CID 158914222

C131H139B3N7O23S8Y2 — CID 158914222

IUPAC—
SMILESC.C.C.C.CNCc1ccccc1Cc1ccc2[nH]c(S(C)(=O)=O)cc2c1.COCc1ccccc1Cc1ccc2c(c1)cc(S(C)(=O)=O)n2S(=O)(=O)c1ccccc1.COCc1ccccc1Cc1ccc2c(c1)cc(SC)n2S(=O)(=O)c1ccccc1.COCc1ccccc1Cc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1.CS(=O)(=O)c1cc2cc(Cc3ccccc3C=O)ccc2[nH]1.CS(=O)(=O)c1cc2cc(Cc3ccccc3CO)ccc2[nH]1.O=C(O)/C=C/C(=O)O.[B][B][B].[Y].[Y]
InChIInChI=1S/C24H23NO5S2.C24H23NO3S2.C23H21NO3S.C18H20N2O2S.C17H17NO3S.C17H15NO3S.C4H4O4.4CH4.B3.2Y/c1-30-17-20-9-7-6-8-19(20)14-18-12-13-23-21(15-18)16-24(31(2,26)27)25(23)32(28,29)22-10-4-3-5-11-22;1-28-17-20-9-7-6-8-19(20)14-18-12-13-23-21(15-18)16-24(29-2)25(23)30(26,27)22-10-4-3-5-11-22;1-27-17-21-8-6-5-7-19(21)15-18-11-12-23-20(16-18)13-14-24(23)28(25,26)22-9-3-2-4-10-22;1-19-12-15-6-4-3-5-14(15)9-13-7-8-17-16(10-13)11-18(20-17)23(2,21)22;2*1-22(20,21)17-10-15-9-12(6-7-16(15)18-17)8-13-4-2-3-5-14(13)11-19;5-3(6)1-2-4(7)8;;;;;1-3-2;;/h3-13,15-16H,14,17H2,1-2H3;3-13,15-16H,14,17H2,1-2H3;2-14,16H,15,17H2,1H3;3-8,10-11,19-20H,9,12H2,1-2H3;2-7,9-10,18-19H,8,11H2,1H3;2-7,9-11,18H,8H2,1H3;1-2H,(H,5,6)(H,7,8);4*1H4;;;/b;;;;;;2-1+;;;;;;;
InChIKeyJYSCMOHVTITBPL-KQNVQDLYSA-N
MW2646.36 g/mol
LogP23.59
Rot. Bonds35

About CID 158914222

CID 158914222 (PubChem CID 158914222) has the molecular formula C131H139B3N7O23S8Y2 and a molecular weight of 2646.36 g/mol.

