CID 56982429

C28H22BO2 — CID 56982429

IUPAC—
SMILES[B](Oc1ccc(C=Cc2ccccc2)cc1)Oc1ccc(C=Cc2ccccc2)cc1
InChIInChI=1S/C28H22BO2/c1-3-7-23(8-4-1)11-13-25-15-19-27(20-16-25)30-29-31-28-21-17-26(18-22-28)14-12-24-9-5-2-6-10-24/h1-22H
InChIKeyKOHGBWYDVCVAPK-UHFFFAOYSA-N
MW401.29 g/mol
LogP7.02
Rot. Bonds8

About CID 56982429

CID 56982429 (PubChem CID 56982429) has the molecular formula C28H22BO2 and a molecular weight of 401.29 g/mol.

Molecular Properties

Compound NameCID 56982429
PubChem CID56982429
Molecular FormulaC28H22BO2
Molecular Weight401.29 g/mol
Exact Mass401.17
IUPAC Name—
SMILES[B](Oc1ccc(C=Cc2ccccc2)cc1)Oc1ccc(C=Cc2ccccc2)cc1
InChIInChI=1S/C28H22BO2/c1-3-7-23(8-4-1)11-13-25-15-19-27(20-16-25)30-29-31-28-21-17-26(18-22-28)14-12-24-9-5-2-6-10-24/h1-22H
InChIKeyKOHGBWYDVCVAPK-UHFFFAOYSA-N
XLogP7.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.29
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenoxy-4-(2-phenylethenyl)benzene
CID 175482284
CID 70569152
CID 70569152
CID 70567885
CID 70567885
1-[(E)-2-phenylethenyl]-4-propan-2-yloxybenzene
CID 168849749
1-ethoxy-4-(2-phenylethenyl)benzene
CID 54277622
[4-[(E)-2-phenylethenyl]phenoxy]boronic acid
CID 139821180
1-(2-phenylethenyl)-4-(trifluoromethoxy)benzene
CID 138115533
hydride;rubidium(1+);stilbene
CID 173437843
disodium;hydride;(E)-stilbene
CID 173089328
1-(2-phenylethenyl)-4-[4-(2-phenylethenyl)phenoxy]benzene;sulfuric acid
CID 172784219
[4-(2-phenylethenyl)phenyl] hydrogen sulfate
CID 175093290
1-(3-chloropropoxy)-4-[(E)-2-phenylethenyl]benzene
CID 23150283

Frequently Asked Questions

What is the IUPAC name of CID 56982429?
The IUPAC name of CID 56982429 (CID 56982429) is not available.
What is the SMILES notation for CID 56982429?
The canonical SMILES for CID 56982429 is [B](Oc1ccc(C=Cc2ccccc2)cc1)Oc1ccc(C=Cc2ccccc2)cc1.
What is the InChIKey of CID 56982429?
The InChIKey is KOHGBWYDVCVAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BO2/c1-3-7-23(8-4-1)11-13-25-15-19-27(20-16-25)30-29-31-28-21-17-26(18-22-28)14-12-24-9-5-2-6-10-24/h1-22H.
What are the key properties of CID 56982429?
CID 56982429 has a molecular weight of 401.29 g/mol, XLogP of 7.02, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 56982429 is sourced from PubChem (CID 56982429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).