butylbenzoyl)phenyl]methyl]-5-(4-tert-butylbenzoyl)phenyl]-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)c2cc(Cc3cc(C(=O)c4ccc(C(C)(C)C)cc4)cc(C(=O)c4ccc(C(C)(C)C)cc4)c3)cc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C57H60O4/c1-54(2,3)46-21-13-38(14-22-46)50(58)42-30-36(31-43(34-42)51(59)39-15-23-47(24-16-39)55(4,5)6)29-37-32-44(52(60)40-17-25-48(26-18-40)56(7,8)9)35-45(33-37)53(61)41-19-27-49(28-20-41)57(10,11)12/h13-28,30-35H,29H2,1-12H3
InChIKeyYAHZOCJSWNPOSB-UHFFFAOYSA-N
XLogP13.39
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.10
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3,5-bis(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 118357502
(4-tert-butylphenyl)-(4-propylphenyl)methanone
CID 24723303
[4-(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 145339056
(3-benzoyl-5-benzylphenyl)-phenylmethanone
CID 13496348
bis[4-(4-tert-butylphenoxy)phenyl]methanone
CID 130415299
[3,5-bis[4-(trifluoromethyl)benzoyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone
CID 139681041
(4-tert-butylphenyl)-(2,4-dimethylphenyl)methanone
CID 43337773
[3-tert-butyl-5-(4-methoxybenzoyl)phenyl]-[4-(hydroxymethyl)phenyl]methanone
CID 90132217
(4-tert-butylphenyl)-(3,5-ditert-butyl-2-hydroxyphenyl)methanone
CID 102497436
(3-bromo-4-chlorophenyl)-(4-tert-butylphenyl)methanone
CID 115565891
[3-methyl-5-[4-(trifluoromethyl)benzoyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone
CID 90132438
CID 67550053
CID 67550053

Frequently Asked Questions

What is the IUPAC name of [3-[[3,5-bis(4-tert-butylbenzoyl)phenyl]methyl]-5-(4-tert-butylbenzoyl)phenyl]-(4-tert-butylphenyl)methanone?
The IUPAC name of [3-[[3,5-bis(4-tert-butylbenzoyl)phenyl]methyl]-5-(4-tert-butylbenzoyl)phenyl]-(4-tert-butylphenyl)methanone (CID 58299012) is [3-[[3,5-bis(4-tert-butylbenzoyl)phenyl]methyl]-5-(4-tert-butylbenzoyl)phenyl]-(4-tert-butylphenyl)methanone.
What is the SMILES notation for [3-[[3,5-bis(4-tert-butylbenzoyl)phenyl]methyl]-5-(4-tert-butylbenzoyl)phenyl]-(4-tert-butylphenyl)methanone?
The canonical SMILES for [3-[[3,5-bis(4-tert-butylbenzoyl)phenyl]methyl]-5-(4-tert-butylbenzoyl)phenyl]-(4-tert-butylphenyl)methanone is CC(C)(C)c1ccc(C(=O)c2cc(Cc3cc(C(=O)c4ccc(C(C)(C)C)cc4)cc(C(=O)c4ccc(C(C)(C)C)cc4)c3)cc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1.
What is the InChIKey of [3-[[3,5-bis(4-tert-butylbenzoyl)phenyl]methyl]-5-(4-tert-butylbenzoyl)phenyl]-(4-tert-butylphenyl)methanone?
The InChIKey is YAHZOCJSWNPOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H60O4/c1-54(2,3)46-21-13-38(14-22-46)50(58)42-30-36(31-43(34-42)51(59)39-15-23-47(24-16-39)55(4,5)6)29-37-32-44(52(60)40-17-25-48(26-18-40)56(7,8)9)35-45(33-37)53(61)41-19-27-49(28-20-41)57(10,11)12/h13-28,30-35H,29H2,1-12H3.
What are the key properties of [3-[[3,5-bis(4-tert-butylbenzoyl)phenyl]methyl]-5-(4-tert-butylbenzoyl)phenyl]-(4-tert-butylphenyl)methanone?
[3-[[3,5-bis(4-tert-butylbenzoyl)phenyl]methyl]-5-(4-tert-butylbenzoyl)phenyl]-(4-tert-butylphenyl)methanone has a molecular weight of 809.10 g/mol, XLogP of 13.39, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3,5-bis(4-tert-butylbenzoyl)phenyl]methyl]-5-(4-tert-butylbenzoyl)phenyl]-(4-tert-butylphenyl)methanone is sourced from PubChem (CID 58299012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).