CID 159185633

C151H180B2Br2Cl7F3N9NaO23PS3Sn — CID 159185633

IUPAC—
SMILESC.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.C=C(OCC)c1ccc(C)c(Cl)n1.CC1(C)OB(c2csc3c(F)cccc23)OC1(C)C.COc1ccc(C(=O)CCC(=O)c2ccc(C)c(-c3csc4c(F)cccc34)n2)cc1OC.COc1ccc(C(=O)CCC(O)c2ccc(C)c(-c3csc4c(F)cccc34)n2)cc1OC.COc1ccc(C(=O)CCC(O)c2ccc(C)c(Cl)n2)cc1OC.COc1ccc(C(=O)O)cc1OC.Cc1ccc(C(=O)CBr)nc1Cl.Cc1ccc(C(O)CBr)nc1Cl.Cc1ccc(C(O)CN)nc1Cl.Cc1ccc(Cl)nc1Cl.[2H]CP.[B].[H-].[Na+]
InChIInChI=1S/C26H24FNO4S.C26H22FNO4S.C18H20ClNO4.C14H16BFO2S.C10H12ClNO.C9H10O4.C8H9BrClNO.C8H7BrClNO.C8H11ClN2O.C6H5Cl2N.C4H7O.3C4H9.CH5P.CH4.B.Na.Sn.H/c2*1-15-7-9-20(28-25(15)18-14-33-26-17(18)5-4-6-19(26)27)22(30)11-10-21(29)16-8-12-23(31-2)24(13-16)32-3;1-11-4-6-13(20-18(11)19)15(22)8-7-14(21)12-5-9-16(23-2)17(10-12)24-3;1-13(2)14(3,4)18-15(17-13)10-8-19-12-9(10)6-5-7-11(12)16;1-4-13-8(3)9-6-5-7(2)10(11)12-9;1-12-7-4-3-6(9(10)11)5-8(7)13-2;2*1-5-2-3-6(7(12)4-9)11-8(5)10;1-5-2-3-6(7(12)4-10)11-8(5)9;1-4-2-3-5(7)9-6(4)8;1-3-5-4-2;3*1-3-4-2;1-2;;;;;/h4-9,12-14,22,30H,10-11H2,1-3H3;4-9,12-14H,10-11H2,1-3H3;4-6,9-10,15,22H,7-8H2,1-3H3;5-8H,1-4H3;5-6H,3-4H2,1-2H3;3-5H,1-2H3,(H,10,11);2-3,7,12H,4H2,1H3;2-3H,4H2,1H3;2-3,7,12H,4,10H2,1H3;2-3H,1H3;1,4H2,2H3;3*1,3-4H2,2H3;2H2,1H3;1H4;;;;/q;;;;;;;;;;;;;;;;;+1;;-1/i;;;;;;;;;;;;;;1D;;;;;
InChIKeyJPZBMPHLIDGOLD-XUPYZAQISA-N
MW3245.62 g/mol
LogP36.56
Rot. Bonds48

About CID 159185633

CID 159185633 (PubChem CID 159185633) has the molecular formula C151H180B2Br2Cl7F3N9NaO23PS3Sn and a molecular weight of 3245.62 g/mol.

