CID 159271606

C158H118F6Ir5N24OS-10 — CID 159271606

IUPAC—
SMILESCN(C)c1ccc2c3c(-c4ccccc4)cc[c-]c3c3nccn3c2c1.Cc1cc2c3ccc[c-]c3c3nc4cc5ccccc5cc4n3c2cc1C.Cc1ccc2c(c1)c1ccc[c-]c1c1nc(CC(C)(C)C)cn21.Cc1cccc(C)c1-n1ccnc1-c1[c-]ccc(C(F)(F)F)c1.Cc1n[n-]c(-c2ccccn2)n1.[H]/N=C(/C=[C-]\Nc1ccccn1)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1nc3nccnc3n1c1ccccc21.[c-]1cccc2c1c1nc3sccc3n1c1ccccc21.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1C1=NCCO1
InChIInChI=1S/C25H17N2.C23H18N3.C21H21N2.C18H14F3N2.C17H9N4.C17H9N2S.C11H8N.C9H7F3N3.C9H8NO.C8H7N4.5Ir/c1-15-11-21-19-9-5-6-10-20(19)25-26-22-13-17-7-3-4-8-18(17)14-24(22)27(25)23(21)12-16(15)2;1-25(2)17-11-12-19-21(15-17)26-14-13-24-23(26)20-10-6-9-18(22(19)20)16-7-4-3-5-8-16;1-14-9-10-19-18(11-14)16-7-5-6-8-17(16)20-22-15(13-23(19)20)12-21(2,3)4;1-12-5-3-6-13(2)16(12)23-10-9-22-17(23)14-7-4-8-15(11-14)18(19,20)21;1-2-7-13-11(5-1)12-6-3-4-8-14(12)21-16(13)20-15-17(21)19-10-9-18-15;1-2-7-13-11(5-1)12-6-3-4-8-14(12)19-15-9-10-20-17(15)18-16(13)19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9(11,12)7(13)4-6-15-8-3-1-2-5-14-8;1-2-4-8(5-3-1)9-10-6-7-11-9;1-6-10-8(12-11-6)7-4-2-3-5-9-7;;;;;/h3-9,11-14H,1-2H3;3-9,11-15H,1-2H3;5-7,9-11,13H,12H2,1-4H3;3-6,8-11H,1-2H3;1-6,8-10H;1-6,8-10H;1-6,8-9H;1-5,13H,(H,14,15);1-4H,6-7H2;2-5H,1H3;;;;;/q10*-1;;;;;/b;;;;;;;13-7-;;;;;;;
InChIKeyQCUSWCDREMKLIB-PQXKPLRESA-N
MW3475.99 g/mol
LogP36.89
Rot. Bonds11

About CID 159271606

CID 159271606 (PubChem CID 159271606) has the molecular formula C158H118F6Ir5N24OS-10 and a molecular weight of 3475.99 g/mol.

