CID 157175907

C259H161N21O2Pd5S2Si5 — CID 157175907

IUPAC—
SMILESCC1(C)c2ccccc2N(c2ccccc2)c2ccc3c(c21)c1ccc([Si](c2[c-]c4c(cc2)c2ccccc2n2ccnc42)(c2ccccc2)c2ccccc2)[c-]c1n3-c1ccccn1.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[c-]1c([Si](c2[c-]c3c(cc2)c2c4c(ccc2n3-c2ccccn2)oc2ccccc24)(c2ccccc2)c2ccccc2)ccc2c1c1nccn1c1ccccc21.[c-]1c([Si](c2[c-]c3c(cc2)c2c4c(ccc2n3-c2ccccn2)sc2ccccc24)(c2ccccc2)c2ccccc2)ccc2c1c1nccn1c1ccccc21.[c-]1c([Si](c2[c-]c3c(cc2)c2c4oc5ccccc5c4ccc2n3-c2ccccn2)(c2ccccc2)c2ccccc2)ccc2c1c1nccn1c1ccccc21.[c-]1c([Si](c2[c-]c3c(cc2)c2c4sc5ccccc5c4ccc2n3-c2ccccn2)(c2ccccc2)c2ccccc2)ccc2c1c1nccn1c1ccccc21
InChIInChI=1S/C59H41N5Si.2C50H30N4OSi.2C50H30N4SSi.5Pd/c1-59(2)49-25-13-15-27-51(49)63(40-18-6-3-7-19-40)53-34-33-52-56(57(53)59)47-32-30-44(39-54(47)64(52)55-28-16-17-35-60-55)65(41-20-8-4-9-21-41,42-22-10-5-11-23-42)43-29-31-45-46-24-12-14-26-50(46)62-37-36-61-58(62)48(45)38-43;1-3-13-33(14-4-1)56(34-15-5-2-6-16-34,35-22-24-37-38-17-7-9-19-42(38)53-30-29-52-50(53)41(37)31-35)36-23-25-39-44(32-36)54(47-21-11-12-28-51-47)43-26-27-46-49(48(39)43)40-18-8-10-20-45(40)55-46;1-3-13-33(14-4-1)56(34-15-5-2-6-16-34,35-22-24-37-38-17-7-9-19-43(38)53-30-29-52-50(53)42(37)31-35)36-23-25-41-45(32-36)54(47-21-11-12-28-51-47)44-27-26-40-39-18-8-10-20-46(39)55-49(40)48(41)44;1-3-13-33(14-4-1)56(34-15-5-2-6-16-34,35-22-24-37-38-17-7-9-19-42(38)53-30-29-52-50(53)41(37)31-35)36-23-25-39-44(32-36)54(47-21-11-12-28-51-47)43-26-27-46-49(48(39)43)40-18-8-10-20-45(40)55-46;1-3-13-33(14-4-1)56(34-15-5-2-6-16-34,35-22-24-37-38-17-7-9-19-43(38)53-30-29-52-50(53)42(37)31-35)36-23-25-41-45(32-36)54(47-21-11-12-28-51-47)44-27-26-40-39-18-8-10-20-46(39)55-49(40)48(41)44;;;;;/h3-37H,1-2H3;4*1-30H;;;;;/q5*-2;5*+2
InChIKeyNBMBDXKPCWCORP-UHFFFAOYSA-N
MW4335.95 g/mol
LogP48.18
Rot. Bonds26

About CID 157175907

CID 157175907 (PubChem CID 157175907) has the molecular formula C259H161N21O2Pd5S2Si5 and a molecular weight of 4335.95 g/mol.

Molecular Properties

Compound NameCID 157175907
PubChem CID157175907
Molecular FormulaC259H161N21O2Pd5S2Si5
Molecular Weight4335.95 g/mol
Exact Mass4329.66
IUPAC Name—
SMILESCC1(C)c2ccccc2N(c2ccccc2)c2ccc3c(c21)c1ccc([Si](c2[c-]c4c(cc2)c2ccccc2n2ccnc42)(c2ccccc2)c2ccccc2)[c-]c1n3-c1ccccn1.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[c-]1c([Si](c2[c-]c3c(cc2)c2c4c(ccc2n3-c2ccccn2)oc2ccccc24)(c2ccccc2)c2ccccc2)ccc2c1c1nccn1c1ccccc21.[c-]1c([Si](c2[c-]c3c(cc2)c2c4c(ccc2n3-c2ccccn2)sc2ccccc24)(c2ccccc2)c2ccccc2)ccc2c1c1nccn1c1ccccc21.[c-]1c([Si](c2[c-]c3c(cc2)c2c4oc5ccccc5c4ccc2n3-c2ccccn2)(c2ccccc2)c2ccccc2)ccc2c1c1nccn1c1ccccc21.[c-]1c([Si](c2[c-]c3c(cc2)c2c4sc5ccccc5c4ccc2n3-c2ccccn2)(c2ccccc2)c2ccccc2)ccc2c1c1nccn1c1ccccc21
InChIInChI=1S/C59H41N5Si.2C50H30N4OSi.2C50H30N4SSi.5Pd/c1-59(2)49-25-13-15-27-51(49)63(40-18-6-3-7-19-40)53-34-33-52-56(57(53)59)47-32-30-44(39-54(47)64(52)55-28-16-17-35-60-55)65(41-20-8-4-9-21-41,42-22-10-5-11-23-42)43-29-31-45-46-24-12-14-26-50(46)62-37-36-61-58(62)48(45)38-43;1-3-13-33(14-4-1)56(34-15-5-2-6-16-34,35-22-24-37-38-17-7-9-19-42(38)53-30-29-52-50(53)41(37)31-35)36-23-25-39-44(32-36)54(47-21-11-12-28-51-47)43-26-27-46-49(48(39)43)40-18-8-10-20-45(40)55-46;1-3-13-33(14-4-1)56(34-15-5-2-6-16-34,35-22-24-37-38-17-7-9-19-43(38)53-30-29-52-50(53)42(37)31-35)36-23-25-41-45(32-36)54(47-21-11-12-28-51-47)44-27-26-40-39-18-8-10-20-46(39)55-49(40)48(41)44;1-3-13-33(14-4-1)56(34-15-5-2-6-16-34,35-22-24-37-38-17-7-9-19-42(38)53-30-29-52-50(53)41(37)31-35)36-23-25-39-44(32-36)54(47-21-11-12-28-51-47)43-26-27-46-49(48(39)43)40-18-8-10-20-45(40)55-46;1-3-13-33(14-4-1)56(34-15-5-2-6-16-34,35-22-24-37-38-17-7-9-19-43(38)53-30-29-52-50(53)42(37)31-35)36-23-25-41-45(32-36)54(47-21-11-12-28-51-47)44-27-26-40-39-18-8-10-20-46(39)55-49(40)48(41)44;;;;;/h3-37H,1-2H3;4*1-30H;;;;;/q5*-2;5*+2
InChIKeyNBMBDXKPCWCORP-UHFFFAOYSA-N
XLogP48.18
TPSA205.12 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds26
Heavy Atoms294
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004335.95
LogP ≤ 548.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

