CID 157226217

C164H111N17O9Pd4SSi3- — CID 157226217

IUPAC—
SMILESCN1c2ccccc2N(c2nc3c(-c4[c-]cccc4)coc3o2)c2nc3c(-c4[c-]oc5ccccc45)cccc3cc21.Cc1[c-]n(-c2coc3oc(N(c4ccccc4)c4nc5c(ccc6c7ccccc7n([Si](c7ccccc7)c7ccccc7)c65)n4C)nc23)c(C)c1.Cn1c[c-]c(-c2csc3cc4c5ccccc5n(-c5[c-]c6c7c(oc6o5)C(C)(C)c5ccccc5C7(C)[Si](c5ccccc5)c5ccccc5)c4nc23)c1.[Pd+2].[Pd+2].[Pd].[Pd].c1ccc([Si](c2ccccc2)c2cccc3oc(N4c5ccccc5Oc5cc6cccc(-c7ccccn7)c6nc54)nc23)cc1
InChIInChI=1S/C47H34N3O2SSi.C43H32N6O2Si.C39H25N4O2Si.C35H20N4O3.4Pd/c1-46(2)36-20-12-13-21-37(36)47(3,54(30-15-7-5-8-16-30)31-17-9-6-10-18-31)41-34-26-40(51-45(34)52-43(41)46)50-38-22-14-11-19-32(38)33-25-39-42(48-44(33)50)35(28-53-39)29-23-24-49(4)27-29;1-28-25-29(2)47(26-28)37-27-50-41-39(37)45-43(51-41)48(30-15-7-4-8-16-30)42-44-38-36(46(42)3)24-23-34-33-21-13-14-22-35(33)49(40(34)38)52(31-17-9-5-10-18-31)32-19-11-6-12-20-32;1-3-14-27(15-4-1)46(28-16-5-2-6-17-28)35-23-12-22-33-37(35)42-39(45-33)43-31-20-7-8-21-32(31)44-34-25-26-13-11-18-29(36(26)41-38(34)43)30-19-9-10-24-40-30;1-38-27-15-6-7-16-28(27)39(35-37-32-25(19-41-34(32)42-35)21-10-3-2-4-11-21)33-29(38)18-22-12-9-14-24(31(22)36-33)26-20-40-30-17-8-5-13-23(26)30;;;;/h5-22,24-25,27-28H,1-4H3;4-25,27H,1-3H3;1-25H;2-10,12-19H,1H3;;;;/q-2;-1;;-2;;;2*+2
InChIKeyVHNXMPYZSDLYPQ-UHFFFAOYSA-N
MW3005.81 g/mol
LogP35.60
Rot. Bonds20

About CID 157226217

CID 157226217 (PubChem CID 157226217) has the molecular formula C164H111N17O9Pd4SSi3- and a molecular weight of 3005.81 g/mol.

