CID 159688111

C32H45B3BrN2O10 — CID 159688111

IUPAC—
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)C1(c2cncc(Br)c2)CC1.COC(=O)C1(c2cncc(O[B]O)c2)CC1
InChIInChI=1S/C12H24B2O4.C10H11BNO4.C10H10BrNO2/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-15-9(13)10(2-3-10)7-4-8(16-11-14)6-12-5-7;1-14-9(13)10(2-3-10)7-4-8(11)6-12-5-7/h1-8H3;4-6,14H,2-3H2,1H3;4-6H,2-3H2,1H3
InChIKeyPCBPRRKSCGKYCL-UHFFFAOYSA-N
MW730.06 g/mol
LogP4.49
Rot. Bonds7

About CID 159688111

CID 159688111 (PubChem CID 159688111) has the molecular formula C32H45B3BrN2O10 and a molecular weight of 730.06 g/mol.

Molecular Properties

Compound NameCID 159688111
PubChem CID159688111
Molecular FormulaC32H45B3BrN2O10
Molecular Weight730.06 g/mol
Exact Mass729.25
IUPAC Name—
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)C1(c2cncc(Br)c2)CC1.COC(=O)C1(c2cncc(O[B]O)c2)CC1
InChIInChI=1S/C12H24B2O4.C10H11BNO4.C10H10BrNO2/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-15-9(13)10(2-3-10)7-4-8(16-11-14)6-12-5-7;1-14-9(13)10(2-3-10)7-4-8(11)6-12-5-7/h1-8H3;4-6,14H,2-3H2,1H3;4-6H,2-3H2,1H3
InChIKeyPCBPRRKSCGKYCL-UHFFFAOYSA-N
XLogP4.49
TPSA144.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.06
LogP ≤ 54.49
H-Bond Donors ≤ 51
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 159688111?
The IUPAC name of CID 159688111 (CID 159688111) is not available.
What is the SMILES notation for CID 159688111?
The canonical SMILES for CID 159688111 is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)C1(c2cncc(Br)c2)CC1.COC(=O)C1(c2cncc(O[B]O)c2)CC1.
What is the InChIKey of CID 159688111?
The InChIKey is PCBPRRKSCGKYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24B2O4.C10H11BNO4.C10H10BrNO2/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-15-9(13)10(2-3-10)7-4-8(16-11-14)6-12-5-7;1-14-9(13)10(2-3-10)7-4-8(11)6-12-5-7/h1-8H3;4-6,14H,2-3H2,1H3;4-6H,2-3H2,1H3.
What are the key properties of CID 159688111?
CID 159688111 has a molecular weight of 730.06 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159688111 is sourced from PubChem (CID 159688111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).