CID 157384261

C113H66Au3N7O6Si2-4 — CID 157384261

IUPAC—
SMILESCN1c2cc3cccc(-c4[c-]oc5ccccc45)c3[c-]c2N(c2nc3c(-c4[c-]cccc4)coc3o2)c2ccccc21.[Au+3].[Au].[Au].[H]/[Si]=C(\c1ccccc1)c1coc2ccc(-n3c4[c-]c5c(-c6[c-]cccc6)cccc5cc4c4ccccc43)nc12.[c-]1c2c(cc3cccc(-c4ccccn4)c13)Oc1ccccc1N2c1[c-]c2c([Si](c3ccccc3)c3ccccc3)cccc2o1
InChIInChI=1S/C41H25N2O2Si.C36H20N3O3.C36H21N2OSi.3Au/c1-3-14-29(15-4-1)46(30-16-5-2-6-17-30)40-23-12-22-37-33(40)27-41(45-37)43-35-20-7-8-21-38(35)44-39-25-28-13-11-18-31(32(28)26-36(39)43)34-19-9-10-24-42-34;1-38-29-15-6-7-16-30(29)39(36-37-34-27(20-41-35(34)42-36)22-10-3-2-4-11-22)32-19-26-23(18-31(32)38)12-9-14-24(26)28-21-40-33-17-8-5-13-25(28)33;40-36(24-12-5-2-6-13-24)30-22-39-33-18-19-34(37-35(30)33)38-31-17-8-7-15-27(31)29-20-25-14-9-16-26(28(25)21-32(29)38)23-10-3-1-4-11-23;;;/h1-25H;2-10,12-18,20H,1H3;1-10,12-20,22,40H;;;/q-2;-3;-2;;;+3
InChIKeyLJMZAPMULOZPLY-UHFFFAOYSA-N
MW2264.89 g/mol
LogP25.75
Rot. Bonds12

About CID 157384261

CID 157384261 (PubChem CID 157384261) has the molecular formula C113H66Au3N7O6Si2-4 and a molecular weight of 2264.89 g/mol.

Molecular Properties

Compound NameCID 157384261
PubChem CID157384261
Molecular FormulaC113H66Au3N7O6Si2-4
Molecular Weight2264.89 g/mol
Exact Mass2263.36
IUPAC Name—
SMILESCN1c2cc3cccc(-c4[c-]oc5ccccc45)c3[c-]c2N(c2nc3c(-c4[c-]cccc4)coc3o2)c2ccccc21.[Au+3].[Au].[Au].[H]/[Si]=C(\c1ccccc1)c1coc2ccc(-n3c4[c-]c5c(-c6[c-]cccc6)cccc5cc4c4ccccc43)nc12.[c-]1c2c(cc3cccc(-c4ccccn4)c13)Oc1ccccc1N2c1[c-]c2c([Si](c3ccccc3)c3ccccc3)cccc2o1
InChIInChI=1S/C41H25N2O2Si.C36H20N3O3.C36H21N2OSi.3Au/c1-3-14-29(15-4-1)46(30-16-5-2-6-17-30)40-23-12-22-37-33(40)27-41(45-37)43-35-20-7-8-21-38(35)44-39-25-28-13-11-18-31(32(28)26-36(39)43)34-19-9-10-24-42-34;1-38-29-15-6-7-16-30(29)39(36-37-34-27(20-41-35(34)42-36)22-10-3-2-4-11-22)32-19-26-23(18-31(32)38)12-9-14-24(26)28-21-40-33-17-8-5-13-25(28)33;40-36(24-12-5-2-6-13-24)30-22-39-33-18-19-34(37-35(30)33)38-31-17-8-7-15-27(31)29-20-25-14-9-16-26(28(25)21-32(29)38)23-10-3-1-4-11-23;;;/h1-25H;2-10,12-18,20H,1H3;1-10,12-20,22,40H;;;/q-2;-3;-2;;;+3
InChIKeyLJMZAPMULOZPLY-UHFFFAOYSA-N
XLogP25.75
TPSA128.25 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002264.89
LogP ≤ 525.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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 157384261?
The IUPAC name of CID 157384261 (CID 157384261) is not available.
What is the SMILES notation for CID 157384261?
The canonical SMILES for CID 157384261 is CN1c2cc3cccc(-c4[c-]oc5ccccc45)c3[c-]c2N(c2nc3c(-c4[c-]cccc4)coc3o2)c2ccccc21.[Au+3].[Au].[Au].[H]/[Si]=C(\c1ccccc1)c1coc2ccc(-n3c4[c-]c5c(-c6[c-]cccc6)cccc5cc4c4ccccc43)nc12.[c-]1c2c(cc3cccc(-c4ccccn4)c13)Oc1ccccc1N2c1[c-]c2c([Si](c3ccccc3)c3ccccc3)cccc2o1.
What is the InChIKey of CID 157384261?
The InChIKey is LJMZAPMULOZPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N2O2Si.C36H20N3O3.C36H21N2OSi.3Au/c1-3-14-29(15-4-1)46(30-16-5-2-6-17-30)40-23-12-22-37-33(40)27-41(45-37)43-35-20-7-8-21-38(35)44-39-25-28-13-11-18-31(32(28)26-36(39)43)34-19-9-10-24-42-34;1-38-29-15-6-7-16-30(29)39(36-37-34-27(20-41-35(34)42-36)22-10-3-2-4-11-22)32-19-26-23(18-31(32)38)12-9-14-24(26)28-21-40-33-17-8-5-13-25(28)33;40-36(24-12-5-2-6-13-24)30-22-39-33-18-19-34(37-35(30)33)38-31-17-8-7-15-27(31)29-20-25-14-9-16-26(28(25)21-32(29)38)23-10-3-1-4-11-23;;;/h1-25H;2-10,12-18,20H,1H3;1-10,12-20,22,40H;;;/q-2;-3;-2;;;+3.
What are the key properties of CID 157384261?
CID 157384261 has a molecular weight of 2264.89 g/mol, XLogP of 25.75, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157384261 is sourced from PubChem (CID 157384261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).