CID 159398314

C86H63B3Li4N21O26S10 — CID 159398314

IUPAC—
SMILESCc1c(C#N)c(Nc2ccc(S(=O)(=O)[O-])cc2)nc(Nc2ccc(S(=O)(=O)[O-])cc2)c1NNc1nc(-c2ccc(NC(=O)c3c[c-]c[c-]c3)cc2)c(/N=N/c2ccccc2C#N)s1.Cc1cc(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)c1C#N.N#Cc1ccccc1/N=N/c1sc(N)nc1-c1ccc(NC(=O)c2cc(CS(=O)(=O)O)cc(CS(=O)(=O)O)c2)cc1.O=S(=O)=O.O=S(=O)=O.[B][B][B].[Li+].[Li+].[Li+].[Li+]
InChIInChI=1S/C42H29N11O7S3.C25H20N6O7S3.C19H16N4O6S2.B3.4Li.2O3S/c1-25-34(24-44)38(45-29-15-19-32(20-16-29)62(55,56)57)49-39(46-30-17-21-33(22-18-30)63(58,59)60)36(25)51-53-42-48-37(41(61-42)52-50-35-10-6-5-9-28(35)23-43)26-11-13-31(14-12-26)47-40(54)27-7-3-2-4-8-27;26-12-18-3-1-2-4-21(18)30-31-24-22(29-25(27)39-24)17-5-7-20(8-6-17)28-23(32)19-10-15(13-40(33,34)35)9-16(11-19)14-41(36,37)38;1-12-10-18(21-13-2-6-15(7-3-13)30(24,25)26)23-19(17(12)11-20)22-14-4-8-16(9-5-14)31(27,28)29;1-3-2;;;;;2*1-4(2)3/h2,5-22,51H,1H3,(H,47,54)(H,48,53)(H2,45,46,49)(H,55,56,57)(H,58,59,60);1-11H,13-14H2,(H2,27,29)(H,28,32)(H,33,34,35)(H,36,37,38);2-10H,1H3,(H2,21,22,23)(H,24,25,26)(H,27,28,29);;;;;;;/q-2;;;;4*+1;;/p-2/b52-50+;31-30+;;;;;;;;
InChIKeyULISVEOBJYDXNN-UHDPZUFCSA-L
MW2187.44 g/mol
LogP1.07
Rot. Bonds29

About CID 159398314

CID 159398314 (PubChem CID 159398314) has the molecular formula C86H63B3Li4N21O26S10 and a molecular weight of 2187.44 g/mol.

Molecular Properties

Compound NameCID 159398314
PubChem CID159398314
Molecular FormulaC86H63B3Li4N21O26S10
Molecular Weight2187.44 g/mol
Exact Mass2186.24
IUPAC Name—
SMILESCc1c(C#N)c(Nc2ccc(S(=O)(=O)[O-])cc2)nc(Nc2ccc(S(=O)(=O)[O-])cc2)c1NNc1nc(-c2ccc(NC(=O)c3c[c-]c[c-]c3)cc2)c(/N=N/c2ccccc2C#N)s1.Cc1cc(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)c1C#N.N#Cc1ccccc1/N=N/c1sc(N)nc1-c1ccc(NC(=O)c2cc(CS(=O)(=O)O)cc(CS(=O)(=O)O)c2)cc1.O=S(=O)=O.O=S(=O)=O.[B][B][B].[Li+].[Li+].[Li+].[Li+]
InChIInChI=1S/C42H29N11O7S3.C25H20N6O7S3.C19H16N4O6S2.B3.4Li.2O3S/c1-25-34(24-44)38(45-29-15-19-32(20-16-29)62(55,56)57)49-39(46-30-17-21-33(22-18-30)63(58,59)60)36(25)51-53-42-48-37(41(61-42)52-50-35-10-6-5-9-28(35)23-43)26-11-13-31(14-12-26)47-40(54)27-7-3-2-4-8-27;26-12-18-3-1-2-4-21(18)30-31-24-22(29-25(27)39-24)17-5-7-20(8-6-17)28-23(32)19-10-15(13-40(33,34)35)9-16(11-19)14-41(36,37)38;1-12-10-18(21-13-2-6-15(7-3-13)30(24,25)26)23-19(17(12)11-20)22-14-4-8-16(9-5-14)31(27,28)29;1-3-2;;;;;2*1-4(2)3/h2,5-22,51H,1H3,(H,47,54)(H,48,53)(H2,45,46,49)(H,55,56,57)(H,58,59,60);1-11H,13-14H2,(H2,27,29)(H,28,32)(H,33,34,35)(H,36,37,38);2-10H,1H3,(H2,21,22,23)(H,24,25,26)(H,27,28,29);;;;;;;/q-2;;;;4*+1;;/p-2/b52-50+;31-30+;;;;;;;;
InChIKeyULISVEOBJYDXNN-UHDPZUFCSA-L
XLogP1.07
TPSA786.86 Ų
H-Bond Donors13
H-Bond Acceptors43
Rotatable Bonds29
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002187.44
LogP ≤ 51.07
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159398314?
The IUPAC name of CID 159398314 (CID 159398314) is not available.
What is the SMILES notation for CID 159398314?
The canonical SMILES for CID 159398314 is Cc1c(C#N)c(Nc2ccc(S(=O)(=O)[O-])cc2)nc(Nc2ccc(S(=O)(=O)[O-])cc2)c1NNc1nc(-c2ccc(NC(=O)c3c[c-]c[c-]c3)cc2)c(/N=N/c2ccccc2C#N)s1.Cc1cc(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)c1C#N.N#Cc1ccccc1/N=N/c1sc(N)nc1-c1ccc(NC(=O)c2cc(CS(=O)(=O)O)cc(CS(=O)(=O)O)c2)cc1.O=S(=O)=O.O=S(=O)=O.[B][B][B].[Li+].[Li+].[Li+].[Li+].
What is the InChIKey of CID 159398314?
The InChIKey is ULISVEOBJYDXNN-UHDPZUFCSA-L. The full InChI is InChI=1S/C42H29N11O7S3.C25H20N6O7S3.C19H16N4O6S2.B3.4Li.2O3S/c1-25-34(24-44)38(45-29-15-19-32(20-16-29)62(55,56)57)49-39(46-30-17-21-33(22-18-30)63(58,59)60)36(25)51-53-42-48-37(41(61-42)52-50-35-10-6-5-9-28(35)23-43)26-11-13-31(14-12-26)47-40(54)27-7-3-2-4-8-27;26-12-18-3-1-2-4-21(18)30-31-24-22(29-25(27)39-24)17-5-7-20(8-6-17)28-23(32)19-10-15(13-40(33,34)35)9-16(11-19)14-41(36,37)38;1-12-10-18(21-13-2-6-15(7-3-13)30(24,25)26)23-19(17(12)11-20)22-14-4-8-16(9-5-14)31(27,28)29;1-3-2;;;;;2*1-4(2)3/h2,5-22,51H,1H3,(H,47,54)(H,48,53)(H2,45,46,49)(H,55,56,57)(H,58,59,60);1-11H,13-14H2,(H2,27,29)(H,28,32)(H,33,34,35)(H,36,37,38);2-10H,1H3,(H2,21,22,23)(H,24,25,26)(H,27,28,29);;;;;;;/q-2;;;;4*+1;;/p-2/b52-50+;31-30+;;;;;;;;.
What are the key properties of CID 159398314?
CID 159398314 has a molecular weight of 2187.44 g/mol, XLogP of 1.07, 29 rotatable bonds, 13 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159398314 is sourced from PubChem (CID 159398314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).