CID 157233374

C29H36BINO — CID 157233374

IUPAC—
SMILESCC(=O)NCCC1=CCCc2ccc(C)cc21.CCCc1cccc2ccc(C)cc12.I.[B]
InChIInChI=1S/C15H19NO.C14H16.B.HI/c1-11-6-7-13-4-3-5-14(15(13)10-11)8-9-16-12(2)17;1-3-5-12-6-4-7-13-9-8-11(2)10-14(12)13;;/h5-7,10H,3-4,8-9H2,1-2H3,(H,16,17);4,6-10H,3,5H2,1-2H3;;1H
InChIKeyQJRXUBCPHREBCM-UHFFFAOYSA-N
MW552.33 g/mol
LogP7.19
Rot. Bonds5

About CID 157233374

CID 157233374 (PubChem CID 157233374) has the molecular formula C29H36BINO and a molecular weight of 552.33 g/mol.

Molecular Properties

Compound NameCID 157233374
PubChem CID157233374
Molecular FormulaC29H36BINO
Molecular Weight552.33 g/mol
Exact Mass552.19
IUPAC Name—
SMILESCC(=O)NCCC1=CCCc2ccc(C)cc21.CCCc1cccc2ccc(C)cc12.I.[B]
InChIInChI=1S/C15H19NO.C14H16.B.HI/c1-11-6-7-13-4-3-5-14(15(13)10-11)8-9-16-12(2)17;1-3-5-12-6-4-7-13-9-8-11(2)10-14(12)13;;/h5-7,10H,3-4,8-9H2,1-2H3,(H,16,17);4,6-10H,3,5H2,1-2H3;;1H
InChIKeyQJRXUBCPHREBCM-UHFFFAOYSA-N
XLogP7.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.33
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 157233374?
The IUPAC name of CID 157233374 (CID 157233374) is not available.
What is the SMILES notation for CID 157233374?
The canonical SMILES for CID 157233374 is CC(=O)NCCC1=CCCc2ccc(C)cc21.CCCc1cccc2ccc(C)cc12.I.[B].
What is the InChIKey of CID 157233374?
The InChIKey is QJRXUBCPHREBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO.C14H16.B.HI/c1-11-6-7-13-4-3-5-14(15(13)10-11)8-9-16-12(2)17;1-3-5-12-6-4-7-13-9-8-11(2)10-14(12)13;;/h5-7,10H,3-4,8-9H2,1-2H3,(H,16,17);4,6-10H,3,5H2,1-2H3;;1H.
What are the key properties of CID 157233374?
CID 157233374 has a molecular weight of 552.33 g/mol, XLogP of 7.19, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157233374 is sourced from PubChem (CID 157233374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).