CID 158631980

C161H110Cu4Li4N32Na8O46S12 — CID 158631980

IUPAC—
SMILESO=S(=O)([O-])CCCOc1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1cccc(OCCCS(=O)(=O)[O-])c1-3)c1cccc(OCCCS(=O)(=O)[O-])c21.O=S(=O)([O-])c1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccccc1-6)c1cc[c-]cc51)-c1ccc(Oc2cc[c-]cc2)cc1-4.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[CH2-]CCOc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccc(OCCCS(=O)(=O)[O-])cc1-3)c1ccccc21.[CH2-]CCOc1cccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c12)-c1cccc(OCCCS(=O)(=O)[O-])c1-6)c1cccc(OCCCS(=O)(=O)[O-])c51)-c1cccc(OCCCS(=O)(=O)[O-])c1-4.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Li+].[Li+].[Li+].[Li+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C44H39N8O13S3.C41H34N8O12S3.C38H27N8O5S.C38H18N8O4S.4Cu.4Li.8Na.4O3S/c1-2-18-62-29-14-3-10-25-33(29)41-45-37(25)47-42-35-27(12-5-16-31(35)64-20-8-23-67(56,57)58)39(49-42)51-44-36-28(13-6-17-32(36)65-21-9-24-68(59,60)61)40(52-44)50-43-34-26(38(46-41)48-43)11-4-15-30(34)63-19-7-22-66(53,54)55;50-62(51,52)20-6-17-59-28-14-3-11-25-31(28)40-45-36(25)43-34-23-9-1-2-10-24(23)35(42-34)44-39-32-26(12-4-15-29(32)60-18-7-21-63(53,54)55)37(46-39)48-41-33-27(38(47-40)49-41)13-5-16-30(33)61-19-8-22-64(56,57)58;1-2-16-50-21-12-14-27-29(19-21)37-43-33-25-10-5-3-8-23(25)32(39-33)42-36-28-15-13-22(51-17-7-18-52(47,48)49)20-30(28)38(46-36)44-34-26-11-6-4-9-24(26)31(40-34)41-35(27)45-37;47-51(48,49)22-15-17-28-30(19-22)38-43-34-26-13-7-6-12-25(26)32(41-34)39-31-23-10-4-5-11-24(23)33(40-31)42-35-27-16-14-21(50-20-8-2-1-3-9-20)18-29(27)37(44-35)45-36(28)46-38;;;;;;;;;;;;;;;;;4*1-4(2)3/h3-6,10-17H,1-2,7-9,18-24H2,(H3-2,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61);1-5,9-16H,6-8,17-22H2,(H3-2,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58);3-6,8-15,19-20H,1-2,7,16-18H2,(H-2,39,40,41,42,43,44,45,46,47,48,49);2-4,6-19H,(H-2,39,40,41,42,43,44,45,46,47,48,49);;;;;;;;;;;;;;;;;;;;/q-3;-2;-3;-4;4*+2;12*+1;;;;/p-8
InChIKeyBZLBXXRIJPHDGB-UHFFFAOYSA-F
MW4079.50 g/mol
LogP-18.77
Rot. Bonds44

About CID 158631980

CID 158631980 (PubChem CID 158631980) has the molecular formula C161H110Cu4Li4N32Na8O46S12 and a molecular weight of 4079.50 g/mol.

Molecular Properties

Compound NameCID 158631980
PubChem CID158631980
Molecular FormulaC161H110Cu4Li4N32Na8O46S12
Molecular Weight4079.50 g/mol
Exact Mass4074.09
IUPAC Name—
SMILESO=S(=O)([O-])CCCOc1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1cccc(OCCCS(=O)(=O)[O-])c1-3)c1cccc(OCCCS(=O)(=O)[O-])c21.O=S(=O)([O-])c1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccccc1-6)c1cc[c-]cc51)-c1ccc(Oc2cc[c-]cc2)cc1-4.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[CH2-]CCOc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccc(OCCCS(=O)(=O)[O-])cc1-3)c1ccccc21.[CH2-]CCOc1cccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c12)-c1cccc(OCCCS(=O)(=O)[O-])c1-6)c1cccc(OCCCS(=O)(=O)[O-])c51)-c1cccc(OCCCS(=O)(=O)[O-])c1-4.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Li+].[Li+].[Li+].[Li+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C44H39N8O13S3.C41H34N8O12S3.C38H27N8O5S.C38H18N8O4S.4Cu.4Li.8Na.4O3S/c1-2-18-62-29-14-3-10-25-33(29)41-45-37(25)47-42-35-27(12-5-16-31(35)64-20-8-23-67(56,57)58)39(49-42)51-44-36-28(13-6-17-32(36)65-21-9-24-68(59,60)61)40(52-44)50-43-34-26(38(46-41)48-43)11-4-15-30(34)63-19-7-22-66(53,54)55;50-62(51,52)20-6-17-59-28-14-3-11-25-31(28)40-45-36(25)43-34-23-9-1-2-10-24(23)35(42-34)44-39-32-26(12-4-15-29(32)60-18-7-21-63(53,54)55)37(46-39)48-41-33-27(38(47-40)49-41)13-5-16-30(33)61-19-8-22-64(56,57)58;1-2-16-50-21-12-14-27-29(19-21)37-43-33-25-10-5-3-8-23(25)32(39-33)42-36-28-15-13-22(51-17-7-18-52(47,48)49)20-30(28)38(46-36)44-34-26-11-6-4-9-24(26)31(40-34)41-35(27)45-37;47-51(48,49)22-15-17-28-30(19-22)38-43-34-26-13-7-6-12-25(26)32(41-34)39-31-23-10-4-5-11-24(23)33(40-31)42-35-27-16-14-21(50-20-8-2-1-3-9-20)18-29(27)37(44-35)45-36(28)46-38;;;;;;;;;;;;;;;;;4*1-4(2)3/h3-6,10-17H,1-2,7-9,18-24H2,(H3-2,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61);1-5,9-16H,6-8,17-22H2,(H3-2,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58);3-6,8-15,19-20H,1-2,7,16-18H2,(H-2,39,40,41,42,43,44,45,46,47,48,49);2-4,6-19H,(H-2,39,40,41,42,43,44,45,46,47,48,49);;;;;;;;;;;;;;;;;;;;/q-3;-2;-3;-4;4*+2;12*+1;;;;/p-8
InChIKeyBZLBXXRIJPHDGB-UHFFFAOYSA-F
XLogP-18.77
TPSA1176.90 Ų
H-Bond Donors
H-Bond Acceptors70
Rotatable Bonds44
Heavy Atoms267
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5004079.50
LogP ≤ 5-18.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1070

