CID 158664840

C65H57BrF8N12O4Si — CID 158664840

IUPAC—
SMILES[2H]C([2H])(Oc1ccc(C#C[Si](C)(C)C)cc1)c1ccc([N+]#[C-])cc1.[2H][2H].[2H][2H].[2H][2H].[2H]c1nnnn1CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1.[2H]c1nnnn1CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(OC([2H])([2H])c3ccc(C#N)cc3)cc2)cn1.[H][2H]
InChIInChI=1S/C31H20F4N6O2.C19H19NOSi.C15H10BrF4N5O.4H2/c32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24;1-20-18-9-5-17(6-10-18)15-21-19-11-7-16(8-12-19)13-14-22(2,3)4;16-9-1-4-13(21-6-9)15(19,20)14(26,7-25-8-22-23-24-25)11-3-2-10(17)5-12(11)18;;;;/h2-3,5-15,17,20,42H,18-19H2;5-12H,15H2,2-4H3;1-6,8,26H,7H2;4*1H/i18D2,20D;15D2;8D;3*1+1D;1+1
InChIKeyIDFHMPHSBHSPKY-PPBRGRETSA-N
MW1343.30 g/mol
LogP13.69
Rot. Bonds16

About CID 158664840

CID 158664840 (PubChem CID 158664840) has the molecular formula C65H57BrF8N12O4Si and a molecular weight of 1343.30 g/mol.

Molecular Properties

Compound NameCID 158664840
PubChem CID158664840
Molecular FormulaC65H57BrF8N12O4Si
Molecular Weight1343.30 g/mol
Exact Mass1341.43
IUPAC Name—
SMILES[2H]C([2H])(Oc1ccc(C#C[Si](C)(C)C)cc1)c1ccc([N+]#[C-])cc1.[2H][2H].[2H][2H].[2H][2H].[2H]c1nnnn1CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1.[2H]c1nnnn1CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(OC([2H])([2H])c3ccc(C#N)cc3)cc2)cn1.[H][2H]
InChIInChI=1S/C31H20F4N6O2.C19H19NOSi.C15H10BrF4N5O.4H2/c32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24;1-20-18-9-5-17(6-10-18)15-21-19-11-7-16(8-12-19)13-14-22(2,3)4;16-9-1-4-13(21-6-9)15(19,20)14(26,7-25-8-22-23-24-25)11-3-2-10(17)5-12(11)18;;;;/h2-3,5-15,17,20,42H,18-19H2;5-12H,15H2,2-4H3;1-6,8,26H,7H2;4*1H/i18D2,20D;15D2;8D;3*1+1D;1+1
InChIKeyIDFHMPHSBHSPKY-PPBRGRETSA-N
XLogP13.69
TPSA200.05 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001343.30
LogP ≤ 513.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;4-[[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]methyl]benzonitrile;methane
CID 160975273
2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
CID 86567844
4-[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]butanenitrile
CID 161152008
1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl-methylamino]-2-methylpropan-2-ol
CID 86567944
2-(2,4-difluorophenyl)-1-[5-[2-[4-[[4-[1-(dimethylamino)-2-hydroxyethyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 86567963
1-[5-[2-[4-[[4-[(3-chloropyrazol-1-yl)methyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 86567905
(2E)-2-[(E)-3-[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]-2-methylprop-1-enyl]-4-fluoropenta-2,4-dienenitrile
CID 135245756
4-[[4-[2-[6-[2-(2,5-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile
CID 71621654
[1-[5-[2-[4-[(4-cyanophenyl)methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-yl] dihydrogen phosphate
CID 71621339
2-(2,4-difluorophenyl)-1-[5-[2-(2,6-difluorophenyl)ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71622627
4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-yn-2-ol
CID 71621943
4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]pyridine-2-carbonitrile
CID 71138909

Frequently Asked Questions

What is the IUPAC name of CID 158664840?
The IUPAC name of CID 158664840 (CID 158664840) is not available.
What is the SMILES notation for CID 158664840?
The canonical SMILES for CID 158664840 is [2H]C([2H])(Oc1ccc(C#C[Si](C)(C)C)cc1)c1ccc([N+]#[C-])cc1.[2H][2H].[2H][2H].[2H][2H].[2H]c1nnnn1CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1.[2H]c1nnnn1CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(OC([2H])([2H])c3ccc(C#N)cc3)cc2)cn1.[H][2H].
What is the InChIKey of CID 158664840?
The InChIKey is IDFHMPHSBHSPKY-PPBRGRETSA-N. The full InChI is InChI=1S/C31H20F4N6O2.C19H19NOSi.C15H10BrF4N5O.4H2/c32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24;1-20-18-9-5-17(6-10-18)15-21-19-11-7-16(8-12-19)13-14-22(2,3)4;16-9-1-4-13(21-6-9)15(19,20)14(26,7-25-8-22-23-24-25)11-3-2-10(17)5-12(11)18;;;;/h2-3,5-15,17,20,42H,18-19H2;5-12H,15H2,2-4H3;1-6,8,26H,7H2;4*1H/i18D2,20D;15D2;8D;3*1+1D;1+1.
What are the key properties of CID 158664840?
CID 158664840 has a molecular weight of 1343.30 g/mol, XLogP of 13.69, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158664840 is sourced from PubChem (CID 158664840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).