CID 167588450

C24H36BN6O2Si — CID 167588450

IUPAC—
SMILESCN([B]C=O)C1CCN(c2ccnc3[nH]cc(-c4cncnc4)c23)CC1.COCC[Si](C)(C)C
InChIInChI=1S/C18H20BN6O.C6H16OSi/c1-24(19-11-26)14-3-6-25(7-4-14)16-2-5-22-18-17(16)15(10-23-18)13-8-20-12-21-9-13;1-7-5-6-8(2,3)4/h2,5,8-12,14H,3-4,6-7H2,1H3,(H,22,23);5-6H2,1-4H3
InChIKeyQWCVRQRAVNNJAS-UHFFFAOYSA-N
MW479.49 g/mol
LogP3.70
Rot. Bonds8

About CID 167588450

CID 167588450 (PubChem CID 167588450) has the molecular formula C24H36BN6O2Si and a molecular weight of 479.49 g/mol.

Molecular Properties

Compound NameCID 167588450
PubChem CID167588450
Molecular FormulaC24H36BN6O2Si
Molecular Weight479.49 g/mol
Exact Mass479.28
IUPAC Name—
SMILESCN([B]C=O)C1CCN(c2ccnc3[nH]cc(-c4cncnc4)c23)CC1.COCC[Si](C)(C)C
InChIInChI=1S/C18H20BN6O.C6H16OSi/c1-24(19-11-26)14-3-6-25(7-4-14)16-2-5-22-18-17(16)15(10-23-18)13-8-20-12-21-9-13;1-7-5-6-8(2,3)4/h2,5,8-12,14H,3-4,6-7H2,1H3,(H,22,23);5-6H2,1-4H3
InChIKeyQWCVRQRAVNNJAS-UHFFFAOYSA-N
XLogP3.70
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167588450?
The IUPAC name of CID 167588450 (CID 167588450) is not available.
What is the SMILES notation for CID 167588450?
The canonical SMILES for CID 167588450 is CN([B]C=O)C1CCN(c2ccnc3[nH]cc(-c4cncnc4)c23)CC1.COCC[Si](C)(C)C.
What is the InChIKey of CID 167588450?
The InChIKey is QWCVRQRAVNNJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BN6O.C6H16OSi/c1-24(19-11-26)14-3-6-25(7-4-14)16-2-5-22-18-17(16)15(10-23-18)13-8-20-12-21-9-13;1-7-5-6-8(2,3)4/h2,5,8-12,14H,3-4,6-7H2,1H3,(H,22,23);5-6H2,1-4H3.
What are the key properties of CID 167588450?
CID 167588450 has a molecular weight of 479.49 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167588450 is sourced from PubChem (CID 167588450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).