CID 177489245

C56H50N2O2 — CID 177489245

IUPAC—
SMILESCC(C)(CCC(C)(C)O[N]c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)O[N]c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C56H50N2O2/c1-55(2,59-57-53-49(43-27-15-7-16-28-43)37-47(41-23-11-5-12-24-41)38-50(53)44-29-17-8-18-30-44)35-36-56(3,4)60-58-54-51(45-31-19-9-20-32-45)39-48(42-25-13-6-14-26-42)40-52(54)46-33-21-10-22-34-46/h5-34,37-40H,35-36H2,1-4H3
InChIKeySRKXIINRRMUEDE-UHFFFAOYSA-N
MW783.03 g/mol
LogP15.06
Rot. Bonds15

About CID 177489245

CID 177489245 (PubChem CID 177489245) has the molecular formula C56H50N2O2 and a molecular weight of 783.03 g/mol.

Molecular Properties

Compound NameCID 177489245
PubChem CID177489245
Molecular FormulaC56H50N2O2
Molecular Weight783.03 g/mol
Exact Mass782.39
IUPAC Name—
SMILESCC(C)(CCC(C)(C)O[N]c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)O[N]c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C56H50N2O2/c1-55(2,59-57-53-49(43-27-15-7-16-28-43)37-47(41-23-11-5-12-24-41)38-50(53)44-29-17-8-18-30-44)35-36-56(3,4)60-58-54-51(45-31-19-9-20-32-45)39-48(42-25-13-6-14-26-42)40-52(54)46-33-21-10-22-34-46/h5-34,37-40H,35-36H2,1-4H3
InChIKeySRKXIINRRMUEDE-UHFFFAOYSA-N
XLogP15.06
TPSA46.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.03
LogP ≤ 515.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177489245?
The IUPAC name of CID 177489245 (CID 177489245) is not available.
What is the SMILES notation for CID 177489245?
The canonical SMILES for CID 177489245 is CC(C)(CCC(C)(C)O[N]c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)O[N]c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of CID 177489245?
The InChIKey is SRKXIINRRMUEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H50N2O2/c1-55(2,59-57-53-49(43-27-15-7-16-28-43)37-47(41-23-11-5-12-24-41)38-50(53)44-29-17-8-18-30-44)35-36-56(3,4)60-58-54-51(45-31-19-9-20-32-45)39-48(42-25-13-6-14-26-42)40-52(54)46-33-21-10-22-34-46/h5-34,37-40H,35-36H2,1-4H3.
What are the key properties of CID 177489245?
CID 177489245 has a molecular weight of 783.03 g/mol, XLogP of 15.06, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177489245 is sourced from PubChem (CID 177489245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).