CID 159420880

C40H67B6O12Y — CID 159420880

IUPAC—
SMILES[B][C@@H]1O[C@H](COC)[C@H](CCC2C[C@H]([B])O[C@@H]2COC)C1CCC1C[C@H]([B])O[C@@H]1COC.[B][C@@H]1O[C@H]([CH2-])CC1OC.[B][C@H]1C[CH-][C@@H](COC)O1.[B][C@H]1C[CH-][C@@H](COC)O1.[Y+3]
InChIInChI=1S/C22H37B3O6.3C6H10BO2.Y/c1-26-10-17-13(8-20(23)29-17)4-6-15-16(22(25)31-19(15)12-28-3)7-5-14-9-21(24)30-18(14)11-27-2;1-4-3-5(8-2)6(7)9-4;2*1-8-4-5-2-3-6(7)9-5;/h13-22H,4-12H2,1-3H3;4-6H,1,3H2,2H3;2*2,5-6H,3-4H2,1H3;/q;3*-1;+3/t13?,14?,15-,16?,17-,18-,19-,20-,21-,22-;4-,5?,6-;2*5-,6+;/m1100./s1
InChIKeyMXNKZLLLTJASCG-VXJIZJQVSA-N
MW893.74 g/mol
LogP1.77
Rot. Bonds17

About CID 159420880

CID 159420880 (PubChem CID 159420880) has the molecular formula C40H67B6O12Y and a molecular weight of 893.74 g/mol.

Molecular Properties

Compound NameCID 159420880
PubChem CID159420880
Molecular FormulaC40H67B6O12Y
Molecular Weight893.74 g/mol
Exact Mass894.42
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC)[C@H](CCC2C[C@H]([B])O[C@@H]2COC)C1CCC1C[C@H]([B])O[C@@H]1COC.[B][C@@H]1O[C@H]([CH2-])CC1OC.[B][C@H]1C[CH-][C@@H](COC)O1.[B][C@H]1C[CH-][C@@H](COC)O1.[Y+3]
InChIInChI=1S/C22H37B3O6.3C6H10BO2.Y/c1-26-10-17-13(8-20(23)29-17)4-6-15-16(22(25)31-19(15)12-28-3)7-5-14-9-21(24)30-18(14)11-27-2;1-4-3-5(8-2)6(7)9-4;2*1-8-4-5-2-3-6(7)9-5;/h13-22H,4-12H2,1-3H3;4-6H,1,3H2,2H3;2*2,5-6H,3-4H2,1H3;/q;3*-1;+3/t13?,14?,15-,16?,17-,18-,19-,20-,21-,22-;4-,5?,6-;2*5-,6+;/m1100./s1
InChIKeyMXNKZLLLTJASCG-VXJIZJQVSA-N
XLogP1.77
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.74
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159420880?
The IUPAC name of CID 159420880 (CID 159420880) is not available.
What is the SMILES notation for CID 159420880?
The canonical SMILES for CID 159420880 is [B][C@@H]1O[C@H](COC)[C@H](CCC2C[C@H]([B])O[C@@H]2COC)C1CCC1C[C@H]([B])O[C@@H]1COC.[B][C@@H]1O[C@H]([CH2-])CC1OC.[B][C@H]1C[CH-][C@@H](COC)O1.[B][C@H]1C[CH-][C@@H](COC)O1.[Y+3].
What is the InChIKey of CID 159420880?
The InChIKey is MXNKZLLLTJASCG-VXJIZJQVSA-N. The full InChI is InChI=1S/C22H37B3O6.3C6H10BO2.Y/c1-26-10-17-13(8-20(23)29-17)4-6-15-16(22(25)31-19(15)12-28-3)7-5-14-9-21(24)30-18(14)11-27-2;1-4-3-5(8-2)6(7)9-4;2*1-8-4-5-2-3-6(7)9-5;/h13-22H,4-12H2,1-3H3;4-6H,1,3H2,2H3;2*2,5-6H,3-4H2,1H3;/q;3*-1;+3/t13?,14?,15-,16?,17-,18-,19-,20-,21-,22-;4-,5?,6-;2*5-,6+;/m1100./s1.
What are the key properties of CID 159420880?
CID 159420880 has a molecular weight of 893.74 g/mol, XLogP of 1.77, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159420880 is sourced from PubChem (CID 159420880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).