Molecular Properties

Compound NameCID 158914222
PubChem CID158914222
Molecular FormulaC131H139B3N7O23S8Y2
Molecular Weight2646.36 g/mol
Exact Mass2644.61
IUPAC Name—
SMILESC.C.C.C.CNCc1ccccc1Cc1ccc2[nH]c(S(C)(=O)=O)cc2c1.COCc1ccccc1Cc1ccc2c(c1)cc(S(C)(=O)=O)n2S(=O)(=O)c1ccccc1.COCc1ccccc1Cc1ccc2c(c1)cc(SC)n2S(=O)(=O)c1ccccc1.COCc1ccccc1Cc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1.CS(=O)(=O)c1cc2cc(Cc3ccccc3C=O)ccc2[nH]1.CS(=O)(=O)c1cc2cc(Cc3ccccc3CO)ccc2[nH]1.O=C(O)/C=C/C(=O)O.[B][B][B].[Y].[Y]
InChIInChI=1S/C24H23NO5S2.C24H23NO3S2.C23H21NO3S.C18H20N2O2S.C17H17NO3S.C17H15NO3S.C4H4O4.4CH4.B3.2Y/c1-30-17-20-9-7-6-8-19(20)14-18-12-13-23-21(15-18)16-24(31(2,26)27)25(23)32(28,29)22-10-4-3-5-11-22;1-28-17-20-9-7-6-8-19(20)14-18-12-13-23-21(15-18)16-24(29-2)25(23)30(26,27)22-10-4-3-5-11-22;1-27-17-21-8-6-5-7-19(21)15-18-11-12-23-20(16-18)13-14-24(23)28(25,26)22-9-3-2-4-10-22;1-19-12-15-6-4-3-5-14(15)9-13-7-8-17-16(10-13)11-18(20-17)23(2,21)22;2*1-22(20,21)17-10-15-9-12(6-7-16(15)18-17)8-13-4-2-3-5-14(13)11-19;5-3(6)1-2-4(7)8;;;;;1-3-2;;/h3-13,15-16H,14,17H2,1-2H3;3-13,15-16H,14,17H2,1-2H3;2-14,16H,15,17H2,1H3;3-8,10-11,19-20H,9,12H2,1-2H3;2-7,9-10,18-19H,8,11H2,1H3;2-7,9-11,18H,8H2,1H3;1-2H,(H,5,6)(H,7,8);4*1H4;;;/b;;;;;;2-1+;;;;;;;
InChIKeyJYSCMOHVTITBPL-KQNVQDLYSA-N
XLogP23.59
TPSA452.76 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds35
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002646.36
LogP ≤ 523.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 158914222 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158914222?
The IUPAC name of CID 158914222 (CID 158914222) is not available.
What is the SMILES notation for CID 158914222?
The canonical SMILES for CID 158914222 is C.C.C.C.CNCc1ccccc1Cc1ccc2[nH]c(S(C)(=O)=O)cc2c1.COCc1ccccc1Cc1ccc2c(c1)cc(S(C)(=O)=O)n2S(=O)(=O)c1ccccc1.COCc1ccccc1Cc1ccc2c(c1)cc(SC)n2S(=O)(=O)c1ccccc1.COCc1ccccc1Cc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1.CS(=O)(=O)c1cc2cc(Cc3ccccc3C=O)ccc2[nH]1.CS(=O)(=O)c1cc2cc(Cc3ccccc3CO)ccc2[nH]1.O=C(O)/C=C/C(=O)O.[B][B][B].[Y].[Y].
What is the InChIKey of CID 158914222?
The InChIKey is JYSCMOHVTITBPL-KQNVQDLYSA-N. The full InChI is InChI=1S/C24H23NO5S2.C24H23NO3S2.C23H21NO3S.C18H20N2O2S.C17H17NO3S.C17H15NO3S.C4H4O4.4CH4.B3.2Y/c1-30-17-20-9-7-6-8-19(20)14-18-12-13-23-21(15-18)16-24(31(2,26)27)25(23)32(28,29)22-10-4-3-5-11-22;1-28-17-20-9-7-6-8-19(20)14-18-12-13-23-21(15-18)16-24(29-2)25(23)30(26,27)22-10-4-3-5-11-22;1-27-17-21-8-6-5-7-19(21)15-18-11-12-23-20(16-18)13-14-24(23)28(25,26)22-9-3-2-4-10-22;1-19-12-15-6-4-3-5-14(15)9-13-7-8-17-16(10-13)11-18(20-17)23(2,21)22;2*1-22(20,21)17-10-15-9-12(6-7-16(15)18-17)8-13-4-2-3-5-14(13)11-19;5-3(6)1-2-4(7)8;;;;;1-3-2;;/h3-13,15-16H,14,17H2,1-2H3;3-13,15-16H,14,17H2,1-2H3;2-14,16H,15,17H2,1H3;3-8,10-11,19-20H,9,12H2,1-2H3;2-7,9-10,18-19H,8,11H2,1H3;2-7,9-11,18H,8H2,1H3;1-2H,(H,5,6)(H,7,8);4*1H4;;;/b;;;;;;2-1+;;;;;;;.
What are the key properties of CID 158914222?
CID 158914222 has a molecular weight of 2646.36 g/mol, XLogP of 23.59, 35 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158914222 is sourced from PubChem (CID 158914222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).