CID 158646893

C83H112B3Br2Cl4O10 — CID 158646893

IUPAC—
SMILESBrCc1ccccc1.CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.CC(C)c1cc(OCc2ccccc2)ccc1Br.CC(C)c1cc(OCc2ccccc2)ccc1[B]OC(C)(C)C(C)(C)O.CC(C)c1cccc(O)c1.CC(C)c1cccc(OCc2ccccc2)c1.ClC(Cl)(Cl)Cl.[B][B]
InChIInChI=1S/C22H30BO3.C16H17BrO.C16H18O.C9H12O.C7H7Br.2C6H14O2.CCl4.B2/c1-16(2)19-14-18(25-15-17-10-8-7-9-11-17)12-13-20(19)23-26-22(5,6)21(3,4)24;1-12(2)15-10-14(8-9-16(15)17)18-11-13-6-4-3-5-7-13;1-13(2)15-9-6-10-16(11-15)17-12-14-7-4-3-5-8-14;1-7(2)8-4-3-5-9(10)6-8;8-6-7-4-2-1-3-5-7;2*1-5(2,7)6(3,4)8;2-1(3,4)5;1-2/h7-14,16,24H,15H2,1-6H3;3-10,12H,11H2,1-2H3;3-11,13H,12H2,1-2H3;3-7,10H,1-2H3;1-5H,6H2;2*7-8H,1-4H3;;
InChIKeyDKRAFBQPCOPONH-UHFFFAOYSA-N
MW1603.85 g/mol
LogP21.68
Rot. Bonds20

About CID 158646893

CID 158646893 (PubChem CID 158646893) has the molecular formula C83H112B3Br2Cl4O10 and a molecular weight of 1603.85 g/mol.

Molecular Properties

Compound NameCID 158646893
PubChem CID158646893
Molecular FormulaC83H112B3Br2Cl4O10
Molecular Weight1603.85 g/mol
Exact Mass1599.57
IUPAC Name—
SMILESBrCc1ccccc1.CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.CC(C)c1cc(OCc2ccccc2)ccc1Br.CC(C)c1cc(OCc2ccccc2)ccc1[B]OC(C)(C)C(C)(C)O.CC(C)c1cccc(O)c1.CC(C)c1cccc(OCc2ccccc2)c1.ClC(Cl)(Cl)Cl.[B][B]
InChIInChI=1S/C22H30BO3.C16H17BrO.C16H18O.C9H12O.C7H7Br.2C6H14O2.CCl4.B2/c1-16(2)19-14-18(25-15-17-10-8-7-9-11-17)12-13-20(19)23-26-22(5,6)21(3,4)24;1-12(2)15-10-14(8-9-16(15)17)18-11-13-6-4-3-5-7-13;1-13(2)15-9-6-10-16(11-15)17-12-14-7-4-3-5-8-14;1-7(2)8-4-3-5-9(10)6-8;8-6-7-4-2-1-3-5-7;2*1-5(2,7)6(3,4)8;2-1(3,4)5;1-2/h7-14,16,24H,15H2,1-6H3;3-10,12H,11H2,1-2H3;3-11,13H,12H2,1-2H3;3-7,10H,1-2H3;1-5H,6H2;2*7-8H,1-4H3;;
InChIKeyDKRAFBQPCOPONH-UHFFFAOYSA-N
XLogP21.68
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001603.85
LogP ≤ 521.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158646893?
The IUPAC name of CID 158646893 (CID 158646893) is not available.
What is the SMILES notation for CID 158646893?
The canonical SMILES for CID 158646893 is BrCc1ccccc1.CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.CC(C)c1cc(OCc2ccccc2)ccc1Br.CC(C)c1cc(OCc2ccccc2)ccc1[B]OC(C)(C)C(C)(C)O.CC(C)c1cccc(O)c1.CC(C)c1cccc(OCc2ccccc2)c1.ClC(Cl)(Cl)Cl.[B][B].
What is the InChIKey of CID 158646893?
The InChIKey is DKRAFBQPCOPONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BO3.C16H17BrO.C16H18O.C9H12O.C7H7Br.2C6H14O2.CCl4.B2/c1-16(2)19-14-18(25-15-17-10-8-7-9-11-17)12-13-20(19)23-26-22(5,6)21(3,4)24;1-12(2)15-10-14(8-9-16(15)17)18-11-13-6-4-3-5-7-13;1-13(2)15-9-6-10-16(11-15)17-12-14-7-4-3-5-8-14;1-7(2)8-4-3-5-9(10)6-8;8-6-7-4-2-1-3-5-7;2*1-5(2,7)6(3,4)8;2-1(3,4)5;1-2/h7-14,16,24H,15H2,1-6H3;3-10,12H,11H2,1-2H3;3-11,13H,12H2,1-2H3;3-7,10H,1-2H3;1-5H,6H2;2*7-8H,1-4H3;;.
What are the key properties of CID 158646893?
CID 158646893 has a molecular weight of 1603.85 g/mol, XLogP of 21.68, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158646893 is sourced from PubChem (CID 158646893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).