CID 177486113

C56H44Cl6N2O2 — CID 177486113

IUPAC—
SMILESCC(C)(CCC(C)(C)O[N]c1c(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)cc1-c1ccc(Cl)cc1)O[N]c1c(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C56H44Cl6N2O2/c1-55(2,65-63-53-49(37-9-21-45(59)22-10-37)31-41(35-5-17-43(57)18-6-35)32-50(53)38-11-23-46(60)24-12-38)29-30-56(3,4)66-64-54-51(39-13-25-47(61)26-14-39)33-42(36-7-19-44(58)20-8-36)34-52(54)40-15-27-48(62)28-16-40/h5-28,31-34H,29-30H2,1-4H3
InChIKeyAVOUZNBVPISMON-UHFFFAOYSA-N
MW989.70 g/mol
LogP18.98
Rot. Bonds15

About CID 177486113

CID 177486113 (PubChem CID 177486113) has the molecular formula C56H44Cl6N2O2 and a molecular weight of 989.70 g/mol.

Molecular Properties

Compound NameCID 177486113
PubChem CID177486113
Molecular FormulaC56H44Cl6N2O2
Molecular Weight989.70 g/mol
Exact Mass986.15
IUPAC Name—
SMILESCC(C)(CCC(C)(C)O[N]c1c(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)cc1-c1ccc(Cl)cc1)O[N]c1c(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C56H44Cl6N2O2/c1-55(2,65-63-53-49(37-9-21-45(59)22-10-37)31-41(35-5-17-43(57)18-6-35)32-50(53)38-11-23-46(60)24-12-38)29-30-56(3,4)66-64-54-51(39-13-25-47(61)26-14-39)33-42(36-7-19-44(58)20-8-36)34-52(54)40-15-27-48(62)28-16-40/h5-28,31-34H,29-30H2,1-4H3
InChIKeyAVOUZNBVPISMON-UHFFFAOYSA-N
XLogP18.98
TPSA46.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.70
LogP ≤ 518.98
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 177486113?
The IUPAC name of CID 177486113 (CID 177486113) is not available.
What is the SMILES notation for CID 177486113?
The canonical SMILES for CID 177486113 is CC(C)(CCC(C)(C)O[N]c1c(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)cc1-c1ccc(Cl)cc1)O[N]c1c(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)cc1-c1ccc(Cl)cc1.
What is the InChIKey of CID 177486113?
The InChIKey is AVOUZNBVPISMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44Cl6N2O2/c1-55(2,65-63-53-49(37-9-21-45(59)22-10-37)31-41(35-5-17-43(57)18-6-35)32-50(53)38-11-23-46(60)24-12-38)29-30-56(3,4)66-64-54-51(39-13-25-47(61)26-14-39)33-42(36-7-19-44(58)20-8-36)34-52(54)40-15-27-48(62)28-16-40/h5-28,31-34H,29-30H2,1-4H3.
What are the key properties of CID 177486113?
CID 177486113 has a molecular weight of 989.70 g/mol, XLogP of 18.98, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177486113 is sourced from PubChem (CID 177486113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).