CID 155925370

C35H25Br2ClN2O2 — CID 155925370

IUPAC—
SMILESO=C1/C(=C/c2ccc(Br)cc2)c2ccccc2[C@]12[C@@H](c1ccc(Br)cc1)C1CCCN1[C@]21C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C35H25Br2ClN2O2/c36-22-11-7-20(8-12-22)18-26-25-4-1-2-5-27(25)34(32(26)41)31(21-9-13-23(37)14-10-21)30-6-3-17-40(30)35(34)28-19-24(38)15-16-29(28)39-33(35)42/h1-2,4-5,7-16,18-19,30-31H,3,6,17H2,(H,39,42)/b26-18+/t30?,31-,34-,35+/m0/s1
InChIKeyHLIVPGXJNLQIAB-HVLPTGQASA-N
MW700.86 g/mol
LogP8.34
Rot. Bonds2

About CID 155925370

CID 155925370 (PubChem CID 155925370) has the molecular formula C35H25Br2ClN2O2 and a molecular weight of 700.86 g/mol.

Molecular Properties

Compound NameCID 155925370
PubChem CID155925370
Molecular FormulaC35H25Br2ClN2O2
Molecular Weight700.86 g/mol
Exact Mass698.00
IUPAC Name—
SMILESO=C1/C(=C/c2ccc(Br)cc2)c2ccccc2[C@]12[C@@H](c1ccc(Br)cc1)C1CCCN1[C@]21C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C35H25Br2ClN2O2/c36-22-11-7-20(8-12-22)18-26-25-4-1-2-5-27(25)34(32(26)41)31(21-9-13-23(37)14-10-21)30-6-3-17-40(30)35(34)28-19-24(38)15-16-29(28)39-33(35)42/h1-2,4-5,7-16,18-19,30-31H,3,6,17H2,(H,39,42)/b26-18+/t30?,31-,34-,35+/m0/s1
InChIKeyHLIVPGXJNLQIAB-HVLPTGQASA-N
XLogP8.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.86
LogP ≤ 58.34
H-Bond Donors ≤ 51
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 155925370?
The IUPAC name of CID 155925370 (CID 155925370) is not available.
What is the SMILES notation for CID 155925370?
The canonical SMILES for CID 155925370 is O=C1/C(=C/c2ccc(Br)cc2)c2ccccc2[C@]12[C@@H](c1ccc(Br)cc1)C1CCCN1[C@]21C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of CID 155925370?
The InChIKey is HLIVPGXJNLQIAB-HVLPTGQASA-N. The full InChI is InChI=1S/C35H25Br2ClN2O2/c36-22-11-7-20(8-12-22)18-26-25-4-1-2-5-27(25)34(32(26)41)31(21-9-13-23(37)14-10-21)30-6-3-17-40(30)35(34)28-19-24(38)15-16-29(28)39-33(35)42/h1-2,4-5,7-16,18-19,30-31H,3,6,17H2,(H,39,42)/b26-18+/t30?,31-,34-,35+/m0/s1.
What are the key properties of CID 155925370?
CID 155925370 has a molecular weight of 700.86 g/mol, XLogP of 8.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155925370 is sourced from PubChem (CID 155925370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).