CID 19050258

C40H56N2O3Si — CID 19050258

IUPAC—
SMILESCCCCC(C)CC(C)CC[Si]Oc1ccccc1-c1cnc(-c2ccc3c(c2)OC(CCCCCCCCCC2CC2)O3)nc1
InChIInChI=1S/C40H56N2O3Si/c1-4-5-15-30(2)26-31(3)24-25-46-45-36-18-14-13-17-35(36)34-28-41-40(42-29-34)33-22-23-37-38(27-33)44-39(43-37)19-12-10-8-6-7-9-11-16-32-20-21-32/h13-14,17-18,22-23,27-32,39H,4-12,15-16,19-21,24-26H2,1-3H3
InChIKeyXUEZNCHBVCMCGG-UHFFFAOYSA-N
MW640.99 g/mol
LogP11.49
Rot. Bonds22

About CID 19050258

CID 19050258 (PubChem CID 19050258) has the molecular formula C40H56N2O3Si and a molecular weight of 640.99 g/mol.

Molecular Properties

Compound NameCID 19050258
PubChem CID19050258
Molecular FormulaC40H56N2O3Si
Molecular Weight640.99 g/mol
Exact Mass640.41
IUPAC Name—
SMILESCCCCC(C)CC(C)CC[Si]Oc1ccccc1-c1cnc(-c2ccc3c(c2)OC(CCCCCCCCCC2CC2)O3)nc1
InChIInChI=1S/C40H56N2O3Si/c1-4-5-15-30(2)26-31(3)24-25-46-45-36-18-14-13-17-35(36)34-28-41-40(42-29-34)33-22-23-37-38(27-33)44-39(43-37)19-12-10-8-6-7-9-11-16-32-20-21-32/h13-14,17-18,22-23,27-32,39H,4-12,15-16,19-21,24-26H2,1-3H3
InChIKeyXUEZNCHBVCMCGG-UHFFFAOYSA-N
XLogP11.49
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.99
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

CID 19050334
CID 19050334
2-(9-cyclopropylnonyl)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine
CID 19050328
CID 19050469
CID 19050469
2-(2-heptyl-1,3-benzodioxol-5-yl)-5-(4-heptylphenyl)pyrimidine
CID 19050398
2-(6-cyclopropylhexoxy)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine
CID 19050316
CID 19050285
CID 19050285
CID 19050471
CID 19050471
5-[(4S)-4-methylhexyl]-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine
CID 54137469
(4-heptylcyclohexyl) 2-fluoro-4-(5-heptylpyrimidin-2-yl)benzoate
CID 21246978
(4-heptylcyclohexyl) 2-fluoro-4-(5-nonylpyrimidin-2-yl)benzoate
CID 21247098
(4-pentylcyclohexyl) 2-fluoro-4-(5-octylpyrimidin-2-yl)benzoate
CID 21247084
[2-(5-decylpyrimidin-2-yl)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 19871767

Frequently Asked Questions

What is the IUPAC name of CID 19050258?
The IUPAC name of CID 19050258 (CID 19050258) is not available.
What is the SMILES notation for CID 19050258?
The canonical SMILES for CID 19050258 is CCCCC(C)CC(C)CC[Si]Oc1ccccc1-c1cnc(-c2ccc3c(c2)OC(CCCCCCCCCC2CC2)O3)nc1.
What is the InChIKey of CID 19050258?
The InChIKey is XUEZNCHBVCMCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N2O3Si/c1-4-5-15-30(2)26-31(3)24-25-46-45-36-18-14-13-17-35(36)34-28-41-40(42-29-34)33-22-23-37-38(27-33)44-39(43-37)19-12-10-8-6-7-9-11-16-32-20-21-32/h13-14,17-18,22-23,27-32,39H,4-12,15-16,19-21,24-26H2,1-3H3.
What are the key properties of CID 19050258?
CID 19050258 has a molecular weight of 640.99 g/mol, XLogP of 11.49, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 19050258 is sourced from PubChem (CID 19050258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).