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Frequently Asked Questions

What is the IUPAC name of CID 158631980?
The IUPAC name of CID 158631980 (CID 158631980) is not available.
What is the SMILES notation for CID 158631980?
The canonical SMILES for CID 158631980 is O=S(=O)([O-])CCCOc1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1cccc(OCCCS(=O)(=O)[O-])c1-3)c1cccc(OCCCS(=O)(=O)[O-])c21.O=S(=O)([O-])c1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccccc1-6)c1cc[c-]cc51)-c1ccc(Oc2cc[c-]cc2)cc1-4.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[CH2-]CCOc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccc(OCCCS(=O)(=O)[O-])cc1-3)c1ccccc21.[CH2-]CCOc1cccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c12)-c1cccc(OCCCS(=O)(=O)[O-])c1-6)c1cccc(OCCCS(=O)(=O)[O-])c51)-c1cccc(OCCCS(=O)(=O)[O-])c1-4.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Li+].[Li+].[Li+].[Li+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of CID 158631980?
The InChIKey is BZLBXXRIJPHDGB-UHFFFAOYSA-F. The full InChI is InChI=1S/C44H39N8O13S3.C41H34N8O12S3.C38H27N8O5S.C38H18N8O4S.4Cu.4Li.8Na.4O3S/c1-2-18-62-29-14-3-10-25-33(29)41-45-37(25)47-42-35-27(12-5-16-31(35)64-20-8-23-67(56,57)58)39(49-42)51-44-36-28(13-6-17-32(36)65-21-9-24-68(59,60)61)40(52-44)50-43-34-26(38(46-41)48-43)11-4-15-30(34)63-19-7-22-66(53,54)55;50-62(51,52)20-6-17-59-28-14-3-11-25-31(28)40-45-36(25)43-34-23-9-1-2-10-24(23)35(42-34)44-39-32-26(12-4-15-29(32)60-18-7-21-63(53,54)55)37(46-39)48-41-33-27(38(47-40)49-41)13-5-16-30(33)61-19-8-22-64(56,57)58;1-2-16-50-21-12-14-27-29(19-21)37-43-33-25-10-5-3-8-23(25)32(39-33)42-36-28-15-13-22(51-17-7-18-52(47,48)49)20-30(28)38(46-36)44-34-26-11-6-4-9-24(26)31(40-34)41-35(27)45-37;47-51(48,49)22-15-17-28-30(19-22)38-43-34-26-13-7-6-12-25(26)32(41-34)39-31-23-10-4-5-11-24(23)33(40-31)42-35-27-16-14-21(50-20-8-2-1-3-9-20)18-29(27)37(44-35)45-36(28)46-38;;;;;;;;;;;;;;;;;4*1-4(2)3/h3-6,10-17H,1-2,7-9,18-24H2,(H3-2,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61);1-5,9-16H,6-8,17-22H2,(H3-2,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58);3-6,8-15,19-20H,1-2,7,16-18H2,(H-2,39,40,41,42,43,44,45,46,47,48,49);2-4,6-19H,(H-2,39,40,41,42,43,44,45,46,47,48,49);;;;;;;;;;;;;;;;;;;;/q-3;-2;-3;-4;4*+2;12*+1;;;;/p-8.
What are the key properties of CID 158631980?
CID 158631980 has a molecular weight of 4079.50 g/mol, XLogP of -18.77, 44 rotatable bonds, 0 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158631980 is sourced from PubChem (CID 158631980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).