Molecular Properties

Compound NameCID 159271606
PubChem CID159271606
Molecular FormulaC158H118F6Ir5N24OS-10
Molecular Weight3475.99 g/mol
Exact Mass3477.77
IUPAC Name—
SMILESCN(C)c1ccc2c3c(-c4ccccc4)cc[c-]c3c3nccn3c2c1.Cc1cc2c3ccc[c-]c3c3nc4cc5ccccc5cc4n3c2cc1C.Cc1ccc2c(c1)c1ccc[c-]c1c1nc(CC(C)(C)C)cn21.Cc1cccc(C)c1-n1ccnc1-c1[c-]ccc(C(F)(F)F)c1.Cc1n[n-]c(-c2ccccn2)n1.[H]/N=C(/C=[C-]\Nc1ccccn1)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1nc3nccnc3n1c1ccccc21.[c-]1cccc2c1c1nc3sccc3n1c1ccccc21.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1C1=NCCO1
InChIInChI=1S/C25H17N2.C23H18N3.C21H21N2.C18H14F3N2.C17H9N4.C17H9N2S.C11H8N.C9H7F3N3.C9H8NO.C8H7N4.5Ir/c1-15-11-21-19-9-5-6-10-20(19)25-26-22-13-17-7-3-4-8-18(17)14-24(22)27(25)23(21)12-16(15)2;1-25(2)17-11-12-19-21(15-17)26-14-13-24-23(26)20-10-6-9-18(22(19)20)16-7-4-3-5-8-16;1-14-9-10-19-18(11-14)16-7-5-6-8-17(16)20-22-15(13-23(19)20)12-21(2,3)4;1-12-5-3-6-13(2)16(12)23-10-9-22-17(23)14-7-4-8-15(11-14)18(19,20)21;1-2-7-13-11(5-1)12-6-3-4-8-14(12)21-16(13)20-15-17(21)19-10-9-18-15;1-2-7-13-11(5-1)12-6-3-4-8-14(12)19-15-9-10-20-17(15)18-16(13)19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9(11,12)7(13)4-6-15-8-3-1-2-5-14-8;1-2-4-8(5-3-1)9-10-6-7-11-9;1-6-10-8(12-11-6)7-4-2-3-5-9-7;;;;;/h3-9,11-14H,1-2H3;3-9,11-15H,1-2H3;5-7,9-11,13H,12H2,1-4H3;3-6,8-11H,1-2H3;1-6,8-10H;1-6,8-10H;1-6,8-9H;1-5,13H,(H,14,15);1-4H,6-7H2;2-5H,1H3;;;;;/q10*-1;;;;;/b;;;;;;;13-7-;;;;;;;
InChIKeyQCUSWCDREMKLIB-PQXKPLRESA-N
XLogP36.89
TPSA269.36 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds11
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003475.99
LogP ≤ 536.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159271606?
The IUPAC name of CID 159271606 (CID 159271606) is not available.
What is the SMILES notation for CID 159271606?
The canonical SMILES for CID 159271606 is CN(C)c1ccc2c3c(-c4ccccc4)cc[c-]c3c3nccn3c2c1.Cc1cc2c3ccc[c-]c3c3nc4cc5ccccc5cc4n3c2cc1C.Cc1ccc2c(c1)c1ccc[c-]c1c1nc(CC(C)(C)C)cn21.Cc1cccc(C)c1-n1ccnc1-c1[c-]ccc(C(F)(F)F)c1.Cc1n[n-]c(-c2ccccn2)n1.[H]/N=C(/C=[C-]\Nc1ccccn1)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1nc3nccnc3n1c1ccccc21.[c-]1cccc2c1c1nc3sccc3n1c1ccccc21.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1C1=NCCO1.
What is the InChIKey of CID 159271606?
The InChIKey is QCUSWCDREMKLIB-PQXKPLRESA-N. The full InChI is InChI=1S/C25H17N2.C23H18N3.C21H21N2.C18H14F3N2.C17H9N4.C17H9N2S.C11H8N.C9H7F3N3.C9H8NO.C8H7N4.5Ir/c1-15-11-21-19-9-5-6-10-20(19)25-26-22-13-17-7-3-4-8-18(17)14-24(22)27(25)23(21)12-16(15)2;1-25(2)17-11-12-19-21(15-17)26-14-13-24-23(26)20-10-6-9-18(22(19)20)16-7-4-3-5-8-16;1-14-9-10-19-18(11-14)16-7-5-6-8-17(16)20-22-15(13-23(19)20)12-21(2,3)4;1-12-5-3-6-13(2)16(12)23-10-9-22-17(23)14-7-4-8-15(11-14)18(19,20)21;1-2-7-13-11(5-1)12-6-3-4-8-14(12)21-16(13)20-15-17(21)19-10-9-18-15;1-2-7-13-11(5-1)12-6-3-4-8-14(12)19-15-9-10-20-17(15)18-16(13)19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9(11,12)7(13)4-6-15-8-3-1-2-5-14-8;1-2-4-8(5-3-1)9-10-6-7-11-9;1-6-10-8(12-11-6)7-4-2-3-5-9-7;;;;;/h3-9,11-14H,1-2H3;3-9,11-15H,1-2H3;5-7,9-11,13H,12H2,1-4H3;3-6,8-11H,1-2H3;1-6,8-10H;1-6,8-10H;1-6,8-9H;1-5,13H,(H,14,15);1-4H,6-7H2;2-5H,1H3;;;;;/q10*-1;;;;;/b;;;;;;;13-7-;;;;;;;.
What are the key properties of CID 159271606?
CID 159271606 has a molecular weight of 3475.99 g/mol, XLogP of 36.89, 11 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159271606 is sourced from PubChem (CID 159271606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).