bis[2-(1-hydroxycyclohexyl)-3,4-bis(2,4,6-trimethylbenzoyl)phenyl]methanone

C65H70O7 — CID 167438449

IUPACbis[2-(1-hydroxycyclohexyl)-3,4-bis(2,4,6-trimethylbenzoyl)phenyl]methanone
SMILESCc1cc(C)c(C(=O)c2ccc(C(=O)c3ccc(C(=O)c4c(C)cc(C)cc4C)c(C(=O)c4c(C)cc(C)cc4C)c3C3(O)CCCCC3)c(C3(O)CCCCC3)c2C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C65H70O7/c1-35-27-39(5)51(40(6)28-35)60(67)47-19-21-49(57(64(71)23-15-13-16-24-64)55(47)62(69)53-43(9)31-37(3)32-44(53)10)59(66)50-22-20-48(61(68)52-41(7)29-36(2)30-42(52)8)56(58(50)65(72)25-17-14-18-26-65)63(70)54-45(11)33-38(4)34-46(54)12/h19-22,27-34,71-72H,13-18,23-26H2,1-12H3
InChIKeyQECPUHXFMCDDIH-UHFFFAOYSA-N
MW963.27 g/mol
LogP13.85
Rot. Bonds12

About bis[2-(1-hydroxycyclohexyl)-3,4-bis(2,4,6-trimethylbenzoyl)phenyl]methanone

bis[2-(1-hydroxycyclohexyl)-3,4-bis(2,4,6-trimethylbenzoyl)phenyl]methanone (PubChem CID 167438449) has the molecular formula C65H70O7 and a molecular weight of 963.27 g/mol. Its IUPAC name is bis[2-(1-hydroxycyclohexyl)-3,4-bis(2,4,6-trimethylbenzoyl)phenyl]methanone.

Molecular Properties

Compound Namebis[2-(1-hydroxycyclohexyl)-3,4-bis(2,4,6-trimethylbenzoyl)phenyl]methanone
PubChem CID167438449
Molecular FormulaC65H70O7
Molecular Weight963.27 g/mol
Exact Mass962.51
IUPAC Namebis[2-(1-hydroxycyclohexyl)-3,4-bis(2,4,6-trimethylbenzoyl)phenyl]methanone
SMILESCc1cc(C)c(C(=O)c2ccc(C(=O)c3ccc(C(=O)c4c(C)cc(C)cc4C)c(C(=O)c4c(C)cc(C)cc4C)c3C3(O)CCCCC3)c(C3(O)CCCCC3)c2C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C65H70O7/c1-35-27-39(5)51(40(6)28-35)60(67)47-19-21-49(57(64(71)23-15-13-16-24-64)55(47)62(69)53-43(9)31-37(3)32-44(53)10)59(66)50-22-20-48(61(68)52-41(7)29-36(2)30-42(52)8)56(58(50)65(72)25-17-14-18-26-65)63(70)54-45(11)33-38(4)34-46(54)12/h19-22,27-34,71-72H,13-18,23-26H2,1-12H3
InChIKeyQECPUHXFMCDDIH-UHFFFAOYSA-N
XLogP13.85
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.27
LogP ≤ 513.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze bis[2-(1-hydroxycyclohexyl)-3,4-bis(2,4,6-trimethylbenzoyl)phenyl]methanone with MolForge

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Related Compounds

[2-(1-hydroxycyclohexyl)phenyl]-[2-(2,4,6-trimethylbenzoyl)phenyl]methanone
CID 121433859
2-(1-hydroxycyclohexyl)benzaldehyde;[3-phosphoroso-2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone
CID 87842199
(2,6-dichlorophenyl)-(2,4,6-trimethylphenyl)methanone
CID 43337573
diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;[2-(1-hydroxycyclohexyl)phenyl]-phenylmethanone
CID 175439396
[2-phosphoroso-3-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methanone
CID 172735368
(2,3,6-trichlorophenyl)-(2,4,6-trimethylphenyl)methanone
CID 172843385
bis[4-ethyl-2-(1-hydroxycyclohexyl)phenyl]methanone
CID 150663954
2,4-dimethylbenzoic acid;1-methylcyclohexan-1-amine
CID 118451758
lithium;hydride;(2-phosphanylphenyl)-(2,4,6-trimethylphenyl)methanone
CID 173243819
1-[3,6-dimethyl-2-(2,4,6-trimethylbenzoyl)phenyl]ethanone
CID 18717540
(4-bromo-2-fluorophenyl)-(2,4,6-trimethylphenyl)methanone
CID 43337541
(2-bromo-5-methylphenyl)-(2,4,6-trimethylphenyl)methanone
CID 81110554

Frequently Asked Questions

What is the IUPAC name of bis[2-(1-hydroxycyclohexyl)-3,4-bis(2,4,6-trimethylbenzoyl)phenyl]methanone?
The IUPAC name of bis[2-(1-hydroxycyclohexyl)-3,4-bis(2,4,6-trimethylbenzoyl)phenyl]methanone (CID 167438449) is bis[2-(1-hydroxycyclohexyl)-3,4-bis(2,4,6-trimethylbenzoyl)phenyl]methanone.
What is the SMILES notation for bis[2-(1-hydroxycyclohexyl)-3,4-bis(2,4,6-trimethylbenzoyl)phenyl]methanone?
The canonical SMILES for bis[2-(1-hydroxycyclohexyl)-3,4-bis(2,4,6-trimethylbenzoyl)phenyl]methanone is Cc1cc(C)c(C(=O)c2ccc(C(=O)c3ccc(C(=O)c4c(C)cc(C)cc4C)c(C(=O)c4c(C)cc(C)cc4C)c3C3(O)CCCCC3)c(C3(O)CCCCC3)c2C(=O)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of bis[2-(1-hydroxycyclohexyl)-3,4-bis(2,4,6-trimethylbenzoyl)phenyl]methanone?
The InChIKey is QECPUHXFMCDDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H70O7/c1-35-27-39(5)51(40(6)28-35)60(67)47-19-21-49(57(64(71)23-15-13-16-24-64)55(47)62(69)53-43(9)31-37(3)32-44(53)10)59(66)50-22-20-48(61(68)52-41(7)29-36(2)30-42(52)8)56(58(50)65(72)25-17-14-18-26-65)63(70)54-45(11)33-38(4)34-46(54)12/h19-22,27-34,71-72H,13-18,23-26H2,1-12H3.
What are the key properties of bis[2-(1-hydroxycyclohexyl)-3,4-bis(2,4,6-trimethylbenzoyl)phenyl]methanone?
bis[2-(1-hydroxycyclohexyl)-3,4-bis(2,4,6-trimethylbenzoyl)phenyl]methanone has a molecular weight of 963.27 g/mol, XLogP of 13.85, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(1-hydroxycyclohexyl)-3,4-bis(2,4,6-trimethylbenzoyl)phenyl]methanone is sourced from PubChem (CID 167438449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).