CID 157174246

C196H128N16O2Pd4S2Si4 — CID 157174246

IUPAC—
SMILESCn1c(-c2[c-]c([Si](c3ccccc3)(c3ccccc3)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4c3oc3ccccc34)ccc2)nc2ccccc21.Cn1c(-c2[c-]c([Si](c3ccccc3)(c3ccccc3)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4c3sc3ccccc34)ccc2)nc2ccccc21.Cn1c(-c2[c-]c([Si](c3ccccc3)(c3ccccc3)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4oc5ccccc5c34)ccc2)nc2ccccc21.Cn1c(-c2[c-]c([Si](c3ccccc3)(c3ccccc3)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4sc5ccccc5c34)ccc2)nc2ccccc21.[Pd+2].[Pd+2].[Pd+2].[Pd+2]
InChIInChI=1S/2C49H32N4OSi.2C49H32N4SSi.4Pd/c1-52-41-27-12-10-25-39(41)51-49(52)33-17-16-22-36(31-33)55(34-18-4-2-5-19-34,35-20-6-3-7-21-35)44-32-42-46(47-38-24-9-13-28-43(38)54-48(44)47)37-23-8-11-26-40(37)53(42)45-29-14-15-30-50-45;1-52-41-27-12-10-25-39(41)51-49(52)33-17-16-22-36(31-33)55(34-18-4-2-5-19-34,35-20-6-3-7-21-35)44-32-42-46(48-47(44)38-24-9-13-28-43(38)54-48)37-23-8-11-26-40(37)53(42)45-29-14-15-30-50-45;1-52-41-27-12-10-25-39(41)51-49(52)33-17-16-22-36(31-33)55(34-18-4-2-5-19-34,35-20-6-3-7-21-35)44-32-42-46(47-38-24-9-13-28-43(38)54-48(44)47)37-23-8-11-26-40(37)53(42)45-29-14-15-30-50-45;1-52-41-27-12-10-25-39(41)51-49(52)33-17-16-22-36(31-33)55(34-18-4-2-5-19-34,35-20-6-3-7-21-35)44-32-42-46(48-47(44)38-24-9-13-28-43(38)54-48)37-23-8-11-26-40(37)53(42)45-29-14-15-30-50-45;;;;/h4*2-30H,1H3;;;;/q4*-2;4*+2
InChIKeyNRBSYIDUOFMSRS-UHFFFAOYSA-N
MW3341.45 g/mol
LogP35.37
Rot. Bonds24

About CID 157174246

CID 157174246 (PubChem CID 157174246) has the molecular formula C196H128N16O2Pd4S2Si4 and a molecular weight of 3341.45 g/mol.

