CID 159180697

C225H261B3Br3F15LiN18O23P4PdS2Sn — CID 159180697

IUPAC—
SMILESBrc1ccc(Br)nc1.CC(C)(C)OC(=O)N1CCC1=O.CC1(C)O[C@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[C@H](CF)N1C(=O)C(F)F.CCCC[SnH](CCCC)CCCC.CN1CCC1(O)c1ccc(-c2ccc(C3OC(C)(C)N(C(=O)C(F)F)C3CF)cc2)cn1.CN1CCC1(O)c1ccc(-c2ccc(C3OC(C)(C)N(C(=O)C(F)F)C3CF)cc2)cn1.CN1CCC1(O)c1ccc(Br)cn1.CSC(=S)OC1(c2ccc(-c3ccc(C4OC(C)(C)N(C(=O)C(F)F)C4CF)cc3)cn2)CCN1C.C[B]OOCB=O.O=C(N[C@H](CF)[C@H](O)c1ccc(-c2ccc(C3CCN3)nc2)cc1)C(F)F.O=C1CCN1.[CH2-]CCC.[Li+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H28F3N3O3S2.2C23H26F3N3O3.C20H27BF3NO4.C19H20F3N3O2.4C18H15P.C9H11BrN2O.C8H13NO3.C5H3Br2N.4C4H9.C3H5NO.C2H5B2O3.Li.Pd.Sn.H/c1-24(2)31(22(32)21(27)28)18(13-26)20(33-24)16-7-5-15(6-8-16)17-9-10-19(29-14-17)25(11-12-30(25)3)34-23(35)36-4;2*1-22(2)29(21(30)20(25)26)17(12-24)19(32-22)15-6-4-14(5-7-15)16-8-9-18(27-13-16)23(31)10-11-28(23)3;1-18(2)19(3,4)29-21(28-18)13-9-7-12(8-10-13)15-14(11-22)25(17(26)16(23)24)20(5,6)27-15;20-9-16(25-19(27)18(21)22)17(26)12-3-1-11(2-4-12)13-5-6-14(24-10-13)15-7-8-23-15;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12-5-4-9(12,13)8-3-2-7(10)6-11-8;1-8(2,3)12-7(11)9-5-4-6(9)10;6-4-1-2-5(7)8-3-4;4*1-3-4-2;5-3-1-2-4-3;1-3-7-6-2-4-5;;;;/h5-10,14,18,20-21H,11-13H2,1-4H3;2*4-9,13,17,19-20,31H,10-12H2,1-3H3;7-10,14-16H,11H2,1-6H3;1-6,10,15-18,23,26H,7-9H2,(H,25,27);4*1-15H;2-3,6,13H,4-5H2,1H3;4-5H2,1-3H3;1-3H;4*1,3-4H2,2H3;1-2H2,(H,4,5);2H2,1H3;;;;/q;;;;;;;;;;;;;;;-1;;;+1;;;/t;;;14-,15+;15?,16-,17-;;;;;;;;;;;;;;;;;/m...01................./s1
InChIKeyNVAIYEOZQCLMLL-JHABBHQLSA-N
MW4562.89 g/mol
LogP39.05
Rot. Bonds54

About CID 159180697

CID 159180697 (PubChem CID 159180697) has the molecular formula C225H261B3Br3F15LiN18O23P4PdS2Sn and a molecular weight of 4562.89 g/mol.

Molecular Properties

Compound NameCID 159180697
PubChem CID159180697
Molecular FormulaC225H261B3Br3F15LiN18O23P4PdS2Sn
Molecular Weight4562.89 g/mol
Exact Mass4558.40
IUPAC Name—
SMILESBrc1ccc(Br)nc1.CC(C)(C)OC(=O)N1CCC1=O.CC1(C)O[C@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[C@H](CF)N1C(=O)C(F)F.CCCC[SnH](CCCC)CCCC.CN1CCC1(O)c1ccc(-c2ccc(C3OC(C)(C)N(C(=O)C(F)F)C3CF)cc2)cn1.CN1CCC1(O)c1ccc(-c2ccc(C3OC(C)(C)N(C(=O)C(F)F)C3CF)cc2)cn1.CN1CCC1(O)c1ccc(Br)cn1.CSC(=S)OC1(c2ccc(-c3ccc(C4OC(C)(C)N(C(=O)C(F)F)C4CF)cc3)cn2)CCN1C.C[B]OOCB=O.O=C(N[C@H](CF)[C@H](O)c1ccc(-c2ccc(C3CCN3)nc2)cc1)C(F)F.O=C1CCN1.[CH2-]CCC.[Li+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H28F3N3O3S2.2C23H26F3N3O3.C20H27BF3NO4.C19H20F3N3O2.4C18H15P.C9H11BrN2O.C8H13NO3.C5H3Br2N.4C4H9.C3H5NO.C2H5B2O3.Li.Pd.Sn.H/c1-24(2)31(22(32)21(27)28)18(13-26)20(33-24)16-7-5-15(6-8-16)17-9-10-19(29-14-17)25(11-12-30(25)3)34-23(35)36-4;2*1-22(2)29(21(30)20(25)26)17(12-24)19(32-22)15-6-4-14(5-7-15)16-8-9-18(27-13-16)23(31)10-11-28(23)3;1-18(2)19(3,4)29-21(28-18)13-9-7-12(8-10-13)15-14(11-22)25(17(26)16(23)24)20(5,6)27-15;20-9-16(25-19(27)18(21)22)17(26)12-3-1-11(2-4-12)13-5-6-14(24-10-13)15-7-8-23-15;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12-5-4-9(12,13)8-3-2-7(10)6-11-8;1-8(2,3)12-7(11)9-5-4-6(9)10;6-4-1-2-5(7)8-3-4;4*1-3-4-2;5-3-1-2-4-3;1-3-7-6-2-4-5;;;;/h5-10,14,18,20-21H,11-13H2,1-4H3;2*4-9,13,17,19-20,31H,10-12H2,1-3H3;7-10,14-16H,11H2,1-6H3;1-6,10,15-18,23,26H,7-9H2,(H,25,27);4*1-15H;2-3,6,13H,4-5H2,1H3;4-5H2,1-3H3;1-3H;4*1,3-4H2,2H3;1-2H2,(H,4,5);2H2,1H3;;;;/q;;;;;;;;;;;;;;;-1;;;+1;;;/t;;;14-,15+;15?,16-,17-;;;;;;;;;;;;;;;;;/m...01................./s1
InChIKeyNVAIYEOZQCLMLL-JHABBHQLSA-N
XLogP39.05
TPSA469.44 Ų
H-Bond Donors7
H-Bond Acceptors36
Rotatable Bonds54
Heavy Atoms296
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004562.89
LogP ≤ 539.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1036

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Frequently Asked Questions

What is the IUPAC name of CID 159180697?
The IUPAC name of CID 159180697 (CID 159180697) is not available.
What is the SMILES notation for CID 159180697?
The canonical SMILES for CID 159180697 is Brc1ccc(Br)nc1.CC(C)(C)OC(=O)N1CCC1=O.CC1(C)O[C@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[C@H](CF)N1C(=O)C(F)F.CCCC[SnH](CCCC)CCCC.CN1CCC1(O)c1ccc(-c2ccc(C3OC(C)(C)N(C(=O)C(F)F)C3CF)cc2)cn1.CN1CCC1(O)c1ccc(-c2ccc(C3OC(C)(C)N(C(=O)C(F)F)C3CF)cc2)cn1.CN1CCC1(O)c1ccc(Br)cn1.CSC(=S)OC1(c2ccc(-c3ccc(C4OC(C)(C)N(C(=O)C(F)F)C4CF)cc3)cn2)CCN1C.C[B]OOCB=O.O=C(N[C@H](CF)[C@H](O)c1ccc(-c2ccc(C3CCN3)nc2)cc1)C(F)F.O=C1CCN1.[CH2-]CCC.[Li+].[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 159180697?
The InChIKey is NVAIYEOZQCLMLL-JHABBHQLSA-N. The full InChI is InChI=1S/C25H28F3N3O3S2.2C23H26F3N3O3.C20H27BF3NO4.C19H20F3N3O2.4C18H15P.C9H11BrN2O.C8H13NO3.C5H3Br2N.4C4H9.C3H5NO.C2H5B2O3.Li.Pd.Sn.H/c1-24(2)31(22(32)21(27)28)18(13-26)20(33-24)16-7-5-15(6-8-16)17-9-10-19(29-14-17)25(11-12-30(25)3)34-23(35)36-4;2*1-22(2)29(21(30)20(25)26)17(12-24)19(32-22)15-6-4-14(5-7-15)16-8-9-18(27-13-16)23(31)10-11-28(23)3;1-18(2)19(3,4)29-21(28-18)13-9-7-12(8-10-13)15-14(11-22)25(17(26)16(23)24)20(5,6)27-15;20-9-16(25-19(27)18(21)22)17(26)12-3-1-11(2-4-12)13-5-6-14(24-10-13)15-7-8-23-15;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12-5-4-9(12,13)8-3-2-7(10)6-11-8;1-8(2,3)12-7(11)9-5-4-6(9)10;6-4-1-2-5(7)8-3-4;4*1-3-4-2;5-3-1-2-4-3;1-3-7-6-2-4-5;;;;/h5-10,14,18,20-21H,11-13H2,1-4H3;2*4-9,13,17,19-20,31H,10-12H2,1-3H3;7-10,14-16H,11H2,1-6H3;1-6,10,15-18,23,26H,7-9H2,(H,25,27);4*1-15H;2-3,6,13H,4-5H2,1H3;4-5H2,1-3H3;1-3H;4*1,3-4H2,2H3;1-2H2,(H,4,5);2H2,1H3;;;;/q;;;;;;;;;;;;;;;-1;;;+1;;;/t;;;14-,15+;15?,16-,17-;;;;;;;;;;;;;;;;;/m...01................./s1.
What are the key properties of CID 159180697?
CID 159180697 has a molecular weight of 4562.89 g/mol, XLogP of 39.05, 54 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159180697 is sourced from PubChem (CID 159180697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).