CID 158406755

C46H45BCl3F2N8O6 — CID 158406755

IUPAC—
SMILESC.C.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(-c3ccccc3F)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.O[B]Oc1ccccc1F
InChIInChI=1S/C22H18ClFN4O2.C16H14Cl2N4O2.C6H5BFO2.2CH4/c1-11(2)17-19(12(3)8-9-25-17)28-20-14(21(29)27-22(28)30)10-15(23)18(26-20)13-6-4-5-7-16(13)24;1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(17)13(18)20-14;8-5-3-1-2-4-6(5)10-7-9;;/h4-11H,1-3H3,(H,27,29,30);4-7H,1-3H3,(H,21,23,24);1-4,9H;2*1H4
InChIKeyHKJMVLRKSHQBIB-UHFFFAOYSA-N
MW961.08 g/mol
LogP9.57
Rot. Bonds7

About CID 158406755

CID 158406755 (PubChem CID 158406755) has the molecular formula C46H45BCl3F2N8O6 and a molecular weight of 961.08 g/mol.

Molecular Properties

Compound NameCID 158406755
PubChem CID158406755
Molecular FormulaC46H45BCl3F2N8O6
Molecular Weight961.08 g/mol
Exact Mass959.26
IUPAC Name—
SMILESC.C.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(-c3ccccc3F)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.O[B]Oc1ccccc1F
InChIInChI=1S/C22H18ClFN4O2.C16H14Cl2N4O2.C6H5BFO2.2CH4/c1-11(2)17-19(12(3)8-9-25-17)28-20-14(21(29)27-22(28)30)10-15(23)18(26-20)13-6-4-5-7-16(13)24;1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(17)13(18)20-14;8-5-3-1-2-4-6(5)10-7-9;;/h4-11H,1-3H3,(H,27,29,30);4-7H,1-3H3,(H,21,23,24);1-4,9H;2*1H4
InChIKeyHKJMVLRKSHQBIB-UHFFFAOYSA-N
XLogP9.57
TPSA190.74 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.08
LogP ≤ 59.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158406755?
The IUPAC name of CID 158406755 (CID 158406755) is not available.
What is the SMILES notation for CID 158406755?
The canonical SMILES for CID 158406755 is C.C.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(-c3ccccc3F)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.O[B]Oc1ccccc1F.
What is the InChIKey of CID 158406755?
The InChIKey is HKJMVLRKSHQBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O2.C16H14Cl2N4O2.C6H5BFO2.2CH4/c1-11(2)17-19(12(3)8-9-25-17)28-20-14(21(29)27-22(28)30)10-15(23)18(26-20)13-6-4-5-7-16(13)24;1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(17)13(18)20-14;8-5-3-1-2-4-6(5)10-7-9;;/h4-11H,1-3H3,(H,27,29,30);4-7H,1-3H3,(H,21,23,24);1-4,9H;2*1H4.
What are the key properties of CID 158406755?
CID 158406755 has a molecular weight of 961.08 g/mol, XLogP of 9.57, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158406755 is sourced from PubChem (CID 158406755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).