CID 157463731

C174H116Cu5N25O3S3Si+ — CID 157463731

About CID 157463731

CID 157463731 (PubChem CID 157463731) has the molecular formula C174H116Cu5N25O3S3Si+ and a molecular weight of 3047.03 g/mol.

Molecular Properties

• Compound Name: CID 157463731
• PubChem CID: 157463731
• Molecular Formula: C174H116Cu5N25O3S3Si+
• Molecular Weight: 3047.03 g/mol
• Exact Mass: 3041.51
• IUPAC Name: —
• SMILES: CN1c2ccccc2N(c2ccc3c(n2)C([Si](c2ccccc2)c2ccccc2)c2ccccc2S3)c2nc(-c3cn(C)c4c3[n-]c[n+]4C)ccc21.Cc1cc(C)n(-c2ccc3c4ccccc4n(-c4ccc5c6ccccc6n(-c6[c-]cccc6)c5n4)c3n2)n1.[Cu+].[Cu+].[Cu+].[Cu+].[Cu+].[c-]1ccccc1-c1ccc2c3ccccc3n(-c3ccc4c(n3)C(c3nsc5ccccc35)c3ccccc3-4)c2n1.[c-]1ccccc1-c1cccc2cc3c(nc12)N(c1cccc(-c2ccccn2)n1)c1ccccc1O3.[c-]1ccccc1-c1coc2oc(N(c3ccccc3)c3ccc4c(n3)-c3c(ccc5scnc35)CC4)nc12
• InChI: InChI=1S/C43H34N7SSi.C36H21N4S.C33H23N6.C31H19N4O2S.C31H19N4O.5Cu/c1-47-26-31(39-43(47)48(2)27-44-39)32-22-23-35-42(45-32)50(34-20-12-11-19-33(34)49(35)3)38-25-24-37-40(46-38)41(30-18-10-13-21-36(30)51-37)52(28-14-6-4-7-15-28)29-16-8-5-9-17-29;1-2-10-22(11-3-1)29-20-18-27-24-13-6-8-16-30(24)40(36(27)37-29)32-21-19-26-23-12-4-5-14-25(23)33(34(26)38-32)35-28-15-7-9-17-31(28)41-39-35;1-21-20-22(2)39(36-21)31-19-17-27-25-13-7-9-15-29(25)38(33(27)35-31)30-18-16-26-24-12-6-8-14-28(24)37(32(26)34-30)23-10-4-3-5-11-23;1-3-7-19(8-4-1)23-17-36-30-28(23)34-31(37-30)35(22-9-5-2-6-10-22)25-16-14-21-12-11-20-13-15-24-29(32-18-38-24)26(20)27(21)33-25;1-2-10-21(11-3-1)23-13-8-12-22-20-28-31(34-30(22)23)35(26-16-4-5-17-27(26)36-28)29-18-9-15-25(33-29)24-14-6-7-19-32-24;;;;;/h4-27,41H,1-3H3;1-10,12-21,33H;3-10,12-20H,1-2H3;1-7,9-10,13-18H,11-12H2;1-10,12-20H;;;;;/q;4*-1;5*+1
• InChIKey: GGVQDVKWAMRITK-UHFFFAOYSA-N
• XLogP: 39.35
• TPSA: 271.56 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3047.03
LogP ≤ 5	39.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157463731?

The IUPAC name of CID 157463731 (CID 157463731) is not available.

What is the SMILES notation for CID 157463731?

The canonical SMILES for CID 157463731 is CN1c2ccccc2N(c2ccc3c(n2)C([Si](c2ccccc2)c2ccccc2)c2ccccc2S3)c2nc(-c3cn(C)c4c3[n-]c[n+]4C)ccc21.Cc1cc(C)n(-c2ccc3c4ccccc4n(-c4ccc5c6ccccc6n(-c6[c-]cccc6)c5n4)c3n2)n1.[Cu+].[Cu+].[Cu+].[Cu+].[Cu+].[c-]1ccccc1-c1ccc2c3ccccc3n(-c3ccc4c(n3)C(c3nsc5ccccc35)c3ccccc3-4)c2n1.[c-]1ccccc1-c1cccc2cc3c(nc12)N(c1cccc(-c2ccccn2)n1)c1ccccc1O3.[c-]1ccccc1-c1coc2oc(N(c3ccccc3)c3ccc4c(n3)-c3c(ccc5scnc35)CC4)nc12.

What is the InChIKey of CID 157463731?

The InChIKey is GGVQDVKWAMRITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34N7SSi.C36H21N4S.C33H23N6.C31H19N4O2S.C31H19N4O.5Cu/c1-47-26-31(39-43(47)48(2)27-44-39)32-22-23-35-42(45-32)50(34-20-12-11-19-33(34)49(35)3)38-25-24-37-40(46-38)41(30-18-10-13-21-36(30)51-37)52(28-14-6-4-7-15-28)29-16-8-5-9-17-29;1-2-10-22(11-3-1)29-20-18-27-24-13-6-8-16-30(24)40(36(27)37-29)32-21-19-26-23-12-4-5-14-25(23)33(34(26)38-32)35-28-15-7-9-17-31(28)41-39-35;1-21-20-22(2)39(36-21)31-19-17-27-25-13-7-9-15-29(25)38(33(27)35-31)30-18-16-26-24-12-6-8-14-28(24)37(32(26)34-30)23-10-4-3-5-11-23;1-3-7-19(8-4-1)23-17-36-30-28(23)34-31(37-30)35(22-9-5-2-6-10-22)25-16-14-21-12-11-20-13-15-24-29(32-18-38-24)26(20)27(21)33-25;1-2-10-21(11-3-1)23-13-8-12-22-20-28-31(34-30(22)23)35(26-16-4-5-17-27(26)36-28)29-18-9-15-25(33-29)24-14-6-7-19-32-24;;;;;/h4-27,41H,1-3H3;1-10,12-21,33H;3-10,12-20H,1-2H3;1-7,9-10,13-18H,11-12H2;1-10,12-20H;;;;;/q;4*-1;5*+1.

What are the key properties of CID 157463731?

CID 157463731 has a molecular weight of 3047.03 g/mol, XLogP of 39.35, 18 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157463731 is sourced from PubChem (CID 157463731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).