CID 160653959

C46H40BCl5N8O6P+ — CID 160653959

IUPAC—
SMILESClC(Cl)Cl.N#CC(=C1CCNCC1)c1ccccc1.O=C(O)C(=O)c1c[nH]c2c(Cl)ccnc12.[B][P+](C)=O.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(Cl)ccnc23)CC1)c1ccccc1
InChIInChI=1S/C22H17ClN4O2.C13H14N2.C9H5ClN2O3.CH3BOP.CHCl3/c1-24-18(14-5-3-2-4-6-14)15-8-11-27(12-9-15)22(29)21(28)16-13-26-20-17(23)7-10-25-19(16)20;14-10-13(11-4-2-1-3-5-11)12-6-8-15-9-7-12;10-5-1-2-11-6-4(3-12-7(5)6)8(13)9(14)15;1-4(2)3;2-1(3)4/h2-7,10,13,26H,8-9,11-12H2;1-5,15H,6-9H2;1-3,12H,(H,14,15);1H3;1H/q;;;+1;
InChIKeyYQPRTEQBMOCQFS-UHFFFAOYSA-N
MW1019.93 g/mol
LogP10.70
Rot. Bonds6

About CID 160653959

CID 160653959 (PubChem CID 160653959) has the molecular formula C46H40BCl5N8O6P+ and a molecular weight of 1019.93 g/mol.

Molecular Properties

Compound NameCID 160653959
PubChem CID160653959
Molecular FormulaC46H40BCl5N8O6P+
Molecular Weight1019.93 g/mol
Exact Mass1017.13
IUPAC Name—
SMILESClC(Cl)Cl.N#CC(=C1CCNCC1)c1ccccc1.O=C(O)C(=O)c1c[nH]c2c(Cl)ccnc12.[B][P+](C)=O.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(Cl)ccnc23)CC1)c1ccccc1
InChIInChI=1S/C22H17ClN4O2.C13H14N2.C9H5ClN2O3.CH3BOP.CHCl3/c1-24-18(14-5-3-2-4-6-14)15-8-11-27(12-9-15)22(29)21(28)16-13-26-20-17(23)7-10-25-19(16)20;14-10-13(11-4-2-1-3-5-11)12-6-8-15-9-7-12;10-5-1-2-11-6-4(3-12-7(5)6)8(13)9(14)15;1-4(2)3;2-1(3)4/h2-7,10,13,26H,8-9,11-12H2;1-5,15H,6-9H2;1-3,12H,(H,14,15);1H3;1H/q;;;+1;
InChIKeyYQPRTEQBMOCQFS-UHFFFAOYSA-N
XLogP10.70
TPSA206.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.93
LogP ≤ 510.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile
CID 5279908
2-[1-[2-oxo-2-(7-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]piperidin-4-ylidene]-2-phenylacetonitrile
CID 5279909
1-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-piperazin-1-ylethane-1,2-dione
CID 141071356
CID 167407516
CID 167407516
potassium;1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;2-(7-chloro-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate;phenyl(piperazin-1-yl)methanone
CID 158838679
1-(4-benzoylpiperazin-1-yl)-2-[7-(6-methoxy-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280254
2-[1-[3-[7-(2-aminopyrimidin-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-3-oxoprop-1-en-2-yl]piperidin-4-ylidene]-2-phenylacetonitrile
CID 142894806
2-[2-amino-2-[[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]iminomethylimino]ethoxy]-N-(4-hydroxy-2-methylbutan-2-yl)acetamide
CID 167118834
1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 59693927
1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
CID 59729291
3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde
CID 161289357
4-[[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]benzonitrile
CID 5279868

Frequently Asked Questions

What is the IUPAC name of CID 160653959?
The IUPAC name of CID 160653959 (CID 160653959) is not available.
What is the SMILES notation for CID 160653959?
The canonical SMILES for CID 160653959 is ClC(Cl)Cl.N#CC(=C1CCNCC1)c1ccccc1.O=C(O)C(=O)c1c[nH]c2c(Cl)ccnc12.[B][P+](C)=O.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(Cl)ccnc23)CC1)c1ccccc1.
What is the InChIKey of CID 160653959?
The InChIKey is YQPRTEQBMOCQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O2.C13H14N2.C9H5ClN2O3.CH3BOP.CHCl3/c1-24-18(14-5-3-2-4-6-14)15-8-11-27(12-9-15)22(29)21(28)16-13-26-20-17(23)7-10-25-19(16)20;14-10-13(11-4-2-1-3-5-11)12-6-8-15-9-7-12;10-5-1-2-11-6-4(3-12-7(5)6)8(13)9(14)15;1-4(2)3;2-1(3)4/h2-7,10,13,26H,8-9,11-12H2;1-5,15H,6-9H2;1-3,12H,(H,14,15);1H3;1H/q;;;+1;.
What are the key properties of CID 160653959?
CID 160653959 has a molecular weight of 1019.93 g/mol, XLogP of 10.70, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160653959 is sourced from PubChem (CID 160653959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).