Molecular Properties

Compound NameCID 157174246
PubChem CID157174246
Molecular FormulaC196H128N16O2Pd4S2Si4
Molecular Weight3341.45 g/mol
Exact Mass3336.51
IUPAC Name—
SMILESCn1c(-c2[c-]c([Si](c3ccccc3)(c3ccccc3)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4c3oc3ccccc34)ccc2)nc2ccccc21.Cn1c(-c2[c-]c([Si](c3ccccc3)(c3ccccc3)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4c3sc3ccccc34)ccc2)nc2ccccc21.Cn1c(-c2[c-]c([Si](c3ccccc3)(c3ccccc3)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4oc5ccccc5c34)ccc2)nc2ccccc21.Cn1c(-c2[c-]c([Si](c3ccccc3)(c3ccccc3)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4sc5ccccc5c34)ccc2)nc2ccccc21.[Pd+2].[Pd+2].[Pd+2].[Pd+2]
InChIInChI=1S/2C49H32N4OSi.2C49H32N4SSi.4Pd/c1-52-41-27-12-10-25-39(41)51-49(52)33-17-16-22-36(31-33)55(34-18-4-2-5-19-34,35-20-6-3-7-21-35)44-32-42-46(47-38-24-9-13-28-43(38)54-48(44)47)37-23-8-11-26-40(37)53(42)45-29-14-15-30-50-45;1-52-41-27-12-10-25-39(41)51-49(52)33-17-16-22-36(31-33)55(34-18-4-2-5-19-34,35-20-6-3-7-21-35)44-32-42-46(48-47(44)38-24-9-13-28-43(38)54-48)37-23-8-11-26-40(37)53(42)45-29-14-15-30-50-45;1-52-41-27-12-10-25-39(41)51-49(52)33-17-16-22-36(31-33)55(34-18-4-2-5-19-34,35-20-6-3-7-21-35)44-32-42-46(47-38-24-9-13-28-43(38)54-48(44)47)37-23-8-11-26-40(37)53(42)45-29-14-15-30-50-45;1-52-41-27-12-10-25-39(41)51-49(52)33-17-16-22-36(31-33)55(34-18-4-2-5-19-34,35-20-6-3-7-21-35)44-32-42-46(48-47(44)38-24-9-13-28-43(38)54-48)37-23-8-11-26-40(37)53(42)45-29-14-15-30-50-45;;;;/h4*2-30H,1H3;;;;/q4*-2;4*+2
InChIKeyNRBSYIDUOFMSRS-UHFFFAOYSA-N
XLogP35.37
TPSA168.84 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms224
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003341.45
LogP ≤ 535.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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 157174246?
The IUPAC name of CID 157174246 (CID 157174246) is not available.
What is the SMILES notation for CID 157174246?
The canonical SMILES for CID 157174246 is Cn1c(-c2[c-]c([Si](c3ccccc3)(c3ccccc3)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4c3oc3ccccc34)ccc2)nc2ccccc21.Cn1c(-c2[c-]c([Si](c3ccccc3)(c3ccccc3)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4c3sc3ccccc34)ccc2)nc2ccccc21.Cn1c(-c2[c-]c([Si](c3ccccc3)(c3ccccc3)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4oc5ccccc5c34)ccc2)nc2ccccc21.Cn1c(-c2[c-]c([Si](c3ccccc3)(c3ccccc3)c3[c-]c4c(c5ccccc5n4-c4ccccn4)c4sc5ccccc5c34)ccc2)nc2ccccc21.[Pd+2].[Pd+2].[Pd+2].[Pd+2].
What is the InChIKey of CID 157174246?
The InChIKey is NRBSYIDUOFMSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C49H32N4OSi.2C49H32N4SSi.4Pd/c1-52-41-27-12-10-25-39(41)51-49(52)33-17-16-22-36(31-33)55(34-18-4-2-5-19-34,35-20-6-3-7-21-35)44-32-42-46(47-38-24-9-13-28-43(38)54-48(44)47)37-23-8-11-26-40(37)53(42)45-29-14-15-30-50-45;1-52-41-27-12-10-25-39(41)51-49(52)33-17-16-22-36(31-33)55(34-18-4-2-5-19-34,35-20-6-3-7-21-35)44-32-42-46(48-47(44)38-24-9-13-28-43(38)54-48)37-23-8-11-26-40(37)53(42)45-29-14-15-30-50-45;1-52-41-27-12-10-25-39(41)51-49(52)33-17-16-22-36(31-33)55(34-18-4-2-5-19-34,35-20-6-3-7-21-35)44-32-42-46(47-38-24-9-13-28-43(38)54-48(44)47)37-23-8-11-26-40(37)53(42)45-29-14-15-30-50-45;1-52-41-27-12-10-25-39(41)51-49(52)33-17-16-22-36(31-33)55(34-18-4-2-5-19-34,35-20-6-3-7-21-35)44-32-42-46(48-47(44)38-24-9-13-28-43(38)54-48)37-23-8-11-26-40(37)53(42)45-29-14-15-30-50-45;;;;/h4*2-30H,1H3;;;;/q4*-2;4*+2.
What are the key properties of CID 157174246?
CID 157174246 has a molecular weight of 3341.45 g/mol, XLogP of 35.37, 24 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157174246 is sourced from PubChem (CID 157174246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).