CID 159712828

C131H117F3N30Pt5 — CID 159712828

IUPAC—
SMILES[H]/N=C(/C=[C-]\Nc1cccc(C(C)(C)c2cccc(N/[C-]=C\C(=N\[H])c3ccccc3)n2)n1)c1ccccc1.[H]/N=C(/C=[C-]\Nc1cccc(C(c2ccccc2)(c2ccccc2)c2cccc(N/[C-]=C\C(C#N)=N/[H])n2)n1)[N+]#[C-].[H]/N=C(C)/C=[C-]\Nc1cccc(C(C)(C)c2cccc(N/[C-]=C\C(=N/[H])C(F)(F)F)n2)n1.[H]/N=C(C)/C=[C-]\Nc1cccc(C(C)(c2ccccc2)c2cccc(N/[C-]=C\C(C)=N\[H])n2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+4].[c-]1c2cccc1CN1C=CN([CH-]1)Cc1[c-]c(ccc1)CN1C=CN([CH-]1)C2
InChIInChI=1S/C31H22N8.C31H28N6.C26H26N6.C22H20N4.C21H21F3N6.5Pt/c1-35-28(34)19-21-37-30-17-9-15-27(39-30)31(23-10-4-2-5-11-23,24-12-6-3-7-13-24)26-14-8-16-29(38-26)36-20-18-25(33)22-32;1-31(2,27-15-9-17-29(36-27)34-21-19-25(32)23-11-5-3-6-12-23)28-16-10-18-30(37-28)35-22-20-26(33)24-13-7-4-8-14-24;1-19(27)15-17-29-24-13-7-11-22(31-24)26(3,21-9-5-4-6-10-21)23-12-8-14-25(32-23)30-18-16-20(2)28;1-3-19-11-20(4-1)14-24-8-10-26(18-24)16-22-6-2-5-21(12-22)15-25-9-7-23(13-19)17-25;1-14(25)10-12-27-18-8-4-6-16(29-18)20(2,3)17-7-5-9-19(30-17)28-13-11-15(26)21(22,23)24;;;;;/h2-19,33-34H,(H,36,38)(H,37,39);3-20,32-33H,1-2H3,(H,34,36)(H,35,37);4-16,27-28H,1-3H3,(H,29,31)(H,30,32);1-10,17-18H,13-16H2;4-11,25-26H,1-3H3,(H,27,29)(H,28,30);;;;;/q3*-2;-4;-2;4*+2;+4/b33-25+,34-28-;32-25-,33-26-;27-19+,28-20+;;25-14+,26-15+;;;;;
InChIKeyXCUQHJJBYMVPRA-OKKXNXGOSA-N
MW3143.97 g/mol
LogP25.81
Rot. Bonds37

About CID 159712828

CID 159712828 (PubChem CID 159712828) has the molecular formula C131H117F3N30Pt5 and a molecular weight of 3143.97 g/mol.

