CID 19050469

C39H43F13N2O2Si — CID 19050469

IUPAC—
SMILESCCCCCC(C)CCCCC(C)CC[Si]c1ccccc1-c1cnc(-c2ccc3c(c2)OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O3)nc1
InChIInChI=1S/C39H43F13N2O2Si/c1-4-5-6-11-24(2)12-7-8-13-25(3)18-19-57-31-15-10-9-14-28(31)27-22-53-33(54-23-27)26-16-17-29-30(20-26)56-32(55-29)21-34(40,41)35(42,43)36(44,45)37(46,47)38(48,49)39(50,51)52/h9-10,14-17,20,22-25,32H,4-8,11-13,18-19,21H2,1-3H3
InChIKeyIBQUWZPJTXHBOJ-UHFFFAOYSA-N
MW846.84 g/mol
LogP12.59
Rot. Bonds21

About CID 19050469

CID 19050469 (PubChem CID 19050469) has the molecular formula C39H43F13N2O2Si and a molecular weight of 846.84 g/mol.

Molecular Properties

Compound NameCID 19050469
PubChem CID19050469
Molecular FormulaC39H43F13N2O2Si
Molecular Weight846.84 g/mol
Exact Mass846.29
IUPAC Name—
SMILESCCCCCC(C)CCCCC(C)CC[Si]c1ccccc1-c1cnc(-c2ccc3c(c2)OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O3)nc1
InChIInChI=1S/C39H43F13N2O2Si/c1-4-5-6-11-24(2)12-7-8-13-25(3)18-19-57-31-15-10-9-14-28(31)27-22-53-33(54-23-27)26-16-17-29-30(20-26)56-32(55-29)21-34(40,41)35(42,43)36(44,45)37(46,47)38(48,49)39(50,51)52/h9-10,14-17,20,22-25,32H,4-8,11-13,18-19,21H2,1-3H3
InChIKeyIBQUWZPJTXHBOJ-UHFFFAOYSA-N
XLogP12.59
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.84
LogP ≤ 512.59
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

CID 19050285
CID 19050285
CID 19050258
CID 19050258
9-methyltetradecan-2-yl-[5-[6-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-3-pyridinyl]-1,3-benzodioxol-2-yl]silane
CID 137327379
CID 19050334
CID 19050334
2-(2-heptyl-1,3-benzodioxol-5-yl)-5-(4-heptylphenyl)pyrimidine
CID 19050398
1,1,1-trifluoroheptan-2-yl 4-[5-(2-hydroxyphenyl)pyrimidin-2-yl]benzoate
CID 139806896
CID 19050471
CID 19050471
5-nonyl-2-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]pyrimidine
CID 15869790
5-[2-(9-cyclopropylnonyl)-1,3-benzodioxol-5-yl]-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)pyridine
CID 19050274
2-(9-cyclopropylnonyl)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine
CID 19050328
5-nonyl-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]pyrimidine
CID 23355742
2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675

Frequently Asked Questions

What is the IUPAC name of CID 19050469?
The IUPAC name of CID 19050469 (CID 19050469) is not available.
What is the SMILES notation for CID 19050469?
The canonical SMILES for CID 19050469 is CCCCCC(C)CCCCC(C)CC[Si]c1ccccc1-c1cnc(-c2ccc3c(c2)OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O3)nc1.
What is the InChIKey of CID 19050469?
The InChIKey is IBQUWZPJTXHBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F13N2O2Si/c1-4-5-6-11-24(2)12-7-8-13-25(3)18-19-57-31-15-10-9-14-28(31)27-22-53-33(54-23-27)26-16-17-29-30(20-26)56-32(55-29)21-34(40,41)35(42,43)36(44,45)37(46,47)38(48,49)39(50,51)52/h9-10,14-17,20,22-25,32H,4-8,11-13,18-19,21H2,1-3H3.
What are the key properties of CID 19050469?
CID 19050469 has a molecular weight of 846.84 g/mol, XLogP of 12.59, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 19050469 is sourced from PubChem (CID 19050469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).