CID 22412707

C33H53N3OSi — CID 22412707

IUPAC—
SMILESCCCCCC(C)CCC(C)CCCC[Si]c1ncccc1-c1cnc(OCCCCCCC2CC2)cn1
InChIInChI=1S/C33H53N3OSi/c1-4-5-8-14-27(2)18-19-28(3)15-10-12-24-38-33-30(17-13-22-34-33)31-25-36-32(26-35-31)37-23-11-7-6-9-16-29-20-21-29/h13,17,22,25-29H,4-12,14-16,18-21,23-24H2,1-3H3
InChIKeyWKXXPDHJQOKCLD-UHFFFAOYSA-N
MW535.89 g/mol
LogP8.83
Rot. Bonds22

About CID 22412707

CID 22412707 (PubChem CID 22412707) has the molecular formula C33H53N3OSi and a molecular weight of 535.89 g/mol.

Molecular Properties

Compound NameCID 22412707
PubChem CID22412707
Molecular FormulaC33H53N3OSi
Molecular Weight535.89 g/mol
Exact Mass535.40
IUPAC Name—
SMILESCCCCCC(C)CCC(C)CCCC[Si]c1ncccc1-c1cnc(OCCCCCCC2CC2)cn1
InChIInChI=1S/C33H53N3OSi/c1-4-5-8-14-27(2)18-19-28(3)15-10-12-24-38-33-30(17-13-22-34-33)31-25-36-32(26-35-31)37-23-11-7-6-9-16-29-20-21-29/h13,17,22,25-29H,4-12,14-16,18-21,23-24H2,1-3H3
InChIKeyWKXXPDHJQOKCLD-UHFFFAOYSA-N
XLogP8.83
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.89
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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CID 22412862
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CID 22412948
CID 22412651
CID 22412651
2-(2-fluoro-4-heptoxyphenyl)-5-(4-nonylcyclohexyl)pyridine
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CID 19050285
CID 19050285
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
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3-[2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine
CID 139779043
2-(2-fluoro-4-methoxyphenyl)-5-(4-heptylcyclohexyl)pyridine
CID 19101303
2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-hexoxypyridine
CID 18609110
2-[4-(11-cyclopropylundecoxy)phenyl]-5-octylpyridine
CID 14474661
5-[2-(4-hexylcyclohexyl)ethyl]-2-(4-pentoxyphenyl)pyridine
CID 18609207

Frequently Asked Questions

What is the IUPAC name of CID 22412707?
The IUPAC name of CID 22412707 (CID 22412707) is not available.
What is the SMILES notation for CID 22412707?
The canonical SMILES for CID 22412707 is CCCCCC(C)CCC(C)CCCC[Si]c1ncccc1-c1cnc(OCCCCCCC2CC2)cn1.
What is the InChIKey of CID 22412707?
The InChIKey is WKXXPDHJQOKCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53N3OSi/c1-4-5-8-14-27(2)18-19-28(3)15-10-12-24-38-33-30(17-13-22-34-33)31-25-36-32(26-35-31)37-23-11-7-6-9-16-29-20-21-29/h13,17,22,25-29H,4-12,14-16,18-21,23-24H2,1-3H3.
What are the key properties of CID 22412707?
CID 22412707 has a molecular weight of 535.89 g/mol, XLogP of 8.83, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22412707 is sourced from PubChem (CID 22412707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).