CID 164948418

C59H38B2Br2F7N16O8S — CID 164948418

IUPAC—
SMILESCC1(C)OB(c2cc(-c3ccc(F)nc3)c3c(C#N)cnn3c2)OC1(C)C.N#Cc1cnn2cc(Br)cc(-c3ccc(F)nc3)c12.N#Cc1cnn2cc(Br)cc(OS(=O)(=O)C(F)(F)F)c12.N#Cc1cnn2cc(O)cc(-c3ccc(F)nc3)c12.O[B]Oc1ccc(F)nc1
InChIInChI=1S/C19H18BFN4O2.C13H6BrFN4.C13H7FN4O.C9H3BrF3N3O3S.C5H4BFNO2/c1-18(2)19(3,4)27-20(26-18)14-7-15(12-5-6-16(21)23-9-12)17-13(8-22)10-24-25(17)11-14;14-10-3-11(8-1-2-12(15)17-5-8)13-9(4-16)6-18-19(13)7-10;14-12-2-1-8(5-16-12)11-3-10(19)7-18-13(11)9(4-15)6-17-18;10-6-1-7(19-20(17,18)9(11,12)13)8-5(2-14)3-15-16(8)4-6;7-5-2-1-4(3-8-5)10-6-9/h5-7,9-11H,1-4H3;1-3,5-7H;1-3,5-7,19H;1,3-4H;1-3,9H
InChIKeyBXNJPTNSRZINJD-UHFFFAOYSA-N
MW1445.54 g/mol
LogP10.31
Rot. Bonds8

About CID 164948418

CID 164948418 (PubChem CID 164948418) has the molecular formula C59H38B2Br2F7N16O8S and a molecular weight of 1445.54 g/mol.

Molecular Properties

Compound NameCID 164948418
PubChem CID164948418
Molecular FormulaC59H38B2Br2F7N16O8S
Molecular Weight1445.54 g/mol
Exact Mass1443.12
IUPAC Name—
SMILESCC1(C)OB(c2cc(-c3ccc(F)nc3)c3c(C#N)cnn3c2)OC1(C)C.N#Cc1cnn2cc(Br)cc(-c3ccc(F)nc3)c12.N#Cc1cnn2cc(Br)cc(OS(=O)(=O)C(F)(F)F)c12.N#Cc1cnn2cc(O)cc(-c3ccc(F)nc3)c12.O[B]Oc1ccc(F)nc1
InChIInChI=1S/C19H18BFN4O2.C13H6BrFN4.C13H7FN4O.C9H3BrF3N3O3S.C5H4BFNO2/c1-18(2)19(3,4)27-20(26-18)14-7-15(12-5-6-16(21)23-9-12)17-13(8-22)10-24-25(17)11-14;14-10-3-11(8-1-2-12(15)17-5-8)13-9(4-16)6-18-19(13)7-10;14-12-2-1-8(5-16-12)11-3-10(19)7-18-13(11)9(4-15)6-17-18;10-6-1-7(19-20(17,18)9(11,12)13)8-5(2-14)3-15-16(8)4-6;7-5-2-1-4(3-8-5)10-6-9/h5-7,9-11H,1-4H3;1-3,5-7H;1-3,5-7,19H;1,3-4H;1-3,9H
InChIKeyBXNJPTNSRZINJD-UHFFFAOYSA-N
XLogP10.31
TPSA327.44 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds8
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001445.54
LogP ≤ 510.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 164948418?
The IUPAC name of CID 164948418 (CID 164948418) is not available.
What is the SMILES notation for CID 164948418?
The canonical SMILES for CID 164948418 is CC1(C)OB(c2cc(-c3ccc(F)nc3)c3c(C#N)cnn3c2)OC1(C)C.N#Cc1cnn2cc(Br)cc(-c3ccc(F)nc3)c12.N#Cc1cnn2cc(Br)cc(OS(=O)(=O)C(F)(F)F)c12.N#Cc1cnn2cc(O)cc(-c3ccc(F)nc3)c12.O[B]Oc1ccc(F)nc1.
What is the InChIKey of CID 164948418?
The InChIKey is BXNJPTNSRZINJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BFN4O2.C13H6BrFN4.C13H7FN4O.C9H3BrF3N3O3S.C5H4BFNO2/c1-18(2)19(3,4)27-20(26-18)14-7-15(12-5-6-16(21)23-9-12)17-13(8-22)10-24-25(17)11-14;14-10-3-11(8-1-2-12(15)17-5-8)13-9(4-16)6-18-19(13)7-10;14-12-2-1-8(5-16-12)11-3-10(19)7-18-13(11)9(4-15)6-17-18;10-6-1-7(19-20(17,18)9(11,12)13)8-5(2-14)3-15-16(8)4-6;7-5-2-1-4(3-8-5)10-6-9/h5-7,9-11H,1-4H3;1-3,5-7H;1-3,5-7,19H;1,3-4H;1-3,9H.
What are the key properties of CID 164948418?
CID 164948418 has a molecular weight of 1445.54 g/mol, XLogP of 10.31, 8 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164948418 is sourced from PubChem (CID 164948418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).