2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;bis(iridium(3+));methane;4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;4-(N-phenylanilino)phenol;tetrakis(2-phenyl-1,3-benzothiazole)

C158H155ClIr2N8O4S4 — CID 160751653

About 2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;bis(iridium(3+));methane;4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;4-(N-phenylanilino)phenol;tetrakis(2-phenyl-1,3-benzothiazole)

2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;bis(iridium(3+));methane;4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;4-(N-phenylanilino)phenol;tetrakis(2-phenyl-1,3-benzothiazole) (PubChem CID 160751653) has the molecular formula C158H155ClIr2N8O4S4 and a molecular weight of 2778.18 g/mol. Its IUPAC name is 2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;bis(iridium(3+));methane;4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;4-(N-phenylanilino)phenol;tetrakis(2-phenyl-1,3-benzothiazole).

Molecular Properties

• Compound Name: 2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;bis(iridium(3+));methane;4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;4-(N-phenylanilino)phenol;tetrakis(2-phenyl-1,3-benzothiazole)
• PubChem CID: 160751653
• Molecular Formula: C158H155ClIr2N8O4S4
• Molecular Weight: 2778.18 g/mol
• Exact Mass: 2777.00
• IUPAC Name: 2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;bis(iridium(3+));methane;4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;4-(N-phenylanilino)phenol;tetrakis(2-phenyl-1,3-benzothiazole)
• SMILES: C.C.C.C.C.C.C.C.CC(Cc1ccc(CCl)cc1)CC(C)c1ccc(COc2cc[c-]c(-c3ccccn3)c2)cc1.CC(Cc1ccc(COc2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)CC(C)c1ccc(COc2cc[c-]c(-c3