CID 158802231

C175H117Au5N19O2Si-6 — CID 158802231

IUPAC—
SMILESCN1c2ccc(-c3cccc4c3[c-]cn4C)[c-]c2N(c2nc3c(-c4[c-]cccc4)cccc3n2C)c2ccccc21.Cn1cc[c-]c1-n1ccc2ccc(-n3c4[c-]c(-n5c6[c-]cccc6c6ccccc65)ccc4c4ccccc43)[c-]c21.[Au+3].[Au+3].[Au+3].[Au].[Au].[c-]1c2c(c3ccccc3n2[Si](c2ccccc2)c2ccccc2)n2c3ccccc3n(-c3cccc(-n4[c-]ccc4)n3)c12.[c-]1ccccc1-c1ccc2c(n1)N(c1[c-]c3c(-c4[c-]cccc4)cccc3cc1)c1ccccc1CC2.[c-]1ccccc1C[C-](CN(c1ccccc1)c1nc2c(-n3[c-]ccc3)coc2o1)c1ccccc1
InChIInChI=1S/C37H24N5Si.C37H22N4.C36H26N5.C35H23N2.C30H22N3O2.5Au/c1-3-14-27(15-4-1)43(28-16-5-2-6-17-28)42-30-19-8-7-18-29(30)37-33(42)26-36-40(31-20-9-10-21-32(31)41(36)37)35-23-13-22-34(38-35)39-24-11-12-25-39;1-38-21-8-15-37(38)39-22-20-25-16-17-26(23-35(25)39)41-34-14-7-4-11-30(34)31-19-18-27(24-36(31)41)40-32-12-5-2-9-28(32)29-10-3-6-13-33(29)40;1-38-22-21-28-26(13-9-17-29(28)38)25-19-20-31-34(23-25)41(32-16-8-7-15-30(32)39(31)2)36-37-35-27(24-11-5-4-6-12-24)14-10-18-33(35)40(36)3;1-3-10-25(11-4-1)31-16-9-15-26-20-22-30(24-32(26)31)37-34-17-8-7-14-28(34)18-19-29-21-23-33(36-35(29)37)27-12-5-2-6-13-27;1-4-12-23(13-5-1)20-25(24-14-6-2-7-15-24)21-33(26-16-8-3-9-17-26)30-31-28-27(22-34-29(28)35-30)32-18-10-11-19-32;;;;;/h1-24H;2-12,14,16-22H,1H3;4-11,13-20,22H,1-3H3;1-10,12,14-17,20-23H,18-19H2;1-12,14-18,22H,20-21H2;;;;;/q-2;-4;3*-3;;;3*+3
InChIKeyYTBWFEJGKIYNMJ-UHFFFAOYSA-N
MW3530.91 g/mol
LogP38.49
Rot. Bonds22

About CID 158802231

CID 158802231 (PubChem CID 158802231) has the molecular formula C175H117Au5N19O2Si-6 and a molecular weight of 3530.91 g/mol.

