CID 159146749

C41H59BN8O4Sn2 — CID 159146749

IUPAC—
SMILESC.C.CCOc1cc(B2OC(C)(C)C(C)(C)O2)c(C)nc1-c1nc2cc(C)cnc2n1C.CCOc1cc(C)c(C)nc1-c1nc2cc(C)cnc2n1C.[SnH].[SnH]
InChIInChI=1S/C22H29BN4O3.C17H20N4O.2CH4.2Sn.2H/c1-9-28-17-11-15(23-29-21(4,5)22(6,7)30-23)14(3)25-18(17)20-26-16-10-13(2)12-24-19(16)27(20)8;1-6-22-14-8-11(3)12(4)19-15(14)17-20-13-7-10(2)9-18-16(13)21(17)5;;;;;;/h10-12H,9H2,1-8H3;7-9H,6H2,1-5H3;2*1H4;;;;
InChIKeyKITUQCIOEGOOKN-UHFFFAOYSA-N
MW976.21 g/mol
LogP6.67
Rot. Bonds7

About CID 159146749

CID 159146749 (PubChem CID 159146749) has the molecular formula C41H59BN8O4Sn2 and a molecular weight of 976.21 g/mol.

Molecular Properties

Compound NameCID 159146749
PubChem CID159146749
Molecular FormulaC41H59BN8O4Sn2
Molecular Weight976.21 g/mol
Exact Mass978.28
IUPAC Name—
SMILESC.C.CCOc1cc(B2OC(C)(C)C(C)(C)O2)c(C)nc1-c1nc2cc(C)cnc2n1C.CCOc1cc(C)c(C)nc1-c1nc2cc(C)cnc2n1C.[SnH].[SnH]
InChIInChI=1S/C22H29BN4O3.C17H20N4O.2CH4.2Sn.2H/c1-9-28-17-11-15(23-29-21(4,5)22(6,7)30-23)14(3)25-18(17)20-26-16-10-13(2)12-24-19(16)27(20)8;1-6-22-14-8-11(3)12(4)19-15(14)17-20-13-7-10(2)9-18-16(13)21(17)5;;;;;;/h10-12H,9H2,1-8H3;7-9H,6H2,1-5H3;2*1H4;;;;
InChIKeyKITUQCIOEGOOKN-UHFFFAOYSA-N
XLogP6.67
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.21
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159146749?
The IUPAC name of CID 159146749 (CID 159146749) is not available.
What is the SMILES notation for CID 159146749?
The canonical SMILES for CID 159146749 is C.C.CCOc1cc(B2OC(C)(C)C(C)(C)O2)c(C)nc1-c1nc2cc(C)cnc2n1C.CCOc1cc(C)c(C)nc1-c1nc2cc(C)cnc2n1C.[SnH].[SnH].
What is the InChIKey of CID 159146749?
The InChIKey is KITUQCIOEGOOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BN4O3.C17H20N4O.2CH4.2Sn.2H/c1-9-28-17-11-15(23-29-21(4,5)22(6,7)30-23)14(3)25-18(17)20-26-16-10-13(2)12-24-19(16)27(20)8;1-6-22-14-8-11(3)12(4)19-15(14)17-20-13-7-10(2)9-18-16(13)21(17)5;;;;;;/h10-12H,9H2,1-8H3;7-9H,6H2,1-5H3;2*1H4;;;;.
What are the key properties of CID 159146749?
CID 159146749 has a molecular weight of 976.21 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159146749 is sourced from PubChem (CID 159146749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).