CID 159293077

C84H71BBr5Cl3F10LiN12NaO5PS — CID 159293077

IUPAC—
SMILESBrCc1cc(Br)ccn1.Cc1cc(Br)ccn1.Cn1cc(C(=O)C(F)(F)F)c2ccccc21.Cn1cc(C(O)(c2ccn3c(-c4ccc(F)cc4)ncc3c2)C(F)(F)F)c2ccccc21.Fc1ccc(-c2ncc3cc(Br)ccn23)cc1.NC(=O)c1ccc(F)cc1.O=C(NCc1cc(Br)ccn1)c1ccc(F)cc1.O=P(Cl)(Cl)Cl.[B]=NS.[CH2-]CCC.[H-].[Li+].[Na+]
InChIInChI=1S/C24H17F4N3O.C13H10BrFN2O.C13H8BrFN2.C11H8F3NO.C7H6FNO.C6H5Br2N.C6H6BrN.C4H9.BHNS.Cl3OP.Li.Na.H/c1-30-14-20(19-4-2-3-5-21(19)30)23(32,24(26,27)28)16-10-11-31-18(12-16)13-29-22(31)15-6-8-17(25)9-7-15;14-10-5-6-16-12(7-10)8-17-13(18)9-1-3-11(15)4-2-9;14-10-5-6-17-12(7-10)8-16-13(17)9-1-3-11(15)4-2-9;1-15-6-8(10(16)11(12,13)14)7-4-2-3-5-9(7)15;8-6-3-1-5(2-4-6)7(9)10;7-4-6-3-5(8)1-2-9-6;1-5-4-6(7)2-3-8-5;1-3-4-2;1-2-3;1-5(2,3)4;;;/h2-14,32H,1H3;1-7H,8H2,(H,17,18);1-8H;2-6H,1H3;1-4H,(H2,9,10);1-3H,4H2;2-4H,1H3;1,3-4H2,2H3;3H;;;;/q;;;;;;;-1;;;2*+1;-1
InChIKeyPFXCRWVCDCPSAO-UHFFFAOYSA-N
MW2128.21 g/mol
LogP19.72
Rot. Bonds11

About CID 159293077

CID 159293077 (PubChem CID 159293077) has the molecular formula C84H71BBr5Cl3F10LiN12NaO5PS and a molecular weight of 2128.21 g/mol.

Molecular Properties

Compound NameCID 159293077
PubChem CID159293077
Molecular FormulaC84H71BBr5Cl3F10LiN12NaO5PS
Molecular Weight2128.21 g/mol
Exact Mass2121.01
IUPAC Name—
SMILESBrCc1cc(Br)ccn1.Cc1cc(Br)ccn1.Cn1cc(C(=O)C(F)(F)F)c2ccccc21.Cn1cc(C(O)(c2ccn3c(-c4ccc(F)cc4)ncc3c2)C(F)(F)F)c2ccccc21.Fc1ccc(-c2ncc3cc(Br)ccn23)cc1.NC(=O)c1ccc(F)cc1.O=C(NCc1cc(Br)ccn1)c1ccc(F)cc1.O=P(Cl)(Cl)Cl.[B]=NS.[CH2-]CCC.[H-].[Li+].[Na+]
InChIInChI=1S/C24H17F4N3O.C13H10BrFN2O.C13H8BrFN2.C11H8F3NO.C7H6FNO.C6H5Br2N.C6H6BrN.C4H9.BHNS.Cl3OP.Li.Na.H/c1-30-14-20(19-4-2-3-5-21(19)30)23(32,24(26,27)28)16-10-11-31-18(12-16)13-29-22(31)15-6-8-17(25)9-7-15;14-10-5-6-16-12(7-10)8-17-13(18)9-1-3-11(15)4-2-9;14-10-5-6-17-12(7-10)8-16-13(17)9-1-3-11(15)4-2-9;1-15-6-8(10(16)11(12,13)14)7-4-2-3-5-9(7)15;8-6-3-1-5(2-4-6)7(9)10;7-4-6-3-5(8)1-2-9-6;1-5-4-6(7)2-3-8-5;1-3-4-2;1-2-3;1-5(2,3)4;;;/h2-14,32H,1H3;1-7H,8H2,(H,17,18);1-8H;2-6H,1H3;1-4H,(H2,9,10);1-3H,4H2;2-4H,1H3;1,3-4H2,2H3;3H;;;;/q;;;;;;;-1;;;2*+1;-1
InChIKeyPFXCRWVCDCPSAO-UHFFFAOYSA-N
XLogP19.72
TPSA222.05 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002128.21
LogP ≤ 519.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159293077?
The IUPAC name of CID 159293077 (CID 159293077) is not available.
What is the SMILES notation for CID 159293077?
The canonical SMILES for CID 159293077 is BrCc1cc(Br)ccn1.Cc1cc(Br)ccn1.Cn1cc(C(=O)C(F)(F)F)c2ccccc21.Cn1cc(C(O)(c2ccn3c(-c4ccc(F)cc4)ncc3c2)C(F)(F)F)c2ccccc21.Fc1ccc(-c2ncc3cc(Br)ccn23)cc1.NC(=O)c1ccc(F)cc1.O=C(NCc1cc(Br)ccn1)c1ccc(F)cc1.O=P(Cl)(Cl)Cl.[B]=NS.[CH2-]CCC.[H-].[Li+].[Na+].
What is the InChIKey of CID 159293077?
The InChIKey is PFXCRWVCDCPSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N3O.C13H10BrFN2O.C13H8BrFN2.C11H8F3NO.C7H6FNO.C6H5Br2N.C6H6BrN.C4H9.BHNS.Cl3OP.Li.Na.H/c1-30-14-20(19-4-2-3-5-21(19)30)23(32,24(26,27)28)16-10-11-31-18(12-16)13-29-22(31)15-6-8-17(25)9-7-15;14-10-5-6-16-12(7-10)8-17-13(18)9-1-3-11(15)4-2-9;14-10-5-6-17-12(7-10)8-16-13(17)9-1-3-11(15)4-2-9;1-15-6-8(10(16)11(12,13)14)7-4-2-3-5-9(7)15;8-6-3-1-5(2-4-6)7(9)10;7-4-6-3-5(8)1-2-9-6;1-5-4-6(7)2-3-8-5;1-3-4-2;1-2-3;1-5(2,3)4;;;/h2-14,32H,1H3;1-7H,8H2,(H,17,18);1-8H;2-6H,1H3;1-4H,(H2,9,10);1-3H,4H2;2-4H,1H3;1,3-4H2,2H3;3H;;;;/q;;;;;;;-1;;;2*+1;-1.
What are the key properties of CID 159293077?
CID 159293077 has a molecular weight of 2128.21 g/mol, XLogP of 19.72, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159293077 is sourced from PubChem (CID 159293077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).