CID 176659007

C38H36F6N4OPbW- — CID 176659007

IUPAC—
SMILESC1=Nc2c(ccc3cccnc23)CC1.Cc1ccc(C)[n-]1.Cc1cccc([Pb](C)C/C=C/OC(c2ccccc2)(C(F)(F)F)C(F)(F)F)c1N=[W]
InChIInChI=1S/C12H9F6O.C12H10N2.C7H6N.C6H8N.CH3.Pb.W/c1-2-8-19-10(11(13,14)15,12(16,17)18)9-6-4-3-5-7-9;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-6-4-2-3-5-7(6)8;1-5-3-4-6(2)7-5;;;/h2-8H,1H2;1,3,5-8H,2,4H2;2-4H,1H3;3-4H,1-2H3;1H3;;/q;;;-1;;;/b8-2+;;;;;;
InChIKeyMKHQFYNUTRPDQI-WSCDHDPESA-N
MW1069.76 g/mol
LogP10.38
Rot. Bonds7

About CID 176659007

CID 176659007 (PubChem CID 176659007) has the molecular formula C38H36F6N4OPbW- and a molecular weight of 1069.76 g/mol.

Molecular Properties

Compound NameCID 176659007
PubChem CID176659007
Molecular FormulaC38H36F6N4OPbW-
Molecular Weight1069.76 g/mol
Exact Mass1070.21
IUPAC Name—
SMILESC1=Nc2c(ccc3cccnc23)CC1.Cc1ccc(C)[n-]1.Cc1cccc([Pb](C)C/C=C/OC(c2ccccc2)(C(F)(F)F)C(F)(F)F)c1N=[W]
InChIInChI=1S/C12H9F6O.C12H10N2.C7H6N.C6H8N.CH3.Pb.W/c1-2-8-19-10(11(13,14)15,12(16,17)18)9-6-4-3-5-7-9;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-6-4-2-3-5-7(6)8;1-5-3-4-6(2)7-5;;;/h2-8H,1H2;1,3,5-8H,2,4H2;2-4H,1H3;3-4H,1-2H3;1H3;;/q;;;-1;;;/b8-2+;;;;;;
InChIKeyMKHQFYNUTRPDQI-WSCDHDPESA-N
XLogP10.38
TPSA60.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.76
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-N-(3,4-dihydroquinolin-8-yl)-6-N-hydroxy-1-phenyl-1-N-quinolin-8-ylhexane-1,1,6-tricarboxamide
CID 58624315
(2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;ethane;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;[(2Z)-penta-2,4-dien-2-yl]azanide;1,10-phenanthroline
CID 176659009
benzo[h]quinoline;naphthalene
CID 175017782
7-methyl-8-nitrosoquinoline
CID 88866337
1-ethoxy-2-(quinolin-8-ylmethylamino)ethanol
CID 169240625
8-[2-methyl-4-(trifluoromethyl)phenyl]quinoline
CID 126516375
quinolin-8-yl N-(2,4-dimethylphenyl)carbamate
CID 3307290
[(1S)-2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 2-quinolin-8-ylacetate
CID 97073663
2-methoxy-1-phenyl-1-quinolin-7-ylethanol
CID 103465513
bis(1,10-phenanthroline);ruthenium
CID 15001085
ethyl 2-oxo-2-(2-quinolin-8-ylhydrazinyl)acetate
CID 5202354
CID 87856781
CID 87856781

Frequently Asked Questions

What is the IUPAC name of CID 176659007?
The IUPAC name of CID 176659007 (CID 176659007) is not available.
What is the SMILES notation for CID 176659007?
The canonical SMILES for CID 176659007 is C1=Nc2c(ccc3cccnc23)CC1.Cc1ccc(C)[n-]1.Cc1cccc([Pb](C)C/C=C/OC(c2ccccc2)(C(F)(F)F)C(F)(F)F)c1N=[W].
What is the InChIKey of CID 176659007?
The InChIKey is MKHQFYNUTRPDQI-WSCDHDPESA-N. The full InChI is InChI=1S/C12H9F6O.C12H10N2.C7H6N.C6H8N.CH3.Pb.W/c1-2-8-19-10(11(13,14)15,12(16,17)18)9-6-4-3-5-7-9;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-6-4-2-3-5-7(6)8;1-5-3-4-6(2)7-5;;;/h2-8H,1H2;1,3,5-8H,2,4H2;2-4H,1H3;3-4H,1-2H3;1H3;;/q;;;-1;;;/b8-2+;;;;;;.
What are the key properties of CID 176659007?
CID 176659007 has a molecular weight of 1069.76 g/mol, XLogP of 10.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176659007 is sourced from PubChem (CID 176659007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).