CID 157414648

C191H122N21O10Si3Zn5-2 — CID 157414648

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.Cn1c(-c2cccc3oc(N(c4ccccc4)c4ccc5occ(-c6[c-]cc7ccccc7c6)c5n4)nc23)[c-]c2ccccc21.[H]/[Si]=C(\c1ccccc1)c1coc2ccc(-n3c4ccccc4c4cc5cccc(-c6[c-]cccc6)c5nc43)nc12.[Zn+2].[Zn+2].[Zn].[Zn].[Zn].c1ccc([Si](c2ccccc2)c2cccc3oc(N4c5ccccc5Oc5cc6cccc(-c7ccccn7)c6nc54)nc23)cc1
InChIInChI=1S/C43H32N6O2Si.C39H25N4O2Si.C39H24N4O2.C35H20N4O3.C35H21N3OSi.5Zn/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;1-42-32-16-8-7-12-28(32)23-33(42)30-15-9-17-35-37(30)41-39(45-35)43(29-13-3-2-4-14-29)36-21-20-34-38(40-36)31(24-44-34)27-19-18-25-10-5-6-11-26(25)22-27;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;40-34(23-12-5-2-6-13-23)28-21-39-30-18-19-31(36-33(28)30)38-29-17-8-7-15-26(29)27-20-24-14-9-16-25(32(24)37-35(27)38)22-10-3-1-4-11-22;;;;;/h4-25,27H,1-3H3;1-25H;2-18,20-22,24H,1H3;2-10,12-19H,1H3;1-10,12-21,40H;;;;;/q-1;;2*-2;-1;;;;2*+2
InChIKeyTZZWGINAHSZHRX-UHFFFAOYSA-N
MW3282.42 g/mol
LogP42.89
Rot. Bonds24

About CID 157414648

CID 157414648 (PubChem CID 157414648) has the molecular formula C191H122N21O10Si3Zn5-2 and a molecular weight of 3282.42 g/mol.

Molecular Properties

Compound NameCID 157414648
PubChem CID157414648
Molecular FormulaC191H122N21O10Si3Zn5-2
Molecular Weight3282.42 g/mol
Exact Mass3272.55
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.Cn1c(-c2cccc3oc(N(c4ccccc4)c4ccc5occ(-c6[c-]cc7ccccc7c6)c5n4)nc23)[c-]c2ccccc21.[H]/[Si]=C(\c1ccccc1)c1coc2ccc(-n3c4ccccc4c4cc5cccc(-c6[c-]cccc6)c5nc43)nc12.[Zn+2].[Zn+2].[Zn].[Zn].[Zn].c1ccc([Si](c2ccccc2)c2cccc3oc(N4c5ccccc5Oc5cc6cccc(-c7ccccn7)c6nc54)nc23)cc1
InChIInChI=1S/C43H32N6O2Si.C39H25N4O2Si.C39H24N4O2.C35H20N4O3.C35H21N3OSi.5Zn/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;1-42-32-16-8-7-12-28(32)23-33(42)30-15-9-17-35-37(30)41-39(45-35)43(29-13-3-2-4-14-29)36-21-20-34-38(40-36)31(24-44-34)27-19-18-25-10-5-6-11-26(25)22-27;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;40-34(23-12-5-2-6-13-23)28-21-39-30-18-19-31(36-33(28)30)38-29-17-8-7-15-26(29)27-20-24-14-9-16-25(32(24)37-35(27)38)22-10-3-1-4-11-22;;;;;/h4-25,27H,1-3H3;1-25H;2-18,20-22,24H,1H3;2-10,12-19H,1H3;1-10,12-21,40H;;;;;/q-1;;2*-2;-1;;;;2*+2
InChIKeyTZZWGINAHSZHRX-UHFFFAOYSA-N
XLogP42.89
TPSA310.13 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds24
Heavy Atoms230
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003282.42
LogP ≤ 542.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

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 157414648?
The IUPAC name of CID 157414648 (CID 157414648) is not available.
What is the SMILES notation for CID 157414648?
The canonical SMILES for CID 157414648 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.Cn1c(-c2cccc3oc(N(c4ccccc4)c4ccc5occ(-c6[c-]cc7ccccc7c6)c5n4)nc23)[c-]c2ccccc21.[H]/[Si]=C(\c1ccccc1)c1coc2ccc(-n3c4ccccc4c4cc5cccc(-c6[c-]cccc6)c5nc43)nc12.[Zn+2].[Zn+2].[Zn].[Zn].[Zn].c1ccc([Si](c2ccccc2)c2cccc3oc(N4c5ccccc5Oc5cc6cccc(-c7ccccn7)c6nc54)nc23)cc1.
What is the InChIKey of CID 157414648?
The InChIKey is TZZWGINAHSZHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N6O2Si.C39H25N4O2Si.C39H24N4O2.C35H20N4O3.C35H21N3OSi.5Zn/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;1-42-32-16-8-7-12-28(32)23-33(42)30-15-9-17-35-37(30)41-39(45-35)43(29-13-3-2-4-14-29)36-21-20-34-38(40-36)31(24-44-34)27-19-18-25-10-5-6-11-26(25)22-27;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;40-34(23-12-5-2-6-13-23)28-21-39-30-18-19-31(36-33(28)30)38-29-17-8-7-15-26(29)27-20-24-14-9-16-25(32(24)37-35(27)38)22-10-3-1-4-11-22;;;;;/h4-25,27H,1-3H3;1-25H;2-18,20-22,24H,1H3;2-10,12-19H,1H3;1-10,12-21,40H;;;;;/q-1;;2*-2;-1;;;;2*+2.
What are the key properties of CID 157414648?
CID 157414648 has a molecular weight of 3282.42 g/mol, XLogP of 42.89, 24 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157414648 is sourced from PubChem (CID 157414648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).