CID 57231951

C35H34BCl2N2 — CID 57231951

IUPAC—
SMILESCCC(CCc1cnc([B]C(c2ccccc2Cl)c2ccccc2Cl)n1CCc1ccccc1)c1ccccc1
InChIInChI=1S/C35H34BCl2N2/c1-2-27(28-15-7-4-8-16-28)21-22-29-25-39-35(40(29)24-23-26-13-5-3-6-14-26)36-34(30-17-9-11-19-32(30)37)31-18-10-12-20-33(31)38/h3-20,25,27,34H,2,21-24H2,1H3
InChIKeyDZINNMQVGUGWSL-UHFFFAOYSA-N
MW564.39 g/mol
LogP8.68
Rot. Bonds12

About CID 57231951

CID 57231951 (PubChem CID 57231951) has the molecular formula C35H34BCl2N2 and a molecular weight of 564.39 g/mol.

Molecular Properties

Compound NameCID 57231951
PubChem CID57231951
Molecular FormulaC35H34BCl2N2
Molecular Weight564.39 g/mol
Exact Mass563.22
IUPAC Name—
SMILESCCC(CCc1cnc([B]C(c2ccccc2Cl)c2ccccc2Cl)n1CCc1ccccc1)c1ccccc1
InChIInChI=1S/C35H34BCl2N2/c1-2-27(28-15-7-4-8-16-28)21-22-29-25-39-35(40(29)24-23-26-13-5-3-6-14-26)36-34(30-17-9-11-19-32(30)37)31-18-10-12-20-33(31)38/h3-20,25,27,34H,2,21-24H2,1H3
InChIKeyDZINNMQVGUGWSL-UHFFFAOYSA-N
XLogP8.68
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.39
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 57231951?
The IUPAC name of CID 57231951 (CID 57231951) is not available.
What is the SMILES notation for CID 57231951?
The canonical SMILES for CID 57231951 is CCC(CCc1cnc([B]C(c2ccccc2Cl)c2ccccc2Cl)n1CCc1ccccc1)c1ccccc1.
What is the InChIKey of CID 57231951?
The InChIKey is DZINNMQVGUGWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34BCl2N2/c1-2-27(28-15-7-4-8-16-28)21-22-29-25-39-35(40(29)24-23-26-13-5-3-6-14-26)36-34(30-17-9-11-19-32(30)37)31-18-10-12-20-33(31)38/h3-20,25,27,34H,2,21-24H2,1H3.
What are the key properties of CID 57231951?
CID 57231951 has a molecular weight of 564.39 g/mol, XLogP of 8.68, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57231951 is sourced from PubChem (CID 57231951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).