CID 160907501

C36H32B15Br3OP — CID 160907501

IUPAC—
SMILESBrc1ccc2c(c1)C(P(Br)(c1ccccc1)(c1ccccc1)c1ccccc1)CC2.OC1CCc2ccc(Br)cc21.[B][B]B([B])B(B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C27H23Br2P.C9H9BrO.B15/c28-22-18-16-21-17-19-27(26(21)20-22)30(29,23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;10-7-3-1-6-2-4-9(11)8(6)5-7;1-9-13(8)15(12(6)7)14(10(2)3)11(4)5/h1-16,18,20,27H,17,19H2;1,3,5,9,11H,2,4H2;
InChIKeyKMZOSADIHKWPJJ-UHFFFAOYSA-N
MW913.52 g/mol
LogP3.99
Rot. Bonds10

About CID 160907501

CID 160907501 (PubChem CID 160907501) has the molecular formula C36H32B15Br3OP and a molecular weight of 913.52 g/mol.

Molecular Properties

Compound NameCID 160907501
PubChem CID160907501
Molecular FormulaC36H32B15Br3OP
Molecular Weight913.52 g/mol
Exact Mass913.11
IUPAC Name—
SMILESBrc1ccc2c(c1)C(P(Br)(c1ccccc1)(c1ccccc1)c1ccccc1)CC2.OC1CCc2ccc(Br)cc21.[B][B]B([B])B(B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C27H23Br2P.C9H9BrO.B15/c28-22-18-16-21-17-19-27(26(21)20-22)30(29,23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;10-7-3-1-6-2-4-9(11)8(6)5-7;1-9-13(8)15(12(6)7)14(10(2)3)11(4)5/h1-16,18,20,27H,17,19H2;1,3,5,9,11H,2,4H2;
InChIKeyKMZOSADIHKWPJJ-UHFFFAOYSA-N
XLogP3.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500913.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 160907501?
The IUPAC name of CID 160907501 (CID 160907501) is not available.
What is the SMILES notation for CID 160907501?
The canonical SMILES for CID 160907501 is Brc1ccc2c(c1)C(P(Br)(c1ccccc1)(c1ccccc1)c1ccccc1)CC2.OC1CCc2ccc(Br)cc21.[B][B]B([B])B(B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 160907501?
The InChIKey is KMZOSADIHKWPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Br2P.C9H9BrO.B15/c28-22-18-16-21-17-19-27(26(21)20-22)30(29,23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;10-7-3-1-6-2-4-9(11)8(6)5-7;1-9-13(8)15(12(6)7)14(10(2)3)11(4)5/h1-16,18,20,27H,17,19H2;1,3,5,9,11H,2,4H2;.
What are the key properties of CID 160907501?
CID 160907501 has a molecular weight of 913.52 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160907501 is sourced from PubChem (CID 160907501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).