CID 158313848

C42H65B3BrN6O10 — CID 158313848

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]B1OC(C)(C)C(C)(C)O1.CCCCn1c(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cnc2n(C)c1=O.CCCCn1c(=O)c2cc(Br)cnc2n(C)c1=O
InChIInChI=1S/C18H26BN3O4.C12H25B2O4.C12H14BrN3O2/c1-7-8-9-22-15(23)13-10-12(11-20-14(13)21(6)16(22)24)19-25-17(2,3)18(4,5)26-19;1-9(2,15)10(3,4)16-13-14-17-11(5,6)12(7,8)18-14;1-3-4-5-16-11(17)9-6-8(13)7-14-10(9)15(2)12(16)18/h10-11H,7-9H2,1-6H3;15H,1-8H3;6-7H,3-5H2,1-2H3
InChIKeyAIUDSRGAKIBZFQ-UHFFFAOYSA-N
MW926.35 g/mol
LogP4.61
Rot. Bonds11

About CID 158313848

CID 158313848 (PubChem CID 158313848) has the molecular formula C42H65B3BrN6O10 and a molecular weight of 926.35 g/mol.

Molecular Properties

Compound NameCID 158313848
PubChem CID158313848
Molecular FormulaC42H65B3BrN6O10
Molecular Weight926.35 g/mol
Exact Mass925.42
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]B1OC(C)(C)C(C)(C)O1.CCCCn1c(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cnc2n(C)c1=O.CCCCn1c(=O)c2cc(Br)cnc2n(C)c1=O
InChIInChI=1S/C18H26BN3O4.C12H25B2O4.C12H14BrN3O2/c1-7-8-9-22-15(23)13-10-12(11-20-14(13)21(6)16(22)24)19-25-17(2,3)18(4,5)26-19;1-9(2,15)10(3,4)16-13-14-17-11(5,6)12(7,8)18-14;1-3-4-5-16-11(17)9-6-8(13)7-14-10(9)15(2)12(16)18/h10-11H,7-9H2,1-6H3;15H,1-8H3;6-7H,3-5H2,1-2H3
InChIKeyAIUDSRGAKIBZFQ-UHFFFAOYSA-N
XLogP4.61
TPSA180.16 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.35
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

CID 157344839
CID 157344839
CID 157515587
CID 157515587
CID 157608787
CID 157608787
CID 159547756
CID 159547756

Frequently Asked Questions

What is the IUPAC name of CID 158313848?
The IUPAC name of CID 158313848 (CID 158313848) is not available.
What is the SMILES notation for CID 158313848?
The canonical SMILES for CID 158313848 is CC(C)(O)C(C)(C)O[B]B1OC(C)(C)C(C)(C)O1.CCCCn1c(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cnc2n(C)c1=O.CCCCn1c(=O)c2cc(Br)cnc2n(C)c1=O.
What is the InChIKey of CID 158313848?
The InChIKey is AIUDSRGAKIBZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BN3O4.C12H25B2O4.C12H14BrN3O2/c1-7-8-9-22-15(23)13-10-12(11-20-14(13)21(6)16(22)24)19-25-17(2,3)18(4,5)26-19;1-9(2,15)10(3,4)16-13-14-17-11(5,6)12(7,8)18-14;1-3-4-5-16-11(17)9-6-8(13)7-14-10(9)15(2)12(16)18/h10-11H,7-9H2,1-6H3;15H,1-8H3;6-7H,3-5H2,1-2H3.
What are the key properties of CID 158313848?
CID 158313848 has a molecular weight of 926.35 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158313848 is sourced from PubChem (CID 158313848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).