CID 169156669

C44H30B2N2O2 — CID 169156669

IUPAC—
SMILES[B]c1c([B])c2c(c3cccc4c5cc6c(cc5n2c43)C(=O)C2CCC6CC2)c2c3cccc4c5cc6c(cc5n(c12)c43)C(=O)C1CCC6CC1
InChIInChI=1S/C44H30B2N2O2/c45-37-38(46)42-36(26-6-2-4-24-30-16-28-20-9-13-22(14-10-20)44(50)32(28)18-34(30)48(42)40(24)26)35-25-5-1-3-23-29-15-27-19-7-11-21(12-8-19)43(49)31(27)17-33(29)47(39(23)25)41(35)37/h1-6,15-22H,7-14H2
InChIKeyQWQTVVPSPIQTFE-UHFFFAOYSA-N
MW640.36 g/mol
LogP8.51
Rot. Bonds

About CID 169156669

CID 169156669 (PubChem CID 169156669) has the molecular formula C44H30B2N2O2 and a molecular weight of 640.36 g/mol.

Molecular Properties

Compound NameCID 169156669
PubChem CID169156669
Molecular FormulaC44H30B2N2O2
Molecular Weight640.36 g/mol
Exact Mass640.25
IUPAC Name—
SMILES[B]c1c([B])c2c(c3cccc4c5cc6c(cc5n2c43)C(=O)C2CCC6CC2)c2c3cccc4c5cc6c(cc5n(c12)c43)C(=O)C1CCC6CC1
InChIInChI=1S/C44H30B2N2O2/c45-37-38(46)42-36(26-6-2-4-24-30-16-28-20-9-13-22(14-10-20)44(50)32(28)18-34(30)48(42)40(24)26)35-25-5-1-3-23-29-15-27-19-7-11-21(12-8-19)43(49)31(27)17-33(29)47(39(23)25)41(35)37/h1-6,15-22H,7-14H2
InChIKeyQWQTVVPSPIQTFE-UHFFFAOYSA-N
XLogP8.51
TPSA42.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.36
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 169156669?
The IUPAC name of CID 169156669 (CID 169156669) is not available.
What is the SMILES notation for CID 169156669?
The canonical SMILES for CID 169156669 is [B]c1c([B])c2c(c3cccc4c5cc6c(cc5n2c43)C(=O)C2CCC6CC2)c2c3cccc4c5cc6c(cc5n(c12)c43)C(=O)C1CCC6CC1.
What is the InChIKey of CID 169156669?
The InChIKey is QWQTVVPSPIQTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30B2N2O2/c45-37-38(46)42-36(26-6-2-4-24-30-16-28-20-9-13-22(14-10-20)44(50)32(28)18-34(30)48(42)40(24)26)35-25-5-1-3-23-29-15-27-19-7-11-21(12-8-19)43(49)31(27)17-33(29)47(39(23)25)41(35)37/h1-6,15-22H,7-14H2.
What are the key properties of CID 169156669?
CID 169156669 has a molecular weight of 640.36 g/mol, XLogP of 8.51, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169156669 is sourced from PubChem (CID 169156669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).