CID 157352890

C109H92B2Br3F2N4O2P4PdS4Se2 — CID 157352890

IUPAC—
SMILESC.Cc1ccc(-c2ccc(-c3cc(F)c(Br)c4n[se]nc34)s2)s1.Cc1ccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)s2)s1.Fc1cc(Br)c2n[se]nc2c1Br.[B].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C15H19BO2S2.C15H8BrFN2S2Se.C6HBr2FN2Se.CH4.B.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-6-7-11(19-10)12-8-9-13(20-12)16-17-14(2,3)15(4,5)18-16;1-7-2-3-11(20-7)12-5-4-10(21-12)8-6-9(17)13(16)15-14(8)18-22-19-15;7-2-1-3(9)4(8)6-5(2)10-12-11-6;;;/h4*1-15H;6-9H,1-5H3;2-6H,1H3;1H;1H4;;
InChIKeyNKDYNUHRZQJYCP-UHFFFAOYSA-N
MW2305.80 g/mol
LogP25.82
Rot. Bonds16

About CID 157352890

CID 157352890 (PubChem CID 157352890) has the molecular formula C109H92B2Br3F2N4O2P4PdS4Se2 and a molecular weight of 2305.80 g/mol.

Molecular Properties

Compound NameCID 157352890
PubChem CID157352890
Molecular FormulaC109H92B2Br3F2N4O2P4PdS4Se2
Molecular Weight2305.80 g/mol
Exact Mass2303.01
IUPAC Name—
SMILESC.Cc1ccc(-c2ccc(-c3cc(F)c(Br)c4n[se]nc34)s2)s1.Cc1ccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)s2)s1.Fc1cc(Br)c2n[se]nc2c1Br.[B].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C15H19BO2S2.C15H8BrFN2S2Se.C6HBr2FN2Se.CH4.B.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-6-7-11(19-10)12-8-9-13(20-12)16-17-14(2,3)15(4,5)18-16;1-7-2-3-11(20-7)12-5-4-10(21-12)8-6-9(17)13(16)15-14(8)18-22-19-15;7-2-1-3(9)4(8)6-5(2)10-12-11-6;;;/h4*1-15H;6-9H,1-5H3;2-6H,1H3;1H;1H4;;
InChIKeyNKDYNUHRZQJYCP-UHFFFAOYSA-N
XLogP25.82
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms133
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002305.80
LogP ≤ 525.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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 157352890?
The IUPAC name of CID 157352890 (CID 157352890) is not available.
What is the SMILES notation for CID 157352890?
The canonical SMILES for CID 157352890 is C.Cc1ccc(-c2ccc(-c3cc(F)c(Br)c4n[se]nc34)s2)s1.Cc1ccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)s2)s1.Fc1cc(Br)c2n[se]nc2c1Br.[B].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 157352890?
The InChIKey is NKDYNUHRZQJYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C15H19BO2S2.C15H8BrFN2S2Se.C6HBr2FN2Se.CH4.B.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-6-7-11(19-10)12-8-9-13(20-12)16-17-14(2,3)15(4,5)18-16;1-7-2-3-11(20-7)12-5-4-10(21-12)8-6-9(17)13(16)15-14(8)18-22-19-15;7-2-1-3(9)4(8)6-5(2)10-12-11-6;;;/h4*1-15H;6-9H,1-5H3;2-6H,1H3;1H;1H4;;.
What are the key properties of CID 157352890?
CID 157352890 has a molecular weight of 2305.80 g/mol, XLogP of 25.82, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157352890 is sourced from PubChem (CID 157352890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).