CID 69293722

C36H32B — CID 69293722

IUPAC—
SMILESCc1cc(C=Cc2ccccc2)cc(C)c1[B]c1c(C)cc(-c2ccc(-c3ccccc3)cc2)cc1C
InChIInChI=1S/C36H32B/c1-25-21-30(16-15-29-11-7-5-8-12-29)22-26(2)35(25)37-36-27(3)23-34(24-28(36)4)33-19-17-32(18-20-33)31-13-9-6-10-14-31/h5-24H,1-4H3
InChIKeyGTDNSUWQWFLERC-UHFFFAOYSA-N
MW475.46 g/mol
LogP8.08
Rot. Bonds6

About CID 69293722

CID 69293722 (PubChem CID 69293722) has the molecular formula C36H32B and a molecular weight of 475.46 g/mol.

Molecular Properties

Compound NameCID 69293722
PubChem CID69293722
Molecular FormulaC36H32B
Molecular Weight475.46 g/mol
Exact Mass475.26
IUPAC Name—
SMILESCc1cc(C=Cc2ccccc2)cc(C)c1[B]c1c(C)cc(-c2ccc(-c3ccccc3)cc2)cc1C
InChIInChI=1S/C36H32B/c1-25-21-30(16-15-29-11-7-5-8-12-29)22-26(2)35(25)37-36-27(3)23-34(24-28(36)4)33-19-17-32(18-20-33)31-13-9-6-10-14-31/h5-24H,1-4H3
InChIKeyGTDNSUWQWFLERC-UHFFFAOYSA-N
XLogP8.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.46
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 69293722?
The IUPAC name of CID 69293722 (CID 69293722) is not available.
What is the SMILES notation for CID 69293722?
The canonical SMILES for CID 69293722 is Cc1cc(C=Cc2ccccc2)cc(C)c1[B]c1c(C)cc(-c2ccc(-c3ccccc3)cc2)cc1C.
What is the InChIKey of CID 69293722?
The InChIKey is GTDNSUWQWFLERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32B/c1-25-21-30(16-15-29-11-7-5-8-12-29)22-26(2)35(25)37-36-27(3)23-34(24-28(36)4)33-19-17-32(18-20-33)31-13-9-6-10-14-31/h5-24H,1-4H3.
What are the key properties of CID 69293722?
CID 69293722 has a molecular weight of 475.46 g/mol, XLogP of 8.08, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69293722 is sourced from PubChem (CID 69293722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).