Molecular Properties

Compound NameCID 158802231
PubChem CID158802231
Molecular FormulaC175H117Au5N19O2Si-6
Molecular Weight3530.91 g/mol
Exact Mass3528.78
IUPAC Name—
SMILESCN1c2ccc(-c3cccc4c3[c-]cn4C)[c-]c2N(c2nc3c(-c4[c-]cccc4)cccc3n2C)c2ccccc21.Cn1cc[c-]c1-n1ccc2ccc(-n3c4[c-]c(-n5c6[c-]cccc6c6ccccc65)ccc4c4ccccc43)[c-]c21.[Au+3].[Au+3].[Au+3].[Au].[Au].[c-]1c2c(c3ccccc3n2[Si](c2ccccc2)c2ccccc2)n2c3ccccc3n(-c3cccc(-n4[c-]ccc4)n3)c12.[c-]1ccccc1-c1ccc2c(n1)N(c1[c-]c3c(-c4[c-]cccc4)cccc3cc1)c1ccccc1CC2.[c-]1ccccc1C[C-](CN(c1ccccc1)c1nc2c(-n3[c-]ccc3)coc2o1)c1ccccc1
InChIInChI=1S/C37H24N5Si.C37H22N4.C36H26N5.C35H23N2.C30H22N3O2.5Au/c1-3-14-27(15-4-1)43(28-16-5-2-6-17-28)42-30-19-8-7-18-29(30)37-33(42)26-36-40(31-20-9-10-21-32(31)41(36)37)35-23-13-22-34(38-35)39-24-11-12-25-39;1-38-21-8-15-37(38)39-22-20-25-16-17-26(23-35(25)39)41-34-14-7-4-11-30(34)31-19-18-27(24-36(31)41)40-32-12-5-2-9-28(32)29-10-3-6-13-33(29)40;1-38-22-21-28-26(13-9-17-29(28)38)25-19-20-31-34(23-25)41(32-16-8-7-15-30(32)39(31)2)36-37-35-27(24-11-5-4-6-12-24)14-10-18-33(35)40(36)3;1-3-10-25(11-4-1)31-16-9-15-26-20-22-30(24-32(26)31)37-34-17-8-7-14-28(34)18-19-29-21-23-33(36-35(29)37)27-12-5-2-6-13-27;1-4-12-23(13-5-1)20-25(24-14-6-2-7-15-24)21-33(26-16-8-3-9-17-26)30-31-28-27(22-34-29(28)35-30)32-18-10-11-19-32;;;;;/h1-24H;2-12,14,16-22H,1H3;4-11,13-20,22H,1-3H3;1-10,12,14-17,20-23H,18-19H2;1-12,14-18,22H,20-21H2;;;;;/q-2;-4;3*-3;;;3*+3
InChIKeyYTBWFEJGKIYNMJ-UHFFFAOYSA-N
XLogP38.49
TPSA144.51 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms202
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003530.91
LogP ≤ 538.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158802231?
The IUPAC name of CID 158802231 (CID 158802231) is not available.
What is the SMILES notation for CID 158802231?
The canonical SMILES for CID 158802231 is CN1c2ccc(-c3cccc4c3[c-]cn4C)[c-]c2N(c2nc3c(-c4[c-]cccc4)cccc3n2C)c2ccccc21.Cn1cc[c-]c1-n1ccc2ccc(-n3c4[c-]c(-n5c6[c-]cccc6c6ccccc65)ccc4c4ccccc43)[c-]c21.[Au+3].[Au+3].[Au+3].[Au].[Au].[c-]1c2c(c3ccccc3n2[Si](c2ccccc2)c2ccccc2)n2c3ccccc3n(-c3cccc(-n4[c-]ccc4)n3)c12.[c-]1ccccc1-c1ccc2c(n1)N(c1[c-]c3c(-c4[c-]cccc4)cccc3cc1)c1ccccc1CC2.[c-]1ccccc1C[C-](CN(c1ccccc1)c1nc2c(-n3[c-]ccc3)coc2o1)c1ccccc1.
What is the InChIKey of CID 158802231?
The InChIKey is YTBWFEJGKIYNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N5Si.C37H22N4.C36H26N5.C35H23N2.C30H22N3O2.5Au/c1-3-14-27(15-4-1)43(28-16-5-2-6-17-28)42-30-19-8-7-18-29(30)37-33(42)26-36-40(31-20-9-10-21-32(31)41(36)37)35-23-13-22-34(38-35)39-24-11-12-25-39;1-38-21-8-15-37(38)39-22-20-25-16-17-26(23-35(25)39)41-34-14-7-4-11-30(34)31-19-18-27(24-36(31)41)40-32-12-5-2-9-28(32)29-10-3-6-13-33(29)40;1-38-22-21-28-26(13-9-17-29(28)38)25-19-20-31-34(23-25)41(32-16-8-7-15-30(32)39(31)2)36-37-35-27(24-11-5-4-6-12-24)14-10-18-33(35)40(36)3;1-3-10-25(11-4-1)31-16-9-15-26-20-22-30(24-32(26)31)37-34-17-8-7-14-28(34)18-19-29-21-23-33(36-35(29)37)27-12-5-2-6-13-27;1-4-12-23(13-5-1)20-25(24-14-6-2-7-15-24)21-33(26-16-8-3-9-17-26)30-31-28-27(22-34-29(28)35-30)32-18-10-11-19-32;;;;;/h1-24H;2-12,14,16-22H,1H3;4-11,13-20,22H,1-3H3;1-10,12,14-17,20-23H,18-19H2;1-12,14-18,22H,20-21H2;;;;;/q-2;-4;3*-3;;;3*+3.
What are the key properties of CID 158802231?
CID 158802231 has a molecular weight of 3530.91 g/mol, XLogP of 38.49, 22 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158802231 is sourced from PubChem (CID 158802231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).