CID 158569702

C35H29BIN6O3 — CID 158569702

IUPAC—
SMILESC.C#C.C#Cc1cnc2cccnn12.CC(=O)c1cccc(C#Cc2cnc3cccnn23)c1.COC(=O)c1cccc(I)c1.[B]
InChIInChI=1S/C16H11N3O.C8H7IO2.C8H5N3.C2H2.CH4.B/c1-12(20)14-5-2-4-13(10-14)7-8-15-11-17-16-6-3-9-18-19(15)16;1-11-8(10)6-3-2-4-7(9)5-6;1-2-7-6-9-8-4-3-5-10-11(7)8;1-2;;/h2-6,9-11H,1H3;2-5H,1H3;1,3-6H;1-2H;1H4;
InChIKeySZHVTLRAUYGMRO-UHFFFAOYSA-N
MW719.37 g/mol
LogP5.62
Rot. Bonds2

About CID 158569702

CID 158569702 (PubChem CID 158569702) has the molecular formula C35H29BIN6O3 and a molecular weight of 719.37 g/mol.

Molecular Properties

Compound NameCID 158569702
PubChem CID158569702
Molecular FormulaC35H29BIN6O3
Molecular Weight719.37 g/mol
Exact Mass719.14
IUPAC Name—
SMILESC.C#C.C#Cc1cnc2cccnn12.CC(=O)c1cccc(C#Cc2cnc3cccnn23)c1.COC(=O)c1cccc(I)c1.[B]
InChIInChI=1S/C16H11N3O.C8H7IO2.C8H5N3.C2H2.CH4.B/c1-12(20)14-5-2-4-13(10-14)7-8-15-11-17-16-6-3-9-18-19(15)16;1-11-8(10)6-3-2-4-7(9)5-6;1-2-7-6-9-8-4-3-5-10-11(7)8;1-2;;/h2-6,9-11H,1H3;2-5H,1H3;1,3-6H;1-2H;1H4;
InChIKeySZHVTLRAUYGMRO-UHFFFAOYSA-N
XLogP5.62
TPSA103.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.37
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzoate
CID 54767418
Methyl 4-[6-(pyridin-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoate
CID 91800785
Methyl 3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 71525521
Methyl 4-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 71525614
Methyl 3-(8-(6-(3-tert-butylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 71526355
Ethyl 6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 71601642
Methyl 3-(2-(imidazo(1,2-b)pyridazin-3-yl)ethynyl)-4-methylbenzoate
CID 68339961
Methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 158735244
CID 159030115
CID 159030115
1-[3-(2-Imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 159101145
1-[3-(2-Imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 159568773
1-[3-(2-Imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 163810762

Frequently Asked Questions

What is the IUPAC name of CID 158569702?
The IUPAC name of CID 158569702 (CID 158569702) is not available.
What is the SMILES notation for CID 158569702?
The canonical SMILES for CID 158569702 is C.C#C.C#Cc1cnc2cccnn12.CC(=O)c1cccc(C#Cc2cnc3cccnn23)c1.COC(=O)c1cccc(I)c1.[B].
What is the InChIKey of CID 158569702?
The InChIKey is SZHVTLRAUYGMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O.C8H7IO2.C8H5N3.C2H2.CH4.B/c1-12(20)14-5-2-4-13(10-14)7-8-15-11-17-16-6-3-9-18-19(15)16;1-11-8(10)6-3-2-4-7(9)5-6;1-2-7-6-9-8-4-3-5-10-11(7)8;1-2;;/h2-6,9-11H,1H3;2-5H,1H3;1,3-6H;1-2H;1H4;.
What are the key properties of CID 158569702?
CID 158569702 has a molecular weight of 719.37 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158569702 is sourced from PubChem (CID 158569702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).