CID 11705921

C29H31Cl2N2O — CID 11705921

IUPAC—
SMILESCC(C)CC(C)(C#N)O[N]c1c(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)cc1C(C)(C)C
InChIInChI=1S/C29H31Cl2N2O/c1-19(2)17-29(6,18-32)34-33-27-25(21-9-13-24(31)14-10-21)15-22(16-26(27)28(3,4)5)20-7-11-23(30)12-8-20/h7-16,19H,17H2,1-6H3
InChIKeyPQRQXLGZXRADOY-UHFFFAOYSA-N
MW494.49 g/mol
LogP9.12
Rot. Bonds7

About CID 11705921

CID 11705921 (PubChem CID 11705921) has the molecular formula C29H31Cl2N2O and a molecular weight of 494.49 g/mol.

Molecular Properties

Compound NameCID 11705921
PubChem CID11705921
Molecular FormulaC29H31Cl2N2O
Molecular Weight494.49 g/mol
Exact Mass493.18
IUPAC Name—
SMILESCC(C)CC(C)(C#N)O[N]c1c(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)cc1C(C)(C)C
InChIInChI=1S/C29H31Cl2N2O/c1-19(2)17-29(6,18-32)34-33-27-25(21-9-13-24(31)14-10-21)15-22(16-26(27)28(3,4)5)20-7-11-23(30)12-8-20/h7-16,19H,17H2,1-6H3
InChIKeyPQRQXLGZXRADOY-UHFFFAOYSA-N
XLogP9.12
TPSA47.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 59.12
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 11705921?
The IUPAC name of CID 11705921 (CID 11705921) is not available.
What is the SMILES notation for CID 11705921?
The canonical SMILES for CID 11705921 is CC(C)CC(C)(C#N)O[N]c1c(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)cc1C(C)(C)C.
What is the InChIKey of CID 11705921?
The InChIKey is PQRQXLGZXRADOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N2O/c1-19(2)17-29(6,18-32)34-33-27-25(21-9-13-24(31)14-10-21)15-22(16-26(27)28(3,4)5)20-7-11-23(30)12-8-20/h7-16,19H,17H2,1-6H3.
What are the key properties of CID 11705921?
CID 11705921 has a molecular weight of 494.49 g/mol, XLogP of 9.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11705921 is sourced from PubChem (CID 11705921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).