CID 157126532

C153H98N16O8Pt4Si3- — CID 157126532

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.[H]/[Si]=C(\c1ccccc1)c1coc2ccc(-n3c4ccccc4c4cc5cccc(-c6[c-]cccc6)c5nc43)[c-]c12.[Pt+2].[Pt+2].[Pt].[Pt].c1ccc([Si](c2ccccc2)c2cccc3oc(N4c5ccccc5Oc5cc6cccc(-c7ccccn7)c6nc54)nc23)cc1
InChIInChI=1S/C43H32N6O2Si.C39H25N4O2Si.C36H21N2OSi.C35H20N4O3.4Pt/c1-28-25-29(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;40-35(24-12-5-2-6-13-24)31-22-39-33-19-18-26(21-29(31)33)38-32-17-8-7-15-28(32)30-20-25-14-9-16-27(34(25)37-36(30)38)23-10-3-1-4-11-23;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;;;;/h4-25,27H,1-3H3;1-25H;1-10,12-20,22,40H;2-10,12-19H,1H3;;;;/q-1;;2*-2;;;2*+2
InChIKeyQTSLLAXHPMDVPE-UHFFFAOYSA-N
MW3153.14 g/mol
LogP33.28
Rot. Bonds19

About CID 157126532

CID 157126532 (PubChem CID 157126532) has the molecular formula C153H98N16O8Pt4Si3- and a molecular weight of 3153.14 g/mol.

Molecular Properties

Compound NameCID 157126532
PubChem CID157126532
Molecular FormulaC153H98N16O8Pt4Si3-
Molecular Weight3153.14 g/mol
Exact Mass3150.57
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.[H]/[Si]=C(\c1ccccc1)c1coc2ccc(-n3c4ccccc4c4cc5cccc(-c6[c-]cccc6)c5nc43)[c-]c12.[Pt+2].[Pt+2].[Pt].[Pt].c1ccc([Si](c2ccccc2)c2cccc3oc(N4c5ccccc5Oc5cc6cccc(-c7ccccn7)c6nc54)nc23)cc1
InChIInChI=1S/C43H32N6O2Si.C39H25N4O2Si.C36H21N2OSi.C35H20N4O3.4Pt/c1-28-25-29(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;40-35(24-12-5-2-6-13-24)31-22-39-33-19-18-26(21-29(31)33)38-32-17-8-7-15-28(32)30-20-25-14-9-16-27(34(25)37-36(30)38)23-10-3-1-4-11-23;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;;;;/h4-25,27H,1-3H3;1-25H;1-10,12-20,22,40H;2-10,12-19H,1H3;;;;/q-1;;2*-2;;;2*+2
InChIKeyQTSLLAXHPMDVPE-UHFFFAOYSA-N
XLogP33.28
TPSA237.01 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003153.14
LogP ≤ 533.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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 157126532?
The IUPAC name of CID 157126532 (CID 157126532) is not available.
What is the SMILES notation for CID 157126532?
The canonical SMILES for CID 157126532 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.[H]/[Si]=C(\c1ccccc1)c1coc2ccc(-n3c4ccccc4c4cc5cccc(-c6[c-]cccc6)c5nc43)[c-]c12.[Pt+2].[Pt+2].[Pt].[Pt].c1ccc([Si](c2ccccc2)c2cccc3oc(N4c5ccccc5Oc5cc6cccc(-c7ccccn7)c6nc54)nc23)cc1.
What is the InChIKey of CID 157126532?
The InChIKey is QTSLLAXHPMDVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N6O2Si.C39H25N4O2Si.C36H21N2OSi.C35H20N4O3.4Pt/c1-28-25-29(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;40-35(24-12-5-2-6-13-24)31-22-39-33-19-18-26(21-29(31)33)38-32-17-8-7-15-28(32)30-20-25-14-9-16-27(34(25)37-36(30)38)23-10-3-1-4-11-23;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;;;;/h4-25,27H,1-3H3;1-25H;1-10,12-20,22,40H;2-10,12-19H,1H3;;;;/q-1;;2*-2;;;2*+2.
What are the key properties of CID 157126532?
CID 157126532 has a molecular weight of 3153.14 g/mol, XLogP of 33.28, 19 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157126532 is sourced from PubChem (CID 157126532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).