[1-[2-(anthracene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] anthracene-2-carboxylate

C50H38O4 — CID 177456858

IUPAC[1-[2-(anthracene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] anthracene-2-carboxylate
SMILESO=C(Oc1ccc2c(c1-c1c(OC(=O)c3ccc4cc5ccccc5cc4c3)ccc3c1CCCC3)CCCC2)c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C50H38O4/c51-49(39-19-17-37-25-33-11-1-3-13-35(33)27-41(37)29-39)53-45-23-21-31-9-5-7-15-43(31)47(45)48-44-16-8-6-10-32(44)22-24-46(48)54-50(52)40-20-18-38-26-34-12-2-4-14-36(34)28-42(38)30-40/h1-4,11-14,17-30H,5-10,15-16H2
InChIKeyYIBQCHQQPJNXKH-UHFFFAOYSA-N
MW702.85 g/mol
LogP12.16
Rot. Bonds5

About [1-[2-(anthracene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] anthracene-2-carboxylate

[1-[2-(anthracene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] anthracene-2-carboxylate (PubChem CID 177456858) has the molecular formula C50H38O4 and a molecular weight of 702.85 g/mol. Its IUPAC name is [1-[2-(anthracene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] anthracene-2-carboxylate.

Molecular Properties

Compound Name[1-[2-(anthracene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] anthracene-2-carboxylate
PubChem CID177456858
Molecular FormulaC50H38O4
Molecular Weight702.85 g/mol
Exact Mass702.28
IUPAC Name[1-[2-(anthracene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] anthracene-2-carboxylate
SMILESO=C(Oc1ccc2c(c1-c1c(OC(=O)c3ccc4cc5ccccc5cc4c3)ccc3c1CCCC3)CCCC2)c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C50H38O4/c51-49(39-19-17-37-25-33-11-1-3-13-35(33)27-41(37)29-39)53-45-23-21-31-9-5-7-15-43(31)47(45)48-44-16-8-6-10-32(44)22-24-46(48)54-50(52)40-20-18-38-26-34-12-2-4-14-36(34)28-42(38)30-40/h1-4,11-14,17-30H,5-10,15-16H2
InChIKeyYIBQCHQQPJNXKH-UHFFFAOYSA-N
XLogP12.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.85
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-[2-(anthracene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] anthracene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[2-(anthracene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] anthracene-2-carboxylate?
The IUPAC name of [1-[2-(anthracene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] anthracene-2-carboxylate (CID 177456858) is [1-[2-(anthracene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] anthracene-2-carboxylate.
What is the SMILES notation for [1-[2-(anthracene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] anthracene-2-carboxylate?
The canonical SMILES for [1-[2-(anthracene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] anthracene-2-carboxylate is O=C(Oc1ccc2c(c1-c1c(OC(=O)c3ccc4cc5ccccc5cc4c3)ccc3c1CCCC3)CCCC2)c1ccc2cc3ccccc3cc2c1.
What is the InChIKey of [1-[2-(anthracene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] anthracene-2-carboxylate?
The InChIKey is YIBQCHQQPJNXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38O4/c51-49(39-19-17-37-25-33-11-1-3-13-35(33)27-41(37)29-39)53-45-23-21-31-9-5-7-15-43(31)47(45)48-44-16-8-6-10-32(44)22-24-46(48)54-50(52)40-20-18-38-26-34-12-2-4-14-36(34)28-42(38)30-40/h1-4,11-14,17-30H,5-10,15-16H2.
What are the key properties of [1-[2-(anthracene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] anthracene-2-carboxylate?
[1-[2-(anthracene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] anthracene-2-carboxylate has a molecular weight of 702.85 g/mol, XLogP of 12.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(anthracene-2-carbonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] anthracene-2-carboxylate is sourced from PubChem (CID 177456858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).