CID 159392864

C169H159BF6Ir7N28O4P-8 — CID 159392864

IUPAC—
SMILESCC(=O)C=C(C)O.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cccc(C)c1-n1ccnc1-c1[c-]cccc1.Cc1ccccc1-n1ccnc1-c1[c-]cccc1.O=C(O)c1ccccn1.[B](n1cccn1)n1cccn1.[H]/N=C(/C=C(\[NH-])C[PH+](C1=CCCC=C1)c1ccccc1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1ccccn1)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccn1-c1ccccc1.c1cn[nH]c1.c1cn[nH]c1
InChIInChI=1S/4C18H17N2.C17H17F3N2P.C17H15N2.C16H13N2.C15H11N2.C9H7F3N3.C6H6BN4.C6H5NO2.C5H8O2.2C3H4N2.7Ir/c4*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;18-17(19,20)16(22)11-13(21)12-23(14-7-3-1-4-8-14)15-9-5-2-6-10-15;1-13-7-6-8-14(2)16(13)19-12-11-18-17(19)15-9-4-3-5-10-15;1-13-7-5-6-10-15(13)18-12-11-17-16(18)14-8-3-2-4-9-14;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;10-9(11,12)8(14)5-6(13)7-3-1-2-4-15-7;1-3-8-10(5-1)7-11-6-2-4-9-11;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;2*1-2-4-5-3-1;;;;;;;/h4*4-7,9-12H,1-3H3;1,3-5,7-11,21-22H,2,6,12H2;3-9,11-12H,1-2H3;2-8,10-12H,1H3;1-7,9-12H;1-5,13-14H;1-6H;1-4H,(H,8,9);3,6H,1-2H3;2*1-3H,(H,4,5);;;;;;;/q9*-1;;;;;;;;;;;;/p+1/b;;;;13-11-,22-16-;;;;6-5-,14-8-;;;;;;;;;;;;
InChIKeyJMEJUAQKOXYPQG-NIIGNKLISA-O
MW4147.62 g/mol
LogP38.97
Rot. Bonds25

About CID 159392864

CID 159392864 (PubChem CID 159392864) has the molecular formula C169H159BF6Ir7N28O4P-8 and a molecular weight of 4147.62 g/mol.

Molecular Properties

Compound NameCID 159392864
PubChem CID159392864
Molecular FormulaC169H159BF6Ir7N28O4P-8
Molecular Weight4147.62 g/mol
Exact Mass4151.03
IUPAC Name—
SMILESCC(=O)C=C(C)O.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cccc(C)c1-n1ccnc1-c1[c-]cccc1.Cc1ccccc1-n1ccnc1-c1[c-]cccc1.O=C(O)c1ccccn1.[B](n1cccn1)n1cccn1.[H]/N=C(/C=C(\[NH-])C[PH+](C1=CCCC=C1)c1ccccc1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1ccccn1)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccn1-c1ccccc1.c1cn[nH]c1.c1cn[nH]c1
InChIInChI=1S/4C18H17N2.C17H17F3N2P.C17H15N2.C16H13N2.C15H11N2.C9H7F3N3.C6H6BN4.C6H5NO2.C5H8O2.2C3H4N2.7Ir/c4*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;18-17(19,20)16(22)11-13(21)12-23(14-7-3-1-4-8-14)15-9-5-2-6-10-15;1-13-7-6-8-14(2)16(13)19-12-11-18-17(19)15-9-4-3-5-10-15;1-13-7-5-6-10-15(13)18-12-11-17-16(18)14-8-3-2-4-9-14;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;10-9(11,12)8(14)5-6(13)7-3-1-2-4-15-7;1-3-8-10(5-1)7-11-6-2-4-9-11;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;2*1-2-4-5-3-1;;;;;;;/h4*4-7,9-12H,1-3H3;1,3-5,7-11,21-22H,2,6,12H2;3-9,11-12H,1-2H3;2-8,10-12H,1H3;1-7,9-12H;1-5,13-14H;1-6H;1-4H,(H,8,9);3,6H,1-2H3;2*1-3H,(H,4,5);;;;;;;/q9*-1;;;;;;;;;;;;/p+1/b;;;;13-11-,22-16-;;;;6-5-,14-8-;;;;;;;;;;;;
InChIKeyJMEJUAQKOXYPQG-NIIGNKLISA-O
XLogP38.97
TPSA413.42 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds25
Heavy Atoms216
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004147.62
LogP ≤ 538.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 159392864 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 159392864?
The IUPAC name of CID 159392864 (CID 159392864) is not available.
What is the SMILES notation for CID 159392864?
The canonical SMILES for CID 159392864 is CC(=O)C=C(C)O.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cccc(C)c1-n1ccnc1-c1[c-]cccc1.Cc1ccccc1-n1ccnc1-c1[c-]cccc1.O=C(O)c1ccccn1.[B](n1cccn1)n1cccn1.[H]/N=C(/C=C(\[NH-])C[PH+](C1=CCCC=C1)c1ccccc1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1ccccn1)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccn1-c1ccccc1.c1cn[nH]c1.c1cn[nH]c1.
What is the InChIKey of CID 159392864?
The InChIKey is JMEJUAQKOXYPQG-NIIGNKLISA-O. The full InChI is InChI=1S/4C18H17N2.C17H17F3N2P.C17H15N2.C16H13N2.C15H11N2.C9H7F3N3.C6H6BN4.C6H5NO2.C5H8O2.2C3H4N2.7Ir/c4*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;18-17(19,20)16(22)11-13(21)12-23(14-7-3-1-4-8-14)15-9-5-2-6-10-15;1-13-7-6-8-14(2)16(13)19-12-11-18-17(19)15-9-4-3-5-10-15;1-13-7-5-6-10-15(13)18-12-11-17-16(18)14-8-3-2-4-9-14;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;10-9(11,12)8(14)5-6(13)7-3-1-2-4-15-7;1-3-8-10(5-1)7-11-6-2-4-9-11;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;2*1-2-4-5-3-1;;;;;;;/h4*4-7,9-12H,1-3H3;1,3-5,7-11,21-22H,2,6,12H2;3-9,11-12H,1-2H3;2-8,10-12H,1H3;1-7,9-12H;1-5,13-14H;1-6H;1-4H,(H,8,9);3,6H,1-2H3;2*1-3H,(H,4,5);;;;;;;/q9*-1;;;;;;;;;;;;/p+1/b;;;;13-11-,22-16-;;;;6-5-,14-8-;;;;;;;;;;;;.
What are the key properties of CID 159392864?
CID 159392864 has a molecular weight of 4147.62 g/mol, XLogP of 38.97, 25 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159392864 is sourced from PubChem (CID 159392864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).