N-[12-[anthracene-9-carbonyl(benzoyl)amino]dodecyl]-N-benzoylanthracene-9-carboxamide

C56H52N2O4 — CID 86055805

IUPACN-[12-[anthracene-9-carbonyl(benzoyl)amino]dodecyl]-N-benzoylanthracene-9-carboxamide
SMILESO=C(c1ccccc1)N(CCCCCCCCCCCCN(C(=O)c1ccccc1)C(=O)c1c2ccccc2cc2ccccc12)C(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C56H52N2O4/c59-53(41-25-11-9-12-26-41)57(55(61)51-47-33-19-15-29-43(47)39-44-30-16-20-34-48(44)51)37-23-7-5-3-1-2-4-6-8-24-38-58(54(60)42-27-13-10-14-28-42)56(62)52-49-35-21-17-31-45(49)40-46-32-18-22-36-50(46)52/h9-22,25-36,39-40H,1-8,23-24,37-38H2
InChIKeyOBDUDSMMIWTEBA-UHFFFAOYSA-N
MW817.04 g/mol
LogP13.47
Rot. Bonds17

About N-[12-[anthracene-9-carbonyl(benzoyl)amino]dodecyl]-N-benzoylanthracene-9-carboxamide

N-[12-[anthracene-9-carbonyl(benzoyl)amino]dodecyl]-N-benzoylanthracene-9-carboxamide (PubChem CID 86055805) has the molecular formula C56H52N2O4 and a molecular weight of 817.04 g/mol. Its IUPAC name is N-[12-[anthracene-9-carbonyl(benzoyl)amino]dodecyl]-N-benzoylanthracene-9-carboxamide.

Molecular Properties

Compound NameN-[12-[anthracene-9-carbonyl(benzoyl)amino]dodecyl]-N-benzoylanthracene-9-carboxamide
PubChem CID86055805
Molecular FormulaC56H52N2O4
Molecular Weight817.04 g/mol
Exact Mass816.39
IUPAC NameN-[12-[anthracene-9-carbonyl(benzoyl)amino]dodecyl]-N-benzoylanthracene-9-carboxamide
SMILESO=C(c1ccccc1)N(CCCCCCCCCCCCN(C(=O)c1ccccc1)C(=O)c1c2ccccc2cc2ccccc12)C(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C56H52N2O4/c59-53(41-25-11-9-12-26-41)57(55(61)51-47-33-19-15-29-43(47)39-44-30-16-20-34-48(44)51)37-23-7-5-3-1-2-4-6-8-24-38-58(54(60)42-27-13-10-14-28-42)56(62)52-49-35-21-17-31-45(49)40-46-32-18-22-36-50(46)52/h9-22,25-36,39-40H,1-8,23-24,37-38H2
InChIKeyOBDUDSMMIWTEBA-UHFFFAOYSA-N
XLogP13.47
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.04
LogP ≤ 513.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[12-[anthracene-9-carbonyl(benzoyl)amino]dodecyl]-N-benzoylanthracene-9-carboxamide?
The IUPAC name of N-[12-[anthracene-9-carbonyl(benzoyl)amino]dodecyl]-N-benzoylanthracene-9-carboxamide (CID 86055805) is N-[12-[anthracene-9-carbonyl(benzoyl)amino]dodecyl]-N-benzoylanthracene-9-carboxamide.
What is the SMILES notation for N-[12-[anthracene-9-carbonyl(benzoyl)amino]dodecyl]-N-benzoylanthracene-9-carboxamide?
The canonical SMILES for N-[12-[anthracene-9-carbonyl(benzoyl)amino]dodecyl]-N-benzoylanthracene-9-carboxamide is O=C(c1ccccc1)N(CCCCCCCCCCCCN(C(=O)c1ccccc1)C(=O)c1c2ccccc2cc2ccccc12)C(=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of N-[12-[anthracene-9-carbonyl(benzoyl)amino]dodecyl]-N-benzoylanthracene-9-carboxamide?
The InChIKey is OBDUDSMMIWTEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52N2O4/c59-53(41-25-11-9-12-26-41)57(55(61)51-47-33-19-15-29-43(47)39-44-30-16-20-34-48(44)51)37-23-7-5-3-1-2-4-6-8-24-38-58(54(60)42-27-13-10-14-28-42)56(62)52-49-35-21-17-31-45(49)40-46-32-18-22-36-50(46)52/h9-22,25-36,39-40H,1-8,23-24,37-38H2.
What are the key properties of N-[12-[anthracene-9-carbonyl(benzoyl)amino]dodecyl]-N-benzoylanthracene-9-carboxamide?
N-[12-[anthracene-9-carbonyl(benzoyl)amino]dodecyl]-N-benzoylanthracene-9-carboxamide has a molecular weight of 817.04 g/mol, XLogP of 13.47, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[12-[anthracene-9-carbonyl(benzoyl)amino]dodecyl]-N-benzoylanthracene-9-carboxamide is sourced from PubChem (CID 86055805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).