CID 157248480

C34H34B2Br4N12O4Si — CID 157248480

IUPAC—
SMILESBrc1cnc2[nH]ccc2n1.C.C[Si](C)(C)CCOCn1cc(C=O)c2nc(Br)cnc21.O=Cc1c[nH]c2ncc(Br)nc12.O=Cc1c[nH]c2ncc(Br)nc12.[B].[B]
InChIInChI=1S/C13H18BrN3O2Si.2C7H4BrN3O.C6H4BrN3.CH4.2B/c1-20(2,3)5-4-19-9-17-7-10(8-18)12-13(17)15-6-11(14)16-12;2*8-5-2-10-7-6(11-5)4(3-12)1-9-7;7-5-3-9-6-4(10-5)1-2-8-6;;;/h6-8H,4-5,9H2,1-3H3;2*1-3H,(H,9,10);1-3H,(H,8,9);1H4;;
InChIKeyVSKJFEASNUTRBQ-UHFFFAOYSA-N
MW1044.05 g/mol
LogP7.98
Rot. Bonds8

About CID 157248480

CID 157248480 (PubChem CID 157248480) has the molecular formula C34H34B2Br4N12O4Si and a molecular weight of 1044.05 g/mol.

Molecular Properties

Compound NameCID 157248480
PubChem CID157248480
Molecular FormulaC34H34B2Br4N12O4Si
Molecular Weight1044.05 g/mol
Exact Mass1039.95
IUPAC Name—
SMILESBrc1cnc2[nH]ccc2n1.C.C[Si](C)(C)CCOCn1cc(C=O)c2nc(Br)cnc21.O=Cc1c[nH]c2ncc(Br)nc12.O=Cc1c[nH]c2ncc(Br)nc12.[B].[B]
InChIInChI=1S/C13H18BrN3O2Si.2C7H4BrN3O.C6H4BrN3.CH4.2B/c1-20(2,3)5-4-19-9-17-7-10(8-18)12-13(17)15-6-11(14)16-12;2*8-5-2-10-7-6(11-5)4(3-12)1-9-7;7-5-3-9-6-4(10-5)1-2-8-6;;;/h6-8H,4-5,9H2,1-3H3;2*1-3H,(H,9,10);1-3H,(H,8,9);1H4;;
InChIKeyVSKJFEASNUTRBQ-UHFFFAOYSA-N
XLogP7.98
TPSA215.86 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.05
LogP ≤ 57.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157248480?
The IUPAC name of CID 157248480 (CID 157248480) is not available.
What is the SMILES notation for CID 157248480?
The canonical SMILES for CID 157248480 is Brc1cnc2[nH]ccc2n1.C.C[Si](C)(C)CCOCn1cc(C=O)c2nc(Br)cnc21.O=Cc1c[nH]c2ncc(Br)nc12.O=Cc1c[nH]c2ncc(Br)nc12.[B].[B].
What is the InChIKey of CID 157248480?
The InChIKey is VSKJFEASNUTRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2Si.2C7H4BrN3O.C6H4BrN3.CH4.2B/c1-20(2,3)5-4-19-9-17-7-10(8-18)12-13(17)15-6-11(14)16-12;2*8-5-2-10-7-6(11-5)4(3-12)1-9-7;7-5-3-9-6-4(10-5)1-2-8-6;;;/h6-8H,4-5,9H2,1-3H3;2*1-3H,(H,9,10);1-3H,(H,8,9);1H4;;.
What are the key properties of CID 157248480?
CID 157248480 has a molecular weight of 1044.05 g/mol, XLogP of 7.98, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157248480 is sourced from PubChem (CID 157248480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).