Molecular Properties

Compound NameCID 159712828
PubChem CID159712828
Molecular FormulaC131H117F3N30Pt5
Molecular Weight3143.97 g/mol
Exact Mass3141.83
IUPAC Name—
SMILES[H]/N=C(/C=[C-]\Nc1cccc(C(C)(C)c2cccc(N/[C-]=C\C(=N\[H])c3ccccc3)n2)n1)c1ccccc1.[H]/N=C(/C=[C-]\Nc1cccc(C(c2ccccc2)(c2ccccc2)c2cccc(N/[C-]=C\C(C#N)=N/[H])n2)n1)[N+]#[C-].[H]/N=C(C)/C=[C-]\Nc1cccc(C(C)(C)c2cccc(N/[C-]=C\C(=N/[H])C(F)(F)F)n2)n1.[H]/N=C(C)/C=[C-]\Nc1cccc(C(C)(c2ccccc2)c2cccc(N/[C-]=C\C(C)=N\[H])n2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+4].[c-]1c2cccc1CN1C=CN([CH-]1)Cc1[c-]c(ccc1)CN1C=CN([CH-]1)C2
InChIInChI=1S/C31H22N8.C31H28N6.C26H26N6.C22H20N4.C21H21F3N6.5Pt/c1-35-28(34)19-21-37-30-17-9-15-27(39-30)31(23-10-4-2-5-11-23,24-12-6-3-7-13-24)26-14-8-16-29(38-26)36-20-18-25(33)22-32;1-31(2,27-15-9-17-29(36-27)34-21-19-25(32)23-11-5-3-6-12-23)28-16-10-18-30(37-28)35-22-20-26(33)24-13-7-4-8-14-24;1-19(27)15-17-29-24-13-7-11-22(31-24)26(3,21-9-5-4-6-10-21)23-12-8-14-25(32-23)30-18-16-20(2)28;1-3-19-11-20(4-1)14-24-8-10-26(18-24)16-22-6-2-5-21(12-22)15-25-9-7-23(13-19)17-25;1-14(25)10-12-27-18-8-4-6-16(29-18)20(2,3)17-7-5-9-19(30-17)28-13-11-15(26)21(22,23)24;;;;;/h2-19,33-34H,(H,36,38)(H,37,39);3-20,32-33H,1-2H3,(H,34,36)(H,35,37);4-16,27-28H,1-3H3,(H,29,31)(H,30,32);1-10,17-18H,13-16H2;4-11,25-26H,1-3H3,(H,27,29)(H,28,30);;;;;/q3*-2;-4;-2;4*+2;+4/b33-25+,34-28-;32-25-,33-26-;27-19+,28-20+;;25-14+,26-15+;;;;;
InChIKeyXCUQHJJBYMVPRA-OKKXNXGOSA-N
XLogP25.81
TPSA431.27 Ų
H-Bond Donors16
H-Bond Acceptors29
Rotatable Bonds37
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003143.97
LogP ≤ 525.81
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze CID 159712828 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 159712828?
The IUPAC name of CID 159712828 (CID 159712828) is not available.
What is the SMILES notation for CID 159712828?
The canonical SMILES for CID 159712828 is [H]/N=C(/C=[C-]\Nc1cccc(C(C)(C)c2cccc(N/[C-]=C\C(=N\[H])c3ccccc3)n2)n1)c1ccccc1.[H]/N=C(/C=[C-]\Nc1cccc(C(c2ccccc2)(c2ccccc2)c2cccc(N/[C-]=C\C(C#N)=N/[H])n2)n1)[N+]#[C-].[H]/N=C(C)/C=[C-]\Nc1cccc(C(C)(C)c2cccc(N/[C-]=C\C(=N/[H])C(F)(F)F)n2)n1.[H]/N=C(C)/C=[C-]\Nc1cccc(C(C)(c2ccccc2)c2cccc(N/[C-]=C\C(C)=N\[H])n2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+4].[c-]1c2cccc1CN1C=CN([CH-]1)Cc1[c-]c(ccc1)CN1C=CN([CH-]1)C2.
What is the InChIKey of CID 159712828?
The InChIKey is XCUQHJJBYMVPRA-OKKXNXGOSA-N. The full InChI is InChI=1S/C31H22N8.C31H28N6.C26H26N6.C22H20N4.C21H21F3N6.5Pt/c1-35-28(34)19-21-37-30-17-9-15-27(39-30)31(23-10-4-2-5-11-23,24-12-6-3-7-13-24)26-14-8-16-29(38-26)36-20-18-25(33)22-32;1-31(2,27-15-9-17-29(36-27)34-21-19-25(32)23-11-5-3-6-12-23)28-16-10-18-30(37-28)35-22-20-26(33)24-13-7-4-8-14-24;1-19(27)15-17-29-24-13-7-11-22(31-24)26(3,21-9-5-4-6-10-21)23-12-8-14-25(32-23)30-18-16-20(2)28;1-3-19-11-20(4-1)14-24-8-10-26(18-24)16-22-6-2-5-21(12-22)15-25-9-7-23(13-19)17-25;1-14(25)10-12-27-18-8-4-6-16(29-18)20(2,3)17-7-5-9-19(30-17)28-13-11-15(26)21(22,23)24;;;;;/h2-19,33-34H,(H,36,38)(H,37,39);3-20,32-33H,1-2H3,(H,34,36)(H,35,37);4-16,27-28H,1-3H3,(H,29,31)(H,30,32);1-10,17-18H,13-16H2;4-11,25-26H,1-3H3,(H,27,29)(H,28,30);;;;;/q3*-2;-4;-2;4*+2;+4/b33-25+,34-28-;32-25-,33-26-;27-19+,28-20+;;25-14+,26-15+;;;;;.
What are the key properties of CID 159712828?
CID 159712828 has a molecular weight of 3143.97 g/mol, XLogP of 25.81, 37 rotatable bonds, 16 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159712828 is sourced from PubChem (CID 159712828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).