CID 157330307

C191H127Ag2Au3N19O6PtSSi2-9 — CID 157330307

IUPAC—
SMILESCN1c2ccc(-c3cn(C)c4c3[cH-]c[n+]4C)[c-]c2N(c2nc3c4c(ccc3o2)Nc2ccccc2N4[Si](c2ccccc2)c2ccccc2)c2ccccc21.C[C-]1c2ccccc2C(C)(C)c2oc3oc(-n4c5ccccc5c5cc6scc(-c7[c-]cn(C)c7)c6nc54)[c-]c3c21.Cn1[c-]c(-c2nc3c(ccn3-c3[c-]c(-n4[c-]ccc4)ccc3)o2)c2ccccc21.[Ag].[Ag].[Au+3].[Au].[Au].[Pt+2].[c-]1ccccc1.[c-]1ccccc1.[c-]1ccccc1-c1[c-]c2c(cc1)c1ccccc1n2-c1cccc(-c2[c-]cccc2)n1.[c-]1coc2cccc(-c3ccc4c5ccccc5n(-c5[c-]c6c(ccc7c8ccccc8n([Si](c8ccccc8)c8ccccc8)c67)o5)c4n3)c12
InChIInChI=1S/C46H35N7OSi.C45H26N3O2Si.C35H24N3O2S.C29H17N2.C24H15N4O.2C6H5.2Ag.3Au.Pt/c1-49-27-26-33-34(29-50(2)45(33)49)30-22-24-39-41(28-30)52(40-21-13-12-20-38(40)51(39)3)46-48-43-42(54-46)25-23-36-44(43)53(37-19-11-10-18-35(37)47-36)55(31-14-6-4-7-15-31)32-16-8-5-9-17-32;1-3-12-29(13-4-1)51(30-14-5-2-6-15-30)48-40-20-10-8-16-32(40)35-23-25-42-37(44(35)48)28-43(50-42)47-39-19-9-7-17-33(39)36-22-24-38(46-45(36)47)31-18-11-21-41-34(31)26-27-49-41;1-19-21-9-5-7-11-26(21)35(2,3)32-30(19)24-16-29(39-34(24)40-32)38-27-12-8-6-10-22(27)23-15-28-31(36-33(23)38)25(18-41-28)20-13-14-37(4)17-20;1-3-10-21(11-4-1)23-18-19-25-24-14-7-8-16-27(24)31(28(25)20-23)29-17-9-15-26(30-29)22-12-5-2-6-13-22;1-26-16-20(19-9-2-3-10-21(19)26)24-25-23-22(29-24)11-14-28(23)18-8-6-7-17(15-18)27-12-4-5-13-27;2*1-2-4-6-5-3-1;;;;;;/h4-27,29,47H,1-3H3;1-25,27H;5-12,14-15,17-18H,1-4H3;1-10,12,14-19H;2-12,14H,1H3;2*1-5H;;;;;;/q-1;-2;3*-3;2*-1;;;;;+3;+2
InChIKeyZCLVFDUKBODLKY-UHFFFAOYSA-N
MW3874.20 g/mol
LogP42.39
Rot. Bonds18

About CID 157330307

CID 157330307 (PubChem CID 157330307) has the molecular formula C191H127Ag2Au3N19O6PtSSi2-9 and a molecular weight of 3874.20 g/mol.

