CID 157489656

C134H85Cu4N21OPS4+2 — CID 157489656

IUPAC—
SMILESCN1c2ccccc2N(c2[c-]c(-c3cccc4scnc34)ccc2)c2nc(-c3cn(C)c4c3[n-]c[n+]4C)ccc21.[Cu+2].[Cu+].[Cu+].[Cu+].[c-]1c(-c2ccccn2)ccc2c3ccccc3n(-c3cccc(-c4csc5scnc45)n3)c12.[c-]1c(-n2ccc3cccnc32)cccc1-n1c2ccccc2c2ccc(-n3ncc4ccccc43)nc21.[c-]1c2c(cc3c4ccccc4n(-c4coc5ccc(-c6ccccn6)nc45)c13)sc1c3ccccc3n([PH+](c3ccccc3)c3ccccc3)c21
InChIInChI=1S/C44H26N4OPS.C32H24N7S.C31H19N6.C27H15N4S2.4Cu/c1-3-13-28(14-4-1)50(29-15-5-2-6-16-29)48-37-21-10-8-18-31(37)44-43(48)33-25-38-32(26-41(33)51-44)30-17-7-9-20-36(30)47(38)39-27-49-40-23-22-35(46-42(39)40)34-19-11-12-24-45-34;1-36-17-23(30-32(36)37(2)18-33-30)24-14-15-27-31(35-24)39(26-12-5-4-11-25(26)38(27)3)21-9-6-8-20(16-21)22-10-7-13-28-29(22)34-19-40-28;1-3-12-27-22(7-1)20-33-37(27)29-15-14-26-25-11-2-4-13-28(25)36(31(26)34-29)24-10-5-9-23(19-24)35-18-16-21-8-6-17-32-30(21)35;1-2-9-23-18(6-1)19-12-11-17(21-7-3-4-13-28-21)14-24(19)31(23)25-10-5-8-22(30-25)20-15-32-27-26(20)29-16-33-27;;;;/h1-24,26-27H;4-15,17-19H,1-3H3;1-18,20H;1-13,15-16H;;;;/q4*-1;3*+1;+2/p+1
InChIKeyGQHSWEVODHWXKI-UHFFFAOYSA-O
MW2418.73 g/mol
LogP31.41
Rot. Bonds14

About CID 157489656

CID 157489656 (PubChem CID 157489656) has the molecular formula C134H85Cu4N21OPS4+2 and a molecular weight of 2418.73 g/mol.

Molecular Properties

Compound NameCID 157489656
PubChem CID157489656
Molecular FormulaC134H85Cu4N21OPS4+2
Molecular Weight2418.73 g/mol
Exact Mass2414.30
IUPAC Name—
SMILESCN1c2ccccc2N(c2[c-]c(-c3cccc4scnc34)ccc2)c2nc(-c3cn(C)c4c3[n-]c[n+]4C)ccc21.[Cu+2].[Cu+].[Cu+].[Cu+].[c-]1c(-c2ccccn2)ccc2c3ccccc3n(-c3cccc(-c4csc5scnc45)n3)c12.[c-]1c(-n2ccc3cccnc32)cccc1-n1c2ccccc2c2ccc(-n3ncc4ccccc43)nc21.[c-]1c2c(cc3c4ccccc4n(-c4coc5ccc(-c6ccccn6)nc45)c13)sc1c3ccccc3n([PH+](c3ccccc3)c3ccccc3)c21
InChIInChI=1S/C44H26N4OPS.C32H24N7S.C31H19N6.C27H15N4S2.4Cu/c1-3-13-28(14-4-1)50(29-15-5-2-6-16-29)48-37-21-10-8-18-31(37)44-43(48)33-25-38-32(26-41(33)51-44)30-17-7-9-20-36(30)47(38)39-27-49-40-23-22-35(46-42(39)40)34-19-11-12-24-45-34;1-36-17-23(30-32(36)37(2)18-33-30)24-14-15-27-31(35-24)39(26-12-5-4-11-25(26)38(27)3)21-9-6-8-20(16-21)22-10-7-13-28-29(22)34-19-40-28;1-3-12-27-22(7-1)20-33-37(27)29-15-14-26-25-11-2-4-13-28(25)36(31(26)34-29)24-10-5-9-23(19-24)35-18-16-21-8-6-17-32-30(21)35;1-2-9-23-18(6-1)19-12-11-17(21-7-3-4-13-28-21)14-24(19)31(23)25-10-5-8-22(30-25)20-15-32-27-26(20)29-16-33-27;;;;/h1-24,26-27H;4-15,17-19H,1-3H3;1-18,20H;1-13,15-16H;;;;/q4*-1;3*+1;+2/p+1
InChIKeyGQHSWEVODHWXKI-UHFFFAOYSA-O
XLogP31.41
TPSA201.01 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002418.73
LogP ≤ 531.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze CID 157489656 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 157489656?
The IUPAC name of CID 157489656 (CID 157489656) is not available.
What is the SMILES notation for CID 157489656?
The canonical SMILES for CID 157489656 is CN1c2ccccc2N(c2[c-]c(-c3cccc4scnc34)ccc2)c2nc(-c3cn(C)c4c3[n-]c[n+]4C)ccc21.[Cu+2].[Cu+].[Cu+].[Cu+].[c-]1c(-c2ccccn2)ccc2c3ccccc3n(-c3cccc(-c4csc5scnc45)n3)c12.[c-]1c(-n2ccc3cccnc32)cccc1-n1c2ccccc2c2ccc(-n3ncc4ccccc43)nc21.[c-]1c2c(cc3c4ccccc4n(-c4coc5ccc(-c6ccccn6)nc45)c13)sc1c3ccccc3n([PH+](c3ccccc3)c3ccccc3)c21.
What is the InChIKey of CID 157489656?
The InChIKey is GQHSWEVODHWXKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H26N4OPS.C32H24N7S.C31H19N6.C27H15N4S2.4Cu/c1-3-13-28(14-4-1)50(29-15-5-2-6-16-29)48-37-21-10-8-18-31(37)44-43(48)33-25-38-32(26-41(33)51-44)30-17-7-9-20-36(30)47(38)39-27-49-40-23-22-35(46-42(39)40)34-19-11-12-24-45-34;1-36-17-23(30-32(36)37(2)18-33-30)24-14-15-27-31(35-24)39(26-12-5-4-11-25(26)38(27)3)21-9-6-8-20(16-21)22-10-7-13-28-29(22)34-19-40-28;1-3-12-27-22(7-1)20-33-37(27)29-15-14-26-25-11-2-4-13-28(25)36(31(26)34-29)24-10-5-9-23(19-24)35-18-16-21-8-6-17-32-30(21)35;1-2-9-23-18(6-1)19-12-11-17(21-7-3-4-13-28-21)14-24(19)31(23)25-10-5-8-22(30-25)20-15-32-27-26(20)29-16-33-27;;;;/h1-24,26-27H;4-15,17-19H,1-3H3;1-18,20H;1-13,15-16H;;;;/q4*-1;3*+1;+2/p+1.
What are the key properties of CID 157489656?
CID 157489656 has a molecular weight of 2418.73 g/mol, XLogP of 31.41, 14 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157489656 is sourced from PubChem (CID 157489656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).