Molecular Properties

Compound NameCID 159185633
PubChem CID159185633
Molecular FormulaC151H180B2Br2Cl7F3N9NaO23PS3Sn
Molecular Weight3245.62 g/mol
Exact Mass3239.74
IUPAC Name—
SMILESC.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.C=C(OCC)c1ccc(C)c(Cl)n1.CC1(C)OB(c2csc3c(F)cccc23)OC1(C)C.COc1ccc(C(=O)CCC(=O)c2ccc(C)c(-c3csc4c(F)cccc34)n2)cc1OC.COc1ccc(C(=O)CCC(O)c2ccc(C)c(-c3csc4c(F)cccc34)n2)cc1OC.COc1ccc(C(=O)CCC(O)c2ccc(C)c(Cl)n2)cc1OC.COc1ccc(C(=O)O)cc1OC.Cc1ccc(C(=O)CBr)nc1Cl.Cc1ccc(C(O)CBr)nc1Cl.Cc1ccc(C(O)CN)nc1Cl.Cc1ccc(Cl)nc1Cl.[2H]CP.[B].[H-].[Na+]
InChIInChI=1S/C26H24FNO4S.C26H22FNO4S.C18H20ClNO4.C14H16BFO2S.C10H12ClNO.C9H10O4.C8H9BrClNO.C8H7BrClNO.C8H11ClN2O.C6H5Cl2N.C4H7O.3C4H9.CH5P.CH4.B.Na.Sn.H/c2*1-15-7-9-20(28-25(15)18-14-33-26-17(18)5-4-6-19(26)27)22(30)11-10-21(29)16-8-12-23(31-2)24(13-16)32-3;1-11-4-6-13(20-18(11)19)15(22)8-7-14(21)12-5-9-16(23-2)17(10-12)24-3;1-13(2)14(3,4)18-15(17-13)10-8-19-12-9(10)6-5-7-11(12)16;1-4-13-8(3)9-6-5-7(2)10(11)12-9;1-12-7-4-3-6(9(10)11)5-8(7)13-2;2*1-5-2-3-6(7(12)4-9)11-8(5)10;1-5-2-3-6(7(12)4-10)11-8(5)9;1-4-2-3-5(7)9-6(4)8;1-3-5-4-2;3*1-3-4-2;1-2;;;;;/h4-9,12-14,22,30H,10-11H2,1-3H3;4-9,12-14H,10-11H2,1-3H3;4-6,9-10,15,22H,7-8H2,1-3H3;5-8H,1-4H3;5-6H,3-4H2,1-2H3;3-5H,1-2H3,(H,10,11);2-3,7,12H,4H2,1H3;2-3H,4H2,1H3;2-3,7,12H,4,10H2,1H3;2-3H,1H3;1,4H2,2H3;3*1,3-4H2,2H3;2H2,1H3;1H4;;;;/q;;;;;;;;;;;;;;;;;+1;;-1/i;;;;;;;;;;;;;;1D;;;;;
InChIKeyJPZBMPHLIDGOLD-XUPYZAQISA-N
XLogP36.56
TPSA443.47 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds48
Heavy Atoms203
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003245.62
LogP ≤ 536.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 159185633?
The IUPAC name of CID 159185633 (CID 159185633) is not available.
What is the SMILES notation for CID 159185633?
The canonical SMILES for CID 159185633 is C.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.C=C(OCC)c1ccc(C)c(Cl)n1.CC1(C)OB(c2csc3c(F)cccc23)OC1(C)C.COc1ccc(C(=O)CCC(=O)c2ccc(C)c(-c3csc4c(F)cccc34)n2)cc1OC.COc1ccc(C(=O)CCC(O)c2ccc(C)c(-c3csc4c(F)cccc34)n2)cc1OC.COc1ccc(C(=O)CCC(O)c2ccc(C)c(Cl)n2)cc1OC.COc1ccc(C(=O)O)cc1OC.Cc1ccc(C(=O)CBr)nc1Cl.Cc1ccc(C(O)CBr)nc1Cl.Cc1ccc(C(O)CN)nc1Cl.Cc1ccc(Cl)nc1Cl.[2H]CP.[B].[H-].[Na+].
What is the InChIKey of CID 159185633?
The InChIKey is JPZBMPHLIDGOLD-XUPYZAQISA-N. The full InChI is InChI=1S/C26H24FNO4S.C26H22FNO4S.C18H20ClNO4.C14H16BFO2S.C10H12ClNO.C9H10O4.C8H9BrClNO.C8H7BrClNO.C8H11ClN2O.C6H5Cl2N.C4H7O.3C4H9.CH5P.CH4.B.Na.Sn.H/c2*1-15-7-9-20(28-25(15)18-14-33-26-17(18)5-4-6-19(26)27)22(30)11-10-21(29)16-8-12-23(31-2)24(13-16)32-3;1-11-4-6-13(20-18(11)19)15(22)8-7-14(21)12-5-9-16(23-2)17(10-12)24-3;1-13(2)14(3,4)18-15(17-13)10-8-19-12-9(10)6-5-7-11(12)16;1-4-13-8(3)9-6-5-7(2)10(11)12-9;1-12-7-4-3-6(9(10)11)5-8(7)13-2;2*1-5-2-3-6(7(12)4-9)11-8(5)10;1-5-2-3-6(7(12)4-10)11-8(5)9;1-4-2-3-5(7)9-6(4)8;1-3-5-4-2;3*1-3-4-2;1-2;;;;;/h4-9,12-14,22,30H,10-11H2,1-3H3;4-9,12-14H,10-11H2,1-3H3;4-6,9-10,15,22H,7-8H2,1-3H3;5-8H,1-4H3;5-6H,3-4H2,1-2H3;3-5H,1-2H3,(H,10,11);2-3,7,12H,4H2,1H3;2-3H,4H2,1H3;2-3,7,12H,4,10H2,1H3;2-3H,1H3;1,4H2,2H3;3*1,3-4H2,2H3;2H2,1H3;1H4;;;;/q;;;;;;;;;;;;;;;;;+1;;-1/i;;;;;;;;;;;;;;1D;;;;;.
What are the key properties of CID 159185633?
CID 159185633 has a molecular weight of 3245.62 g/mol, XLogP of 36.56, 48 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159185633 is sourced from PubChem (CID 159185633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).