Molecular Properties

Compound NameCID 157330307
PubChem CID157330307
Molecular FormulaC191H127Ag2Au3N19O6PtSSi2-9
Molecular Weight3874.20 g/mol
Exact Mass3869.63
IUPAC Name—
SMILESCN1c2ccc(-c3cn(C)c4c3[cH-]c[n+]4C)[c-]c2N(c2nc3c4c(ccc3o2)Nc2ccccc2N4[Si](c2ccccc2)c2ccccc2)c2ccccc21.C[C-]1c2ccccc2C(C)(C)c2oc3oc(-n4c5ccccc5c5cc6scc(-c7[c-]cn(C)c7)c6nc54)[c-]c3c21.Cn1[c-]c(-c2nc3c(ccn3-c3[c-]c(-n4[c-]ccc4)ccc3)o2)c2ccccc21.[Ag].[Ag].[Au+3].[Au].[Au].[Pt+2].[c-]1ccccc1.[c-]1ccccc1.[c-]1ccccc1-c1[c-]c2c(cc1)c1ccccc1n2-c1cccc(-c2[c-]cccc2)n1.[c-]1coc2cccc(-c3ccc4c5ccccc5n(-c5[c-]c6c(ccc7c8ccccc8n([Si](c8ccccc8)c8ccccc8)c67)o5)c4n3)c12
InChIInChI=1S/C46H35N7OSi.C45H26N3O2Si.C35H24N3O2S.C29H17N2.C24H15N4O.2C6H5.2Ag.3Au.Pt/c1-49-27-26-33-34(29-50(2)45(33)49)30-22-24-39-41(28-30)52(40-21-13-12-20-38(40)51(39)3)46-48-43-42(54-46)25-23-36-44(43)53(37-19-11-10-18-35(37)47-36)55(31-14-6-4-7-15-31)32-16-8-5-9-17-32;1-3-12-29(13-4-1)51(30-14-5-2-6-15-30)48-40-20-10-8-16-32(40)35-23-25-42-37(44(35)48)28-43(50-42)47-39-19-9-7-17-33(39)36-22-24-38(46-45(36)47)31-18-11-21-41-34(31)26-27-49-41;1-19-21-9-5-7-11-26(21)35(2,3)32-30(19)24-16-29(39-34(24)40-32)38-27-12-8-6-10-22(27)23-15-28-31(36-33(23)38)25(18-41-28)20-13-14-37(4)17-20;1-3-10-21(11-4-1)23-18-19-25-24-14-7-8-16-27(24)31(28(25)20-23)29-17-9-15-26(30-29)22-12-5-2-6-13-22;1-26-16-20(19-9-2-3-10-21(19)26)24-25-23-22(29-24)11-14-28(23)18-8-6-7-17(15-18)27-12-4-5-13-27;2*1-2-4-6-5-3-1;;;;;;/h4-27,29,47H,1-3H3;1-25,27H;5-12,14-15,17-18H,1-4H3;1-10,12,14-19H;2-12,14H,1H3;2*1-5H;;;;;;/q-1;-2;3*-3;2*-1;;;;;+3;+2
InChIKeyZCLVFDUKBODLKY-UHFFFAOYSA-N
XLogP42.39
TPSA213.29 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms225
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003874.20
LogP ≤ 542.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157330307?
The IUPAC name of CID 157330307 (CID 157330307) is not available.
What is the SMILES notation for CID 157330307?
The canonical SMILES for CID 157330307 is CN1c2ccc(-c3cn(C)c4c3[cH-]c[n+]4C)[c-]c2N(c2nc3c4c(ccc3o2)Nc2ccccc2N4[Si](c2ccccc2)c2ccccc2)c2ccccc21.C[C-]1c2ccccc2C(C)(C)c2oc3oc(-n4c5ccccc5c5cc6scc(-c7[c-]cn(C)c7)c6nc54)[c-]c3c21.Cn1[c-]c(-c2nc3c(ccn3-c3[c-]c(-n4[c-]ccc4)ccc3)o2)c2ccccc21.[Ag].[Ag].[Au+3].[Au].[Au].[Pt+2].[c-]1ccccc1.[c-]1ccccc1.[c-]1ccccc1-c1[c-]c2c(cc1)c1ccccc1n2-c1cccc(-c2[c-]cccc2)n1.[c-]1coc2cccc(-c3ccc4c5ccccc5n(-c5[c-]c6c(ccc7c8ccccc8n([Si](c8ccccc8)c8ccccc8)c67)o5)c4n3)c12.
What is the InChIKey of CID 157330307?
The InChIKey is ZCLVFDUKBODLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35N7OSi.C45H26N3O2Si.C35H24N3O2S.C29H17N2.C24H15N4O.2C6H5.2Ag.3Au.Pt/c1-49-27-26-33-34(29-50(2)45(33)49)30-22-24-39-41(28-30)52(40-21-13-12-20-38(40)51(39)3)46-48-43-42(54-46)25-23-36-44(43)53(37-19-11-10-18-35(37)47-36)55(31-14-6-4-7-15-31)32-16-8-5-9-17-32;1-3-12-29(13-4-1)51(30-14-5-2-6-15-30)48-40-20-10-8-16-32(40)35-23-25-42-37(44(35)48)28-43(50-42)47-39-19-9-7-17-33(39)36-22-24-38(46-45(36)47)31-18-11-21-41-34(31)26-27-49-41;1-19-21-9-5-7-11-26(21)35(2,3)32-30(19)24-16-29(39-34(24)40-32)38-27-12-8-6-10-22(27)23-15-28-31(36-33(23)38)25(18-41-28)20-13-14-37(4)17-20;1-3-10-21(11-4-1)23-18-19-25-24-14-7-8-16-27(24)31(28(25)20-23)29-17-9-15-26(30-29)22-12-5-2-6-13-22;1-26-16-20(19-9-2-3-10-21(19)26)24-25-23-22(29-24)11-14-28(23)18-8-6-7-17(15-18)27-12-4-5-13-27;2*1-2-4-6-5-3-1;;;;;;/h4-27,29,47H,1-3H3;1-25,27H;5-12,14-15,17-18H,1-4H3;1-10,12,14-19H;2-12,14H,1H3;2*1-5H;;;;;;/q-1;-2;3*-3;2*-1;;;;;+3;+2.
What are the key properties of CID 157330307?
CID 157330307 has a molecular weight of 3874.20 g/mol, XLogP of 42.39, 18 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157330307 is sourced from PubChem (CID 157330307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).