Molecular Properties

Compound NameCID 157226217
PubChem CID157226217
Molecular FormulaC164H111N17O9Pd4SSi3-
Molecular Weight3005.81 g/mol
Exact Mass3001.39
IUPAC Name—
SMILESCN1c2ccccc2N(c2nc3c(-c4[c-]cccc4)coc3o2)c2nc3c(-c4[c-]oc5ccccc45)cccc3cc21.Cc1[c-]n(-c2coc3oc(N(c4ccccc4)c4nc5c(ccc6c7ccccc7n([Si](c7ccccc7)c7ccccc7)c65)n4C)nc23)c(C)c1.Cn1c[c-]c(-c2csc3cc4c5ccccc5n(-c5[c-]c6c7c(oc6o5)C(C)(C)c5ccccc5C7(C)[Si](c5ccccc5)c5ccccc5)c4nc23)c1.[Pd+2].[Pd+2].[Pd].[Pd].c1ccc([Si](c2ccccc2)c2cccc3oc(N4c5ccccc5Oc5cc6cccc(-c7ccccn7)c6nc54)nc23)cc1
InChIInChI=1S/C47H34N3O2SSi.C43H32N6O2Si.C39H25N4O2Si.C35H20N4O3.4Pd/c1-46(2)36-20-12-13-21-37(36)47(3,54(30-15-7-5-8-16-30)31-17-9-6-10-18-31)41-34-26-40(51-45(34)52-43(41)46)50-38-22-14-11-19-32(38)33-25-39-42(48-44(33)50)35(28-53-39)29-23-24-49(4)27-29;1-28-25-29(2)47(26-28)37-27-50-41-39(37)45-43(51-41)48(30-15-7-4-8-16-30)42-44-38-36(46(42)3)24-23-34-33-21-13-14-22-35(33)49(40(34)38)52(31-17-9-5-10-18-31)32-19-11-6-12-20-32;1-3-14-27(15-4-1)46(28-16-5-2-6-17-28)35-23-12-22-33-37(35)42-39(45-33)43-31-20-7-8-21-32(31)44-34-25-26-13-11-18-29(36(26)41-38(34)43)30-19-9-10-24-40-30;1-38-27-15-6-7-16-28(27)39(35-37-32-25(19-41-34(32)42-35)21-10-3-2-4-11-21)33-29(38)18-22-12-9-14-24(31(22)36-33)26-20-40-30-17-8-5-13-23(26)30;;;;/h5-22,24-25,27-28H,1-4H3;4-25,27H,1-3H3;1-25H;2-10,12-19H,1H3;;;;/q-2;-1;;-2;;;2*+2
InChIKeyVHNXMPYZSDLYPQ-UHFFFAOYSA-N
XLogP35.60
TPSA255.08 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds20
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003005.81
LogP ≤ 535.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157226217?
The IUPAC name of CID 157226217 (CID 157226217) is not available.
What is the SMILES notation for CID 157226217?
The canonical SMILES for CID 157226217 is CN1c2ccccc2N(c2nc3c(-c4[c-]cccc4)coc3o2)c2nc3c(-c4[c-]oc5ccccc45)cccc3cc21.Cc1[c-]n(-c2coc3oc(N(c4ccccc4)c4nc5c(ccc6c7ccccc7n([Si](c7ccccc7)c7ccccc7)c65)n4C)nc23)c(C)c1.Cn1c[c-]c(-c2csc3cc4c5ccccc5n(-c5[c-]c6c7c(oc6o5)C(C)(C)c5ccccc5C7(C)[Si](c5ccccc5)c5ccccc5)c4nc23)c1.[Pd+2].[Pd+2].[Pd].[Pd].c1ccc([Si](c2ccccc2)c2cccc3oc(N4c5ccccc5Oc5cc6cccc(-c7ccccn7)c6nc54)nc23)cc1.
What is the InChIKey of CID 157226217?
The InChIKey is VHNXMPYZSDLYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N3O2SSi.C43H32N6O2Si.C39H25N4O2Si.C35H20N4O3.4Pd/c1-46(2)36-20-12-13-21-37(36)47(3,54(30-15-7-5-8-16-30)31-17-9-6-10-18-31)41-34-26-40(51-45(34)52-43(41)46)50-38-22-14-11-19-32(38)33-25-39-42(48-44(33)50)35(28-53-39)29-23-24-49(4)27-29;1-28-25-29(2)47(26-28)37-27-50-41-39(37)45-43(51-41)48(30-15-7-4-8-16-30)42-44-38-36(46(42)3)24-23-34-33-21-13-14-22-35(33)49(40(34)38)52(31-17-9-5-10-18-31)32-19-11-6-12-20-32;1-3-14-27(15-4-1)46(28-16-5-2-6-17-28)35-23-12-22-33-37(35)42-39(45-33)43-31-20-7-8-21-32(31)44-34-25-26-13-11-18-29(36(26)41-38(34)43)30-19-9-10-24-40-30;1-38-27-15-6-7-16-28(27)39(35-37-32-25(19-41-34(32)42-35)21-10-3-2-4-11-21)33-29(38)18-22-12-9-14-24(31(22)36-33)26-20-40-30-17-8-5-13-23(26)30;;;;/h5-22,24-25,27-28H,1-4H3;4-25,27H,1-3H3;1-25H;2-10,12-19H,1H3;;;;/q-2;-1;;-2;;;2*+2.
What are the key properties of CID 157226217?
CID 157226217 has a molecular weight of 3005.81 g/mol, XLogP of 35.60, 20 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157226217 is sourced from PubChem (CID 157226217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).