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Frequently Asked Questions

What is the IUPAC name of CID 157175907?
The IUPAC name of CID 157175907 (CID 157175907) is not available.
What is the SMILES notation for CID 157175907?
The canonical SMILES for CID 157175907 is CC1(C)c2ccccc2N(c2ccccc2)c2ccc3c(c21)c1ccc([Si](c2[c-]c4c(cc2)c2ccccc2n2ccnc42)(c2ccccc2)c2ccccc2)[c-]c1n3-c1ccccn1.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[c-]1c([Si](c2[c-]c3c(cc2)c2c4c(ccc2n3-c2ccccn2)oc2ccccc24)(c2ccccc2)c2ccccc2)ccc2c1c1nccn1c1ccccc21.[c-]1c([Si](c2[c-]c3c(cc2)c2c4c(ccc2n3-c2ccccn2)sc2ccccc24)(c2ccccc2)c2ccccc2)ccc2c1c1nccn1c1ccccc21.[c-]1c([Si](c2[c-]c3c(cc2)c2c4oc5ccccc5c4ccc2n3-c2ccccn2)(c2ccccc2)c2ccccc2)ccc2c1c1nccn1c1ccccc21.[c-]1c([Si](c2[c-]c3c(cc2)c2c4sc5ccccc5c4ccc2n3-c2ccccn2)(c2ccccc2)c2ccccc2)ccc2c1c1nccn1c1ccccc21.
What is the InChIKey of CID 157175907?
The InChIKey is NBMBDXKPCWCORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H41N5Si.2C50H30N4OSi.2C50H30N4SSi.5Pd/c1-59(2)49-25-13-15-27-51(49)63(40-18-6-3-7-19-40)53-34-33-52-56(57(53)59)47-32-30-44(39-54(47)64(52)55-28-16-17-35-60-55)65(41-20-8-4-9-21-41,42-22-10-5-11-23-42)43-29-31-45-46-24-12-14-26-50(46)62-37-36-61-58(62)48(45)38-43;1-3-13-33(14-4-1)56(34-15-5-2-6-16-34,35-22-24-37-38-17-7-9-19-42(38)53-30-29-52-50(53)41(37)31-35)36-23-25-39-44(32-36)54(47-21-11-12-28-51-47)43-26-27-46-49(48(39)43)40-18-8-10-20-45(40)55-46;1-3-13-33(14-4-1)56(34-15-5-2-6-16-34,35-22-24-37-38-17-7-9-19-43(38)53-30-29-52-50(53)42(37)31-35)36-23-25-41-45(32-36)54(47-21-11-12-28-51-47)44-27-26-40-39-18-8-10-20-46(39)55-49(40)48(41)44;1-3-13-33(14-4-1)56(34-15-5-2-6-16-34,35-22-24-37-38-17-7-9-19-42(38)53-30-29-52-50(53)41(37)31-35)36-23-25-39-44(32-36)54(47-21-11-12-28-51-47)43-26-27-46-49(48(39)43)40-18-8-10-20-45(40)55-46;1-3-13-33(14-4-1)56(34-15-5-2-6-16-34,35-22-24-37-38-17-7-9-19-43(38)53-30-29-52-50(53)42(37)31-35)36-23-25-41-45(32-36)54(47-21-11-12-28-51-47)44-27-26-40-39-18-8-10-20-46(39)55-49(40)48(41)44;;;;;/h3-37H,1-2H3;4*1-30H;;;;;/q5*-2;5*+2.
What are the key properties of CID 157175907?
CID 157175907 has a molecular weight of 4335.95 g/mol, XLogP of 48.18, 26 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157175907 is sourced from PubChem (CID 157175907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).