CID 157319493

C38H40B2Br2F3N16O2S — CID 157319493

IUPAC—
SMILESC.C.Nc1ncc(Br)nn1.Nc1nccnn1.[B]=NS.[C-]#[N+]c1ccc(-c2cnc(N)nn2)cc1F.[C-]#[N+]c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.[C-]#[N+]c1ccc(Br)cc1F
InChIInChI=1S/C13H15BFNO2.C10H6FN5.C7H3BrFN.C3H3BrN4.C3H4N4.2CH4.BHNS/c1-12(2)13(3,4)18-14(17-12)9-6-7-11(16-5)10(15)8-9;1-13-8-3-2-6(4-7(8)11)9-5-14-10(12)16-15-9;1-10-7-3-2-5(8)4-6(7)9;4-2-1-6-3(5)8-7-2;4-3-5-1-2-6-7-3;;;1-2-3/h6-8H,1-4H3;2-5H,(H2,12,14,16);2-4H;1H,(H2,5,6,8);1-2H,(H2,4,5,7);2*1H4;3H
InChIKeyJRMFSTJXWQHGSK-UHFFFAOYSA-N
MW1023.34 g/mol
LogP8.75
Rot. Bonds2

About CID 157319493

CID 157319493 (PubChem CID 157319493) has the molecular formula C38H40B2Br2F3N16O2S and a molecular weight of 1023.34 g/mol.

Molecular Properties

Compound NameCID 157319493
PubChem CID157319493
Molecular FormulaC38H40B2Br2F3N16O2S
Molecular Weight1023.34 g/mol
Exact Mass1021.17
IUPAC Name—
SMILESC.C.Nc1ncc(Br)nn1.Nc1nccnn1.[B]=NS.[C-]#[N+]c1ccc(-c2cnc(N)nn2)cc1F.[C-]#[N+]c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.[C-]#[N+]c1ccc(Br)cc1F
InChIInChI=1S/C13H15BFNO2.C10H6FN5.C7H3BrFN.C3H3BrN4.C3H4N4.2CH4.BHNS/c1-12(2)13(3,4)18-14(17-12)9-6-7-11(16-5)10(15)8-9;1-13-8-3-2-6(4-7(8)11)9-5-14-10(12)16-15-9;1-10-7-3-2-5(8)4-6(7)9;4-2-1-6-3(5)8-7-2;4-3-5-1-2-6-7-3;;;1-2-3/h6-8H,1-4H3;2-5H,(H2,12,14,16);2-4H;1H,(H2,5,6,8);1-2H,(H2,4,5,7);2*1H4;3H
InChIKeyJRMFSTJXWQHGSK-UHFFFAOYSA-N
XLogP8.75
TPSA237.97 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.34
LogP ≤ 58.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157319493?
The IUPAC name of CID 157319493 (CID 157319493) is not available.
What is the SMILES notation for CID 157319493?
The canonical SMILES for CID 157319493 is C.C.Nc1ncc(Br)nn1.Nc1nccnn1.[B]=NS.[C-]#[N+]c1ccc(-c2cnc(N)nn2)cc1F.[C-]#[N+]c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.[C-]#[N+]c1ccc(Br)cc1F.
What is the InChIKey of CID 157319493?
The InChIKey is JRMFSTJXWQHGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BFNO2.C10H6FN5.C7H3BrFN.C3H3BrN4.C3H4N4.2CH4.BHNS/c1-12(2)13(3,4)18-14(17-12)9-6-7-11(16-5)10(15)8-9;1-13-8-3-2-6(4-7(8)11)9-5-14-10(12)16-15-9;1-10-7-3-2-5(8)4-6(7)9;4-2-1-6-3(5)8-7-2;4-3-5-1-2-6-7-3;;;1-2-3/h6-8H,1-4H3;2-5H,(H2,12,14,16);2-4H;1H,(H2,5,6,8);1-2H,(H2,4,5,7);2*1H4;3H.
What are the key properties of CID 157319493?
CID 157319493 has a molecular weight of 1023.34 g/mol, XLogP of 8.75, 2 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157319493 is sourced from PubChem (CID 157319493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).