2,4-bis(anthracen-9-ylmethyl)benzene-1,3,5-triol

C36H26O3 — CID 20634059

IUPAC2,4-bis(anthracen-9-ylmethyl)benzene-1,3,5-triol
SMILESOc1cc(O)c(Cc2c3ccccc3cc3ccccc23)c(O)c1Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C36H26O3/c37-34-21-35(38)33(20-31-28-15-7-3-11-24(28)18-25-12-4-8-16-29(25)31)36(39)32(34)19-30-26-13-5-1-9-22(26)17-23-10-2-6-14-27(23)30/h1-18,21,37-39H,19-20H2
InChIKeyWNTCBHXYZCZALI-UHFFFAOYSA-N
MW506.60 g/mol
LogP8.60
Rot. Bonds4

About 2,4-bis(anthracen-9-ylmethyl)benzene-1,3,5-triol

2,4-bis(anthracen-9-ylmethyl)benzene-1,3,5-triol (PubChem CID 20634059) has the molecular formula C36H26O3 and a molecular weight of 506.60 g/mol. Its IUPAC name is 2,4-bis(anthracen-9-ylmethyl)benzene-1,3,5-triol.

Molecular Properties

Compound Name2,4-bis(anthracen-9-ylmethyl)benzene-1,3,5-triol
PubChem CID20634059
Molecular FormulaC36H26O3
Molecular Weight506.60 g/mol
Exact Mass506.19
IUPAC Name2,4-bis(anthracen-9-ylmethyl)benzene-1,3,5-triol
SMILESOc1cc(O)c(Cc2c3ccccc3cc3ccccc23)c(O)c1Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C36H26O3/c37-34-21-35(38)33(20-31-28-15-7-3-11-24(28)18-25-12-4-8-16-29(25)31)36(39)32(34)19-30-26-13-5-1-9-22(26)17-23-10-2-6-14-27(23)30/h1-18,21,37-39H,19-20H2
InChIKeyWNTCBHXYZCZALI-UHFFFAOYSA-N
XLogP8.60
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 58.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-(anthracen-9-ylmethyl)anthracene;ethane
CID 91026872
2-(anthracen-9-ylmethyl)benzene-1,4-diol
CID 15543617
1,3-di(anthracen-9-yl)propan-2-ol
CID 14980286
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;2-hydroxybenzoic acid
CID 68631677
3-(anthracen-9-ylmethoxy)-4-(anthracen-9-ylmethyl)phenol
CID 20634068
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;oxalic acid
CID 69083270
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;propan-2-one
CID 69422292
anthracen-9-ylmethyloxidanium
CID 143222944
phenanthrene-2,3-diol
CID 23048019
9-[(anthracen-9-ylmethyldiselanyl)methyl]anthracene
CID 12570915
1-[(1-hydroxynaphthalen-2-yl)methyl]naphthalen-2-ol
CID 15213459
anthracen-9-ylmethyl N-methylcarbamate
CID 90378707

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(anthracen-9-ylmethyl)benzene-1,3,5-triol?
The IUPAC name of 2,4-bis(anthracen-9-ylmethyl)benzene-1,3,5-triol (CID 20634059) is 2,4-bis(anthracen-9-ylmethyl)benzene-1,3,5-triol.
What is the SMILES notation for 2,4-bis(anthracen-9-ylmethyl)benzene-1,3,5-triol?
The canonical SMILES for 2,4-bis(anthracen-9-ylmethyl)benzene-1,3,5-triol is Oc1cc(O)c(Cc2c3ccccc3cc3ccccc23)c(O)c1Cc1c2ccccc2cc2ccccc12.
What is the InChIKey of 2,4-bis(anthracen-9-ylmethyl)benzene-1,3,5-triol?
The InChIKey is WNTCBHXYZCZALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26O3/c37-34-21-35(38)33(20-31-28-15-7-3-11-24(28)18-25-12-4-8-16-29(25)31)36(39)32(34)19-30-26-13-5-1-9-22(26)17-23-10-2-6-14-27(23)30/h1-18,21,37-39H,19-20H2.
What are the key properties of 2,4-bis(anthracen-9-ylmethyl)benzene-1,3,5-triol?
2,4-bis(anthracen-9-ylmethyl)benzene-1,3,5-triol has a molecular weight of 506.60 g/mol, XLogP of 8.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(anthracen-9-ylmethyl)benzene-1,3,5-triol is sourced from PubChem (CID 20634059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).