CID 91175686

C19H34B3O13P3S3 — CID 91175686

IUPAC—
SMILES[B]C1CC(OP(O)(=S)OCC2OC([B])CC2OP(O)(=S)OCC2OC([B])CC2OP(O)(=S)OCC)C(COCC)O1
InChIInChI=1S/C19H34B3O13P3S3/c1-3-26-8-14-11(5-17(20)30-14)34-37(24,40)28-10-16-13(7-19(22)32-16)35-38(25,41)29-9-15-12(6-18(21)31-15)33-36(23,39)27-4-2/h11-19H,3-10H2,1-2H3,(H,23,39)(H,24,40)(H,25,41)
InChIKeyJHHKCXUXWUTDDS-UHFFFAOYSA-N
MW692.03 g/mol
LogP0.75
Rot. Bonds17

About CID 91175686

CID 91175686 (PubChem CID 91175686) has the molecular formula C19H34B3O13P3S3 and a molecular weight of 692.03 g/mol.

Molecular Properties

Compound NameCID 91175686
PubChem CID91175686
Molecular FormulaC19H34B3O13P3S3
Molecular Weight692.03 g/mol
Exact Mass692.07
IUPAC Name—
SMILES[B]C1CC(OP(O)(=S)OCC2OC([B])CC2OP(O)(=S)OCC2OC([B])CC2OP(O)(=S)OCC)C(COCC)O1
InChIInChI=1S/C19H34B3O13P3S3/c1-3-26-8-14-11(5-17(20)30-14)34-37(24,40)28-10-16-13(7-19(22)32-16)35-38(25,41)29-9-15-12(6-18(21)31-15)33-36(23,39)27-4-2/h11-19H,3-10H2,1-2H3,(H,23,39)(H,24,40)(H,25,41)
InChIKeyJHHKCXUXWUTDDS-UHFFFAOYSA-N
XLogP0.75
TPSA152.99 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.03
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 91175686?
The IUPAC name of CID 91175686 (CID 91175686) is not available.
What is the SMILES notation for CID 91175686?
The canonical SMILES for CID 91175686 is [B]C1CC(OP(O)(=S)OCC2OC([B])CC2OP(O)(=S)OCC2OC([B])CC2OP(O)(=S)OCC)C(COCC)O1.
What is the InChIKey of CID 91175686?
The InChIKey is JHHKCXUXWUTDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34B3O13P3S3/c1-3-26-8-14-11(5-17(20)30-14)34-37(24,40)28-10-16-13(7-19(22)32-16)35-38(25,41)29-9-15-12(6-18(21)31-15)33-36(23,39)27-4-2/h11-19H,3-10H2,1-2H3,(H,23,39)(H,24,40)(H,25,41).
What are the key properties of CID 91175686?
CID 91175686 has a molecular weight of 692.03 g/mol, XLogP of 0.75, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91175686 is sourced from PubChem (CID 91175686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).