CID 158854207

C123H90F18Ir5N30O4-8 — CID 158854207

IUPAC—
SMILESCc1c(C)n(C)c2cc(-c3nc(C(F)(F)F)n[n-]3)ncc12.Cc1c(C)n(C)c2cc(C(=O)O)ncc12.Cc1c(C)n(C)c2cnc(C(=O)O)cc12.Cc1cccc(C)c1-n1ccnc1-c1[c-]ccnc1.Cc1cn(-c2ccccc2)c(-c2[c-]ccnc2)n1.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.FC(F)(F)c1c[nH]c(-c2[c-]ccnc2)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C16H14N3.2C15H7F3N3.C15H12N3.C13H11F3N5.2C11H12N2O2.3C9H5F3N3.5Ir/c1-12-5-3-6-13(2)15(12)19-10-9-18-16(19)14-7-4-8-17-11-14;2*16-15(17,18)12-6-5-10-13(20-12)9-3-1-2-4-11(9)21-8-7-19-14(10)21;1-12-11-18(14-7-3-2-4-8-14)15(17-12)13-6-5-9-16-10-13;1-6-7(2)21(3)10-4-9(17-5-8(6)10)11-18-12(20-19-11)13(14,15)16;1-6-7(2)13(3)10-4-9(11(14)15)12-5-8(6)10;1-6-7(2)13(3)10-5-12-9(11(14)15)4-8(6)10;10-9(11,12)7-5-14-8(15-7)6-2-1-3-13-4-6;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;;;/h3-6,8-11H,1-2H3;2*1-4,6-8H;2-5,7-11H,1H3;4-5H,1-3H3;2*4-5H,1-3H3,(H,14,15);1,3-5H,(H,14,15);2*1-5H;;;;;/q5*-1;;;3*-1;;;;;
InChIKeyZAFZLFPXMMKQPK-UHFFFAOYSA-N
MW3355.33 g/mol
LogP27.02
Rot. Bonds10

About CID 158854207

CID 158854207 (PubChem CID 158854207) has the molecular formula C123H90F18Ir5N30O4-8 and a molecular weight of 3355.33 g/mol.

Molecular Properties

Compound NameCID 158854207
PubChem CID158854207
Molecular FormulaC123H90F18Ir5N30O4-8
Molecular Weight3355.33 g/mol
Exact Mass3357.57
IUPAC Name—
SMILESCc1c(C)n(C)c2cc(-c3nc(C(F)(F)F)n[n-]3)ncc12.Cc1c(C)n(C)c2cc(C(=O)O)ncc12.Cc1c(C)n(C)c2cnc(C(=O)O)cc12.Cc1cccc(C)c1-n1ccnc1-c1[c-]ccnc1.Cc1cn(-c2ccccc2)c(-c2[c-]ccnc2)n1.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.FC(F)(F)c1c[nH]c(-c2[c-]ccnc2)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C16H14N3.2C15H7F3N3.C15H12N3.C13H11F3N5.2C11H12N2O2.3C9H5F3N3.5Ir/c1-12-5-3-6-13(2)15(12)19-10-9-18-16(19)14-7-4-8-17-11-14;2*16-15(17,18)12-6-5-10-13(20-12)9-3-1-2-4-11(9)21-8-7-19-14(10)21;1-12-11-18(14-7-3-2-4-8-14)15(17-12)13-6-5-9-16-10-13;1-6-7(2)21(3)10-4-9(17-5-8(6)10)11-18-12(20-19-11)13(14,15)16;1-6-7(2)13(3)10-4-9(11(14)15)12-5-8(6)10;1-6-7(2)13(3)10-5-12-9(11(14)15)4-8(6)10;10-9(11,12)7-5-14-8(15-7)6-2-1-3-13-4-6;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;;;/h3-6,8-11H,1-2H3;2*1-4,6-8H;2-5,7-11H,1H3;4-5H,1-3H3;2*4-5H,1-3H3,(H,14,15);1,3-5H,(H,14,15);2*1-5H;;;;;/q5*-1;;;3*-1;;;;;
InChIKeyZAFZLFPXMMKQPK-UHFFFAOYSA-N
XLogP27.02
TPSA411.07 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds10
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003355.33
LogP ≤ 527.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze CID 158854207 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 158854207?
The IUPAC name of CID 158854207 (CID 158854207) is not available.
What is the SMILES notation for CID 158854207?
The canonical SMILES for CID 158854207 is Cc1c(C)n(C)c2cc(-c3nc(C(F)(F)F)n[n-]3)ncc12.Cc1c(C)n(C)c2cc(C(=O)O)ncc12.Cc1c(C)n(C)c2cnc(C(=O)O)cc12.Cc1cccc(C)c1-n1ccnc1-c1[c-]ccnc1.Cc1cn(-c2ccccc2)c(-c2[c-]ccnc2)n1.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.FC(F)(F)c1c[nH]c(-c2[c-]ccnc2)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 158854207?
The InChIKey is ZAFZLFPXMMKQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N3.2C15H7F3N3.C15H12N3.C13H11F3N5.2C11H12N2O2.3C9H5F3N3.5Ir/c1-12-5-3-6-13(2)15(12)19-10-9-18-16(19)14-7-4-8-17-11-14;2*16-15(17,18)12-6-5-10-13(20-12)9-3-1-2-4-11(9)21-8-7-19-14(10)21;1-12-11-18(14-7-3-2-4-8-14)15(17-12)13-6-5-9-16-10-13;1-6-7(2)21(3)10-4-9(17-5-8(6)10)11-18-12(20-19-11)13(14,15)16;1-6-7(2)13(3)10-4-9(11(14)15)12-5-8(6)10;1-6-7(2)13(3)10-5-12-9(11(14)15)4-8(6)10;10-9(11,12)7-5-14-8(15-7)6-2-1-3-13-4-6;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;;;/h3-6,8-11H,1-2H3;2*1-4,6-8H;2-5,7-11H,1H3;4-5H,1-3H3;2*4-5H,1-3H3,(H,14,15);1,3-5H,(H,14,15);2*1-5H;;;;;/q5*-1;;;3*-1;;;;;.
What are the key properties of CID 158854207?
CID 158854207 has a molecular weight of 3355.33 g/mol, XLogP of 27.02, 10 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158854207 is sourced from PubChem (CID 158854207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).