CID 174105414

C31H14B5ClN2O2 — CID 174105414

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2nn(-c3cccc(Oc4ccc5oc6ccccc6c5c4)c3Cl)c3ccccc23)c([B])c1[B]
InChIInChI=1S/C31H14B5ClN2O2/c32-25-24(26(33)28(35)29(36)27(25)34)31-17-7-1-3-8-19(17)39(38-31)20-9-5-11-23(30(20)37)40-15-12-13-22-18(14-15)16-6-2-4-10-21(16)41-22/h1-14H
InChIKeyQPJOKMLMCJHPBT-UHFFFAOYSA-N
MW535.98 g/mol
LogP3.01
Rot. Bonds4

About CID 174105414

CID 174105414 (PubChem CID 174105414) has the molecular formula C31H14B5ClN2O2 and a molecular weight of 535.98 g/mol.

Molecular Properties

Compound NameCID 174105414
PubChem CID174105414
Molecular FormulaC31H14B5ClN2O2
Molecular Weight535.98 g/mol
Exact Mass536.12
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2nn(-c3cccc(Oc4ccc5oc6ccccc6c5c4)c3Cl)c3ccccc23)c([B])c1[B]
InChIInChI=1S/C31H14B5ClN2O2/c32-25-24(26(33)28(35)29(36)27(25)34)31-17-7-1-3-8-19(17)39(38-31)20-9-5-11-23(30(20)37)40-15-12-13-22-18(14-15)16-6-2-4-10-21(16)41-22/h1-14H
InChIKeyQPJOKMLMCJHPBT-UHFFFAOYSA-N
XLogP3.01
TPSA40.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.98
LogP ≤ 53.01
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 174105414?
The IUPAC name of CID 174105414 (CID 174105414) is not available.
What is the SMILES notation for CID 174105414?
The canonical SMILES for CID 174105414 is [B]c1c([B])c([B])c(-c2nn(-c3cccc(Oc4ccc5oc6ccccc6c5c4)c3Cl)c3ccccc23)c([B])c1[B].
What is the InChIKey of CID 174105414?
The InChIKey is QPJOKMLMCJHPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H14B5ClN2O2/c32-25-24(26(33)28(35)29(36)27(25)34)31-17-7-1-3-8-19(17)39(38-31)20-9-5-11-23(30(20)37)40-15-12-13-22-18(14-15)16-6-2-4-10-21(16)41-22/h1-14H.
What are the key properties of CID 174105414?
CID 174105414 has a molecular weight of 535.98 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174105414 is sourced from PubChem (CID 174105414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).