ethane;4-(10-naphthalen-1-yl-3,4-dihydroanthracen-9-yl)-6,7-dihydrodibenzofuran-1,2,3-triol

C40H38O4 — CID 142424793

IUPACethane;4-(10-naphthalen-1-yl-3,4-dihydroanthracen-9-yl)-6,7-dihydrodibenzofuran-1,2,3-triol
SMILESCC.CC.Oc1c(O)c(O)c2c3c(oc2c1-c1c2c(c(-c4cccc5ccccc45)c4ccccc14)CCC=C2)CCC=C3
InChIInChI=1S/C36H26O4.2C2H6/c37-33-31-27-17-7-8-19-28(27)40-36(31)32(34(38)35(33)39)30-25-15-5-3-13-23(25)29(24-14-4-6-16-26(24)30)22-18-9-11-20-10-1-2-12-21(20)22;2*1-2/h1-3,5-7,9-13,15-18,37-39H,4,8,14,19H2;2*1-2H3
InChIKeyATBKMJPGKBEXRQ-UHFFFAOYSA-N
MW582.74 g/mol
LogP11.16
Rot. Bonds2

About ethane;4-(10-naphthalen-1-yl-3,4-dihydroanthracen-9-yl)-6,7-dihydrodibenzofuran-1,2,3-triol

ethane;4-(10-naphthalen-1-yl-3,4-dihydroanthracen-9-yl)-6,7-dihydrodibenzofuran-1,2,3-triol (PubChem CID 142424793) has the molecular formula C40H38O4 and a molecular weight of 582.74 g/mol. Its IUPAC name is ethane;4-(10-naphthalen-1-yl-3,4-dihydroanthracen-9-yl)-6,7-dihydrodibenzofuran-1,2,3-triol.

Molecular Properties

Compound Nameethane;4-(10-naphthalen-1-yl-3,4-dihydroanthracen-9-yl)-6,7-dihydrodibenzofuran-1,2,3-triol
PubChem CID142424793
Molecular FormulaC40H38O4
Molecular Weight582.74 g/mol
Exact Mass582.28
IUPAC Nameethane;4-(10-naphthalen-1-yl-3,4-dihydroanthracen-9-yl)-6,7-dihydrodibenzofuran-1,2,3-triol
SMILESCC.CC.Oc1c(O)c(O)c2c3c(oc2c1-c1c2c(c(-c4cccc5ccccc45)c4ccccc14)CCC=C2)CCC=C3
InChIInChI=1S/C36H26O4.2C2H6/c37-33-31-27-17-7-8-19-28(27)40-36(31)32(34(38)35(33)39)30-25-15-5-3-13-23(25)29(24-14-4-6-16-26(24)30)22-18-9-11-20-10-1-2-12-21(20)22;2*1-2/h1-3,5-7,9-13,15-18,37-39H,4,8,14,19H2;2*1-2H3
InChIKeyATBKMJPGKBEXRQ-UHFFFAOYSA-N
XLogP11.16
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.74
LogP ≤ 511.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;4-(10-naphthalen-1-yl-3,4-dihydroanthracen-9-yl)-6,7-dihydrodibenzofuran-1,2,3-triol?
The IUPAC name of ethane;4-(10-naphthalen-1-yl-3,4-dihydroanthracen-9-yl)-6,7-dihydrodibenzofuran-1,2,3-triol (CID 142424793) is ethane;4-(10-naphthalen-1-yl-3,4-dihydroanthracen-9-yl)-6,7-dihydrodibenzofuran-1,2,3-triol.
What is the SMILES notation for ethane;4-(10-naphthalen-1-yl-3,4-dihydroanthracen-9-yl)-6,7-dihydrodibenzofuran-1,2,3-triol?
The canonical SMILES for ethane;4-(10-naphthalen-1-yl-3,4-dihydroanthracen-9-yl)-6,7-dihydrodibenzofuran-1,2,3-triol is CC.CC.Oc1c(O)c(O)c2c3c(oc2c1-c1c2c(c(-c4cccc5ccccc45)c4ccccc14)CCC=C2)CCC=C3.
What is the InChIKey of ethane;4-(10-naphthalen-1-yl-3,4-dihydroanthracen-9-yl)-6,7-dihydrodibenzofuran-1,2,3-triol?
The InChIKey is ATBKMJPGKBEXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26O4.2C2H6/c37-33-31-27-17-7-8-19-28(27)40-36(31)32(34(38)35(33)39)30-25-15-5-3-13-23(25)29(24-14-4-6-16-26(24)30)22-18-9-11-20-10-1-2-12-21(20)22;2*1-2/h1-3,5-7,9-13,15-18,37-39H,4,8,14,19H2;2*1-2H3.
What are the key properties of ethane;4-(10-naphthalen-1-yl-3,4-dihydroanthracen-9-yl)-6,7-dihydrodibenzofuran-1,2,3-triol?
ethane;4-(10-naphthalen-1-yl-3,4-dihydroanthracen-9-yl)-6,7-dihydrodibenzofuran-1,2,3-triol has a molecular weight of 582.74 g/mol, XLogP of 11.16, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(10-naphthalen-1-yl-3,4-dihydroanthracen-9-yl)-6,7-dihydrodibenzofuran-1,2,3-triol is sourced from PubChem (CID 142424793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).