CID 160574681

C39H39BN2OSi — CID 160574681

IUPAC—
SMILESCCCCOc1cccc([SiH2]C(c2ccccc2)(c2ccccc2)n2ccnc2)c1.[B]C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28N2OSi.C13H11B/c1-2-3-19-29-24-15-10-16-25(20-24)30-26(28-18-17-27-21-28,22-11-6-4-7-12-22)23-13-8-5-9-14-23;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h4-18,20-21H,2-3,19,30H2,1H3;1-10,13H
InChIKeySRVQTKFWWAMBFY-UHFFFAOYSA-N
MW590.65 g/mol
LogP7.25
Rot. Bonds11

About CID 160574681

CID 160574681 (PubChem CID 160574681) has the molecular formula C39H39BN2OSi and a molecular weight of 590.65 g/mol.

Molecular Properties

Compound NameCID 160574681
PubChem CID160574681
Molecular FormulaC39H39BN2OSi
Molecular Weight590.65 g/mol
Exact Mass590.29
IUPAC Name—
SMILESCCCCOc1cccc([SiH2]C(c2ccccc2)(c2ccccc2)n2ccnc2)c1.[B]C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28N2OSi.C13H11B/c1-2-3-19-29-24-15-10-16-25(20-24)30-26(28-18-17-27-21-28,22-11-6-4-7-12-22)23-13-8-5-9-14-23;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h4-18,20-21H,2-3,19,30H2,1H3;1-10,13H
InChIKeySRVQTKFWWAMBFY-UHFFFAOYSA-N
XLogP7.25
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.65
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl(diphenyl)borane;[imidazol-1-yl(diphenyl)methyl]-(3-propoxyphenyl)silane
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CID 159427605
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CID 158866073
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[imidazol-1-yl(diphenyl)methyl]-(3-pentylphenyl)silane;triphenylborane
CID 159151143
[imidazol-1-yl-bis(4-methoxyphenyl)methyl]-phenylsilane
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CID 161272912
CID 161272912
CID 67903950
CID 67903950
hex-2-en-2-yl-[imidazol-1-yl(diphenyl)methyl]silane
CID 158066396
(1S)-1-(3-butoxyphenyl)ethanol
CID 78933868
hex-4-en-2-yl-[imidazol-1-yl(diphenyl)methyl]silane
CID 158037076

Frequently Asked Questions

What is the IUPAC name of CID 160574681?
The IUPAC name of CID 160574681 (CID 160574681) is not available.
What is the SMILES notation for CID 160574681?
The canonical SMILES for CID 160574681 is CCCCOc1cccc([SiH2]C(c2ccccc2)(c2ccccc2)n2ccnc2)c1.[B]C(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 160574681?
The InChIKey is SRVQTKFWWAMBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2OSi.C13H11B/c1-2-3-19-29-24-15-10-16-25(20-24)30-26(28-18-17-27-21-28,22-11-6-4-7-12-22)23-13-8-5-9-14-23;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h4-18,20-21H,2-3,19,30H2,1H3;1-10,13H.
What are the key properties of CID 160574681?
CID 160574681 has a molecular weight of 590.65 g/mol, XLogP of 7.25, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160574681 is sourced from PubChem (CID 160574681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).