CID 157376069

C157H99Ag4N12O8PSi2-8 — CID 157376069

IUPAC—
SMILESCN1c2cc3cccc(-c4[c-]oc5ccccc45)c3[c-]c2N(c2nc3c(-c4[c-]cccc4)coc3o2)c2ccccc21.Cc1[c-]n(-c2coc3oc(N(c4ccccc4)c4nc5c(ccc6c7ccccc7n([Si](c7ccccc7)c7ccccc7)c65)n4C)[c-]c23)c(C)c1.[Ag].[Ag].[Ag].[Ag].[H]/[Si]=C(\c1ccccc1)c1coc2ccc(-n3c4[c-]c5c(-c6[c-]cccc6)cccc5cc4c4ccccc43)nc12.[c-]1c2c(cc3cccc(-c4ccccn4)c13)Oc1ccccc1N2c1[c-]c2c([PH+](c3ccccc3)c3ccccc3)cccc2o1
InChIInChI=1S/C44H32N5O2Si.C41H25N2O2P.C36H20N3O3.C36H21N2OSi.4Ag/c1-29-25-30(2)47(27-29)39-28-50-43-36(39)26-40(51-43)48(31-15-7-4-8-16-31)44-45-41-38(46(44)3)24-23-35-34-21-13-14-22-37(34)49(42(35)41)52(32-17-9-5-10-18-32)33-19-11-6-12-20-33;1-3-14-29(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;;;;/h4-25,28H,1-3H3;1-25H;2-10,12-18,20H,1H3;1-10,12-20,22,40H;;;;/q2*-2;-3;-2;;;;/p+1
InChIKeyDNSVLLSYSCIYHB-UHFFFAOYSA-O
MW2800.21 g/mol
LogP35.88
Rot. Bonds19

About CID 157376069

CID 157376069 (PubChem CID 157376069) has the molecular formula C157H99Ag4N12O8PSi2-8 and a molecular weight of 2800.21 g/mol.

Molecular Properties

Compound NameCID 157376069
PubChem CID157376069
Molecular FormulaC157H99Ag4N12O8PSi2-8
Molecular Weight2800.21 g/mol
Exact Mass2794.32
IUPAC Name—
SMILESCN1c2cc3cccc(-c4[c-]oc5ccccc45)c3[c-]c2N(c2nc3c(-c4[c-]cccc4)coc3o2)c2ccccc21.Cc1[c-]n(-c2coc3oc(N(c4ccccc4)c4nc5c(ccc6c7ccccc7n([Si](c7ccccc7)c7ccccc7)c65)n4C)[c-]c23)c(C)c1.[Ag].[Ag].[Ag].[Ag].[H]/[Si]=C(\c1ccccc1)c1coc2ccc(-n3c4[c-]c5c(-c6[c-]cccc6)cccc5cc4c4ccccc43)nc12.[c-]1c2c(cc3cccc(-c4ccccn4)c13)Oc1ccccc1N2c1[c-]c2c([PH+](c3ccccc3)c3ccccc3)cccc2o1
InChIInChI=1S/C44H32N5O2Si.C41H25N2O2P.C36H20N3O3.C36H21N2OSi.4Ag/c1-29-25-30(2)47(27-29)39-28-50-43-36(39)26-40(51-43)48(31-15-7-4-8-16-31)44-45-41-38(46(44)3)24-23-35-34-21-13-14-22-37(34)49(42(35)41)52(32-17-9-5-10-18-32)33-19-11-6-12-20-33;1-3-14-29(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;;;;/h4-25,28H,1-3H3;1-25H;2-10,12-18,20H,1H3;1-10,12-20,22,40H;;;;/q2*-2;-3;-2;;;;/p+1
InChIKeyDNSVLLSYSCIYHB-UHFFFAOYSA-O
XLogP35.88
TPSA185.45 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002800.21
LogP ≤ 535.88
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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157376069?
The IUPAC name of CID 157376069 (CID 157376069) is not available.
What is the SMILES notation for CID 157376069?
The canonical SMILES for CID 157376069 is CN1c2cc3cccc(-c4[c-]oc5ccccc45)c3[c-]c2N(c2nc3c(-c4[c-]cccc4)coc3o2)c2ccccc21.Cc1[c-]n(-c2coc3oc(N(c4ccccc4)c4nc5c(ccc6c7ccccc7n([Si](c7ccccc7)c7ccccc7)c65)n4C)[c-]c23)c(C)c1.[Ag].[Ag].[Ag].[Ag].[H]/[Si]=C(\c1ccccc1)c1coc2ccc(-n3c4[c-]c5c(-c6[c-]cccc6)cccc5cc4c4ccccc43)nc12.[c-]1c2c(cc3cccc(-c4ccccn4)c13)Oc1ccccc1N2c1[c-]c2c([PH+](c3ccccc3)c3ccccc3)cccc2o1.
What is the InChIKey of CID 157376069?
The InChIKey is DNSVLLSYSCIYHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H32N5O2Si.C41H25N2O2P.C36H20N3O3.C36H21N2OSi.4Ag/c1-29-25-30(2)47(27-29)39-28-50-43-36(39)26-40(51-43)48(31-15-7-4-8-16-31)44-45-41-38(46(44)3)24-23-35-34-21-13-14-22-37(34)49(42(35)41)52(32-17-9-5-10-18-32)33-19-11-6-12-20-33;1-3-14-29(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;;;;/h4-25,28H,1-3H3;1-25H;2-10,12-18,20H,1H3;1-10,12-20,22,40H;;;;/q2*-2;-3;-2;;;;/p+1.
What are the key properties of CID 157376069?
CID 157376069 has a molecular weight of 2800.21 g/mol, XLogP of 35.88, 19 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157376069 is sourced from PubChem (CID 157376069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).