CID 132992635

C36H28Cl2N2O2 — CID 132992635

IUPAC—
SMILESCN1C(=O)[C@@]2(c3ccccc31)N1CCC[C@H]1[C@H](c1ccc(Cl)cc1)[C@@]21C(=O)/C(=C/c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C36H28Cl2N2O2/c1-39-30-10-5-4-9-29(30)36(34(39)42)35(32(31-11-6-20-40(31)36)23-14-18-25(38)19-15-23)28-8-3-2-7-26(28)27(33(35)41)21-22-12-16-24(37)17-13-22/h2-5,7-10,12-19,21,31-32H,6,11,20H2,1H3/b27-21+/t31-,32-,35-,36+/m0/s1
InChIKeyLCBVUYCTSDSVBP-IQYJBCKBSA-N
MW591.54 g/mol
LogP7.49
Rot. Bonds2

About CID 132992635

CID 132992635 (PubChem CID 132992635) has the molecular formula C36H28Cl2N2O2 and a molecular weight of 591.54 g/mol.

Molecular Properties

Compound NameCID 132992635
PubChem CID132992635
Molecular FormulaC36H28Cl2N2O2
Molecular Weight591.54 g/mol
Exact Mass590.15
IUPAC Name—
SMILESCN1C(=O)[C@@]2(c3ccccc31)N1CCC[C@H]1[C@H](c1ccc(Cl)cc1)[C@@]21C(=O)/C(=C/c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C36H28Cl2N2O2/c1-39-30-10-5-4-9-29(30)36(34(39)42)35(32(31-11-6-20-40(31)36)23-14-18-25(38)19-15-23)28-8-3-2-7-26(28)27(33(35)41)21-22-12-16-24(37)17-13-22/h2-5,7-10,12-19,21,31-32H,6,11,20H2,1H3/b27-21+/t31-,32-,35-,36+/m0/s1
InChIKeyLCBVUYCTSDSVBP-IQYJBCKBSA-N
XLogP7.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.54
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 132992635?
The IUPAC name of CID 132992635 (CID 132992635) is not available.
What is the SMILES notation for CID 132992635?
The canonical SMILES for CID 132992635 is CN1C(=O)[C@@]2(c3ccccc31)N1CCC[C@H]1[C@H](c1ccc(Cl)cc1)[C@@]21C(=O)/C(=C/c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of CID 132992635?
The InChIKey is LCBVUYCTSDSVBP-IQYJBCKBSA-N. The full InChI is InChI=1S/C36H28Cl2N2O2/c1-39-30-10-5-4-9-29(30)36(34(39)42)35(32(31-11-6-20-40(31)36)23-14-18-25(38)19-15-23)28-8-3-2-7-26(28)27(33(35)41)21-22-12-16-24(37)17-13-22/h2-5,7-10,12-19,21,31-32H,6,11,20H2,1H3/b27-21+/t31-,32-,35-,36+/m0/s1.
What are the key properties of CID 132992635?
CID 132992635 has a molecular weight of 591.54 g/mol, XLogP of 7.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 132992635 is sourced from PubChem (CID 132992635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).