2-[(2,6-dibenzhydryl-4-methylphenyl)methyl]naphthalene-1,4-dione

C44H34O2 — CID 160558547

IUPAC2-[(2,6-dibenzhydryl-4-methylphenyl)methyl]naphthalene-1,4-dione
SMILESCc1cc(C(c2ccccc2)c2ccccc2)c(CC2=CC(=O)c3ccccc3C2=O)c(C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C44H34O2/c1-30-26-39(42(31-16-6-2-7-17-31)32-18-8-3-9-19-32)38(28-35-29-41(45)36-24-14-15-25-37(36)44(35)46)40(27-30)43(33-20-10-4-11-21-33)34-22-12-5-13-23-34/h2-27,29,42-43H,28H2,1H3
InChIKeyCSARQWNUOSZOBW-UHFFFAOYSA-N
MW594.75 g/mol
LogP9.90
Rot. Bonds8

About 2-[(2,6-dibenzhydryl-4-methylphenyl)methyl]naphthalene-1,4-dione

2-[(2,6-dibenzhydryl-4-methylphenyl)methyl]naphthalene-1,4-dione (PubChem CID 160558547) has the molecular formula C44H34O2 and a molecular weight of 594.75 g/mol. Its IUPAC name is 2-[(2,6-dibenzhydryl-4-methylphenyl)methyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(2,6-dibenzhydryl-4-methylphenyl)methyl]naphthalene-1,4-dione
PubChem CID160558547
Molecular FormulaC44H34O2
Molecular Weight594.75 g/mol
Exact Mass594.26
IUPAC Name2-[(2,6-dibenzhydryl-4-methylphenyl)methyl]naphthalene-1,4-dione
SMILESCc1cc(C(c2ccccc2)c2ccccc2)c(CC2=CC(=O)c3ccccc3C2=O)c(C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C44H34O2/c1-30-26-39(42(31-16-6-2-7-17-31)32-18-8-3-9-19-32)38(28-35-29-41(45)36-24-14-15-25-37(36)44(35)46)40(27-30)43(33-20-10-4-11-21-33)34-22-12-5-13-23-34/h2-27,29,42-43H,28H2,1H3
InChIKeyCSARQWNUOSZOBW-UHFFFAOYSA-N
XLogP9.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.75
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[(5-fluoro-6-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione
CID 155411999
2-methylnaphthalene-1,4-dione
CID 102070817
2-heptylnaphthalene-1,4-dione
CID 3016258
2-hexylnaphthalene-1,4-dione
CID 14200725
2-[(2,3,4-trimethoxyphenyl)methyl]naphthalene-1,4-dione
CID 118258353
2-(2-oxo-3-phenylpropyl)naphthalene-1,4-dione
CID 146979645
ethanol;2-methylnaphthalene-1,4-dione
CID 175255751
2,6-dibenzhydryl-N-(2,6-dibenzhydryl-4-methylphenyl)-4-methyl-N-trimethylsilylaniline
CID 102191993
2-(2-methylpropylsulfonyl)naphthalene-1,4-dione
CID 139943389
2-(2-benzhydryl-4,6-dimethylanilino)-2H-acenaphthylen-1-one
CID 141261143
1-[(3,5-dimethylphenyl)-phenylmethyl]-3,5-dimethylbenzene;ethane
CID 145412167
2,6-dibenzhydryl-4-methyl-N-trichlorosilyl-N-trimethylsilylaniline
CID 139157119

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dibenzhydryl-4-methylphenyl)methyl]naphthalene-1,4-dione?
The IUPAC name of 2-[(2,6-dibenzhydryl-4-methylphenyl)methyl]naphthalene-1,4-dione (CID 160558547) is 2-[(2,6-dibenzhydryl-4-methylphenyl)methyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[(2,6-dibenzhydryl-4-methylphenyl)methyl]naphthalene-1,4-dione?
The canonical SMILES for 2-[(2,6-dibenzhydryl-4-methylphenyl)methyl]naphthalene-1,4-dione is Cc1cc(C(c2ccccc2)c2ccccc2)c(CC2=CC(=O)c3ccccc3C2=O)c(C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-[(2,6-dibenzhydryl-4-methylphenyl)methyl]naphthalene-1,4-dione?
The InChIKey is CSARQWNUOSZOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34O2/c1-30-26-39(42(31-16-6-2-7-17-31)32-18-8-3-9-19-32)38(28-35-29-41(45)36-24-14-15-25-37(36)44(35)46)40(27-30)43(33-20-10-4-11-21-33)34-22-12-5-13-23-34/h2-27,29,42-43H,28H2,1H3.
What are the key properties of 2-[(2,6-dibenzhydryl-4-methylphenyl)methyl]naphthalene-1,4-dione?
2-[(2,6-dibenzhydryl-4-methylphenyl)methyl]naphthalene-1,4-dione has a molecular weight of 594.75 g/mol, XLogP of 9.90, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dibenzhydryl-4-methylphenyl)methyl]naphthalene-1,4-dione is sourced from PubChem (CID 160558547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).