CID 159495878

C44H59BBr2IN8O6Si2 — CID 159495878

IUPAC—
SMILESC[Si](C)(C)CCOCn1nc(-c2ccnc(N3CCOCC3)c2)c2cc(Br)ccc21.C[Si](C)(C)CCOCn1nc(I)c2cc(Br)ccc21.O[B]Oc1ccnc(N2CCOCC2)c1
InChIInChI=1S/C22H29BrN4O2Si.C13H18BrIN2OSi.C9H12BN2O3/c1-30(2,3)13-12-29-16-27-20-5-4-18(23)15-19(20)22(25-27)17-6-7-24-21(14-17)26-8-10-28-11-9-26;1-19(2,3)7-6-18-9-17-12-5-4-10(14)8-11(12)13(15)16-17;13-10-15-8-1-2-11-9(7-8)12-3-5-14-6-4-12/h4-7,14-15H,8-13,16H2,1-3H3;4-5,8H,6-7,9H2,1-3H3;1-2,7,13H,3-6H2
InChIKeyNBEHBKDAWFEVIL-UHFFFAOYSA-N
MW1149.70 g/mol
LogP9.55
Rot. Bonds15

About CID 159495878

CID 159495878 (PubChem CID 159495878) has the molecular formula C44H59BBr2IN8O6Si2 and a molecular weight of 1149.70 g/mol.

Molecular Properties

Compound NameCID 159495878
PubChem CID159495878
Molecular FormulaC44H59BBr2IN8O6Si2
Molecular Weight1149.70 g/mol
Exact Mass1147.16
IUPAC Name—
SMILESC[Si](C)(C)CCOCn1nc(-c2ccnc(N3CCOCC3)c2)c2cc(Br)ccc21.C[Si](C)(C)CCOCn1nc(I)c2cc(Br)ccc21.O[B]Oc1ccnc(N2CCOCC2)c1
InChIInChI=1S/C22H29BrN4O2Si.C13H18BrIN2OSi.C9H12BN2O3/c1-30(2,3)13-12-29-16-27-20-5-4-18(23)15-19(20)22(25-27)17-6-7-24-21(14-17)26-8-10-28-11-9-26;1-19(2,3)7-6-18-9-17-12-5-4-10(14)8-11(12)13(15)16-17;13-10-15-8-1-2-11-9(7-8)12-3-5-14-6-4-12/h4-7,14-15H,8-13,16H2,1-3H3;4-5,8H,6-7,9H2,1-3H3;1-2,7,13H,3-6H2
InChIKeyNBEHBKDAWFEVIL-UHFFFAOYSA-N
XLogP9.55
TPSA134.28 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.70
LogP ≤ 59.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159495878?
The IUPAC name of CID 159495878 (CID 159495878) is not available.
What is the SMILES notation for CID 159495878?
The canonical SMILES for CID 159495878 is C[Si](C)(C)CCOCn1nc(-c2ccnc(N3CCOCC3)c2)c2cc(Br)ccc21.C[Si](C)(C)CCOCn1nc(I)c2cc(Br)ccc21.O[B]Oc1ccnc(N2CCOCC2)c1.
What is the InChIKey of CID 159495878?
The InChIKey is NBEHBKDAWFEVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN4O2Si.C13H18BrIN2OSi.C9H12BN2O3/c1-30(2,3)13-12-29-16-27-20-5-4-18(23)15-19(20)22(25-27)17-6-7-24-21(14-17)26-8-10-28-11-9-26;1-19(2,3)7-6-18-9-17-12-5-4-10(14)8-11(12)13(15)16-17;13-10-15-8-1-2-11-9(7-8)12-3-5-14-6-4-12/h4-7,14-15H,8-13,16H2,1-3H3;4-5,8H,6-7,9H2,1-3H3;1-2,7,13H,3-6H2.
What are the key properties of CID 159495878?
CID 159495878 has a molecular weight of 1149.70 g/mol, XLogP of 9.55, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159495878 is sourced from PubChem (CID 159495878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).