CID 157203164

C218H148Cl2In6N48Na14O53S14 — CID 157203164

IUPAC—
SMILESCCCCOc1ccc(C)c2c1C1=N/C2=N\c2c3c[c-]ccc3c3n2[In]n2/c(c4ccccc4/c2=N/C2=N/C(=N\3)c3c(C)ccc(OCCCC)c32)=N\1.CCCCOc1ccc(C)c2c3n4c(c12)/N=C1\N=C(/N=c2/c5c(OCCCC)ccc(C)c5/c(n2[In]4)=N/C2=N/C(=N\3)c3ccccc32)c2ccc(S(=O)(=O)[O-])cc21.COC.COC.COC.O.O.O.O.O=S(=O)([O-])c1ccc2c(c1)/C1=N/c3c4ccc(S(=O)(=O)[O-])cc4c4n3[In](Cl)n3/c(c5c[c-]ccc5/c3=N/C3=N/C(=N\4)c4ccccc43)=N\C2=N1.O=S(=O)([O-])c1ccc2c(c1)C1=N/C2=N\c2c3c[c-]ccc3c3n2[In](Cl)n2/c(c4ccccc4/c2=N/C2=N/C(=N\3)c3c[c-]ccc32)=N\1.O=S(=O)([O-])c1ccc2c(c1)C1=N/C2=N\c2c3c[c-]ccc3c3n2[In]n2/c(c4[c-]cccc4/c2=N/1)=N\C1=N/C(=N\3)c2ccccc21.O=S(=O)([O-])c1ccc2c(c1)C1=N/C2=N\c2c3c[c-]ccc3c3n2[In]n2/c(c4ccccc4/c2=N/C2=N/C(=N\3)c3c[c-]ccc32)=N\1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C42H36N8O5S.C42H35N8O2.C32H15N8O6S2.3C32H14N8O3S.3C2H6O.2ClH.6In.14Na.8O3S.4H2O/c1-5-7-19-54-29-17-13-22(3)31-33(29)41-47-37-27-16-15-24(56(51,52)53)21-28(27)38(44-37)48-42-34-30(55-20-8-6-2)18-14-23(4)32(34)40(50-42)46-36-26-12-10-9-11-25(26)35(43-36)45-39(31)49-41;1-5-7-21-51-29-19-17-23(3)31-33(29)41-47-37-27-15-11-12-16-28(27)38(44-37)48-42-34-30(52-22-8-6-2)20-18-24(4)32(34)40(50-42)46-36-26-14-10-9-13-25(26)35(43-36)45-39(31)49-41;41-47(42,43)15-9-11-21-23(13-15)32-38-29(21)36-27-18-6-2-1-5-17(18)25(34-27)33-26-19-7-3-4-8-20(19)28(35-26)37-31-24-14-16(48(44,45)46)10-12-22(24)30(39-31)40-32;3*41-44(42,43)16-13-14-23-24(15-16)32-39-30-22-12-6-5-11-21(22)28(37-30)35-26-18-8-2-1-7-17(18)25(33-26)34-27-19-9-3-4-10-20(19)29(36-27)38-31(23)40-32;3*1-3-2;;;;;;;;;;;;;;;;;;;;;;;8*1-4(2)3;;;;/h9-18,21H,5-8,19-20H2,1-4H3,(H-2,43,44,45,46,47,48,49,50,51,52,53);9,11-20H,5-8,21-22H2,1-4H3;1,3-14H,(H2-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46);2*2-3,5-15H,(H-2,33,34,35,36,37,38,39,40,41,42,43);1-3,5-10,12-15H,(H-2,33,34,35,36,37,38,39,40,41,42,43);3*1-2H3;2*1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;4*1H2/q-2;2*-3;3*-4;;;;;;4*+2;2*+3;14*+1;;;;;;;;;;;;/p-8
InChIKeyPMUBPSDHLCDSGY-UHFFFAOYSA-F
MW5818.48 g/mol
LogP-26.51
Rot. Bonds22

About CID 157203164

CID 157203164 (PubChem CID 157203164) has the molecular formula C218H148Cl2In6N48Na14O53S14 and a molecular weight of 5818.48 g/mol.

Molecular Properties

Compound NameCID 157203164
PubChem CID157203164
Molecular FormulaC218H148Cl2In6N48Na14O53S14
Molecular Weight5818.48 g/mol
Exact Mass5813.86
IUPAC Name—
SMILESCCCCOc1ccc(C)c2c1C1=N/C2=N\c2c3c[c-]ccc3c3n2[In]n2/c(c4ccccc4/c2=N/C2=N/C(=N\3)c3c(C)ccc(OCCCC)c32)=N\1.CCCCOc1ccc(C)c2c3n4c(c12)/N=C1\N=C(/N=c2/c5c(OCCCC)ccc(C)c5/c(n2[In]4)=N/C2=N/C(=N\3)c3ccccc32)c2ccc(S(=O)(=O)[O-])cc21.COC.COC.COC.O.O.O.O.O=S(=O)([O-])c1ccc2c(c1)/C1=N/c3c4ccc(S(=O)(=O)[O-])cc4c4n3[In](Cl)n3/c(c5c[c-]ccc5/c3=N/C3=N/C(=N\4)c4ccccc43)=N\C2=N1.O=S(=O)([O-])c1ccc2c(c1)C1=N/C2=N\c2c3c[c-]ccc3c3n2[In](Cl)n2/c(c4ccccc4/c2=N/C2=N/C(=N\3)c3c[c-]ccc32)=N\1.O=S(=O)([O-])c1ccc2c(c1)C1=N/C2=N\c2c3c[c-]ccc3c3n2[In]n2/c(c4[c-]cccc4/c2=N/1)=N\C1=N/C(=N\3)c2ccccc21.O=S(=O)([O-])c1ccc2c(c1)C1=N/C2=N\c2c3c[c-]ccc3c3n2[In]n2/c(c4ccccc4/c2=N/C2=N/C(=N\3)c3c[c-]ccc32)=N\1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C42H36N8O5S.C42H35N8O2.C32H15N8O6S2.3C32H14N8O3S.3C2H6O.2ClH.6In.14Na.8O3S.4H2O/c1-5-7-19-54-29-17-13-22(3)31-33(29)41-47-37-27-16-15-24(56(51,52)53)21-28(27)38(44-37)48-42-34-30(55-20-8-6-2)18-14-23(4)32(34)40(50-42)46-36-26-12-10-9-11-25(26)35(43-36)45-39(31)49-41;1-5-7-21-51-29-19-17-23(3)31-33(29)41-47-37-27-15-11-12-16-28(27)38(44-37)48-42-34-30(52-22-8-6-2)20-18-24(4)32(34)40(50-42)46-36-26-14-10-9-13-25(26)35(43-36)45-39(31)49-41;41-47(42,43)15-9-11-21-23(13-15)32-38-29(21)36-27-18-6-2-1-5-17(18)25(34-27)33-26-19-7-3-4-8-20(19)28(35-26)37-31-24-14-16(48(44,45)46)10-12-22(24)30(39-31)40-32;3*41-44(42,43)16-13-14-23-24(15-16)32-39-30-22-12-6-5-11-21(22)28(37-30)35-26-18-8-2-1-7-17(18)25(33-26)34-27-19-9-3-4-10-20(19)29(36-27)38-31(23)40-32;3*1-3-2;;;;;;;;;;;;;;;;;;;;;;;8*1-4(2)3;;;;/h9-18,21H,5-8,19-20H2,1-4H3,(H-2,43,44,45,46,47,48,49,50,51,52,53);9,11-20H,5-8,21-22H2,1-4H3;1,3-14H,(H2-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46);2*2-3,5-15H,(H-2,33,34,35,36,37,38,39,40,41,42,43);1-3,5-10,12-15H,(H-2,33,34,35,36,37,38,39,40,41,42,43);3*1-2H3;2*1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;4*1H2/q-2;2*-3;3*-4;;;;;;4*+2;2*+3;14*+1;;;;;;;;;;;;/p-8
InChIKeyPMUBPSDHLCDSGY-UHFFFAOYSA-F
XLogP-26.51
TPSA1447.61 Ų
H-Bond Donors
H-Bond Acceptors97
Rotatable Bonds22
Heavy Atoms355
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5005818.48
LogP ≤ 5-26.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1097

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Frequently Asked Questions

What is the IUPAC name of CID 157203164?
The IUPAC name of CID 157203164 (CID 157203164) is not available.
What is the SMILES notation for CID 157203164?
The canonical SMILES for CID 157203164 is CCCCOc1ccc(C)c2c1C1=N/C2=N\c2c3c[c-]ccc3c3n2[In]n2/c(c4ccccc4/c2=N/C2=N/C(=N\3)c3c(C)ccc(OCCCC)c32)=N\1.CCCCOc1ccc(C)c2c3n4c(c12)/N=C1\N=C(/N=c2/c5c(OCCCC)ccc(C)c5/c(n2[In]4)=N/C2=N/C(=N\3)c3ccccc32)c2ccc(S(=O)(=O)[O-])cc21.COC.COC.COC.O.O.O.O.O=S(=O)([O-])c1ccc2c(c1)/C1=N/c3c4ccc(S(=O)(=O)[O-])cc4c4n3[In](Cl)n3/c(c5c[c-]ccc5/c3=N/C3=N/C(=N\4)c4ccccc43)=N\C2=N1.O=S(=O)([O-])c1ccc2c(c1)C1=N/C2=N\c2c3c[c-]ccc3c3n2[In](Cl)n2/c(c4ccccc4/c2=N/C2=N/C(=N\3)c3c[c-]ccc32)=N\1.O=S(=O)([O-])c1ccc2c(c1)C1=N/C2=N\c2c3c[c-]ccc3c3n2[In]n2/c(c4[c-]cccc4/c2=N/1)=N\C1=N/C(=N\3)c2ccccc21.O=S(=O)([O-])c1ccc2c(c1)C1=N/C2=N\c2c3c[c-]ccc3c3n2[In]n2/c(c4ccccc4/c2=N/C2=N/C(=N\3)c3c[c-]ccc32)=N\1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of CID 157203164?
The InChIKey is PMUBPSDHLCDSGY-UHFFFAOYSA-F. The full InChI is InChI=1S/C42H36N8O5S.C42H35N8O2.C32H15N8O6S2.3C32H14N8O3S.3C2H6O.2ClH.6In.14Na.8O3S.4H2O/c1-5-7-19-54-29-17-13-22(3)31-33(29)41-47-37-27-16-15-24(56(51,52)53)21-28(27)38(44-37)48-42-34-30(55-20-8-6-2)18-14-23(4)32(34)40(50-42)46-36-26-12-10-9-11-25(26)35(43-36)45-39(31)49-41;1-5-7-21-51-29-19-17-23(3)31-33(29)41-47-37-27-15-11-12-16-28(27)38(44-37)48-42-34-30(52-22-8-6-2)20-18-24(4)32(34)40(50-42)46-36-26-14-10-9-13-25(26)35(43-36)45-39(31)49-41;41-47(42,43)15-9-11-21-23(13-15)32-38-29(21)36-27-18-6-2-1-5-17(18)25(34-27)33-26-19-7-3-4-8-20(19)28(35-26)37-31-24-14-16(48(44,45)46)10-12-22(24)30(39-31)40-32;3*41-44(42,43)16-13-14-23-24(15-16)32-39-30-22-12-6-5-11-21(22)28(37-30)35-26-18-8-2-1-7-17(18)25(33-26)34-27-19-9-3-4-10-20(19)29(36-27)38-31(23)40-32;3*1-3-2;;;;;;;;;;;;;;;;;;;;;;;8*1-4(2)3;;;;/h9-18,21H,5-8,19-20H2,1-4H3,(H-2,43,44,45,46,47,48,49,50,51,52,53);9,11-20H,5-8,21-22H2,1-4H3;1,3-14H,(H2-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46);2*2-3,5-15H,(H-2,33,34,35,36,37,38,39,40,41,42,43);1-3,5-10,12-15H,(H-2,33,34,35,36,37,38,39,40,41,42,43);3*1-2H3;2*1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;4*1H2/q-2;2*-3;3*-4;;;;;;4*+2;2*+3;14*+1;;;;;;;;;;;;/p-8.
What are the key properties of CID 157203164?
CID 157203164 has a molecular weight of 5818.48 g/mol, XLogP of -26.51, 22 rotatable bonds, 0 hydrogen bond donors, and 97 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157203164 is sourced from PubChem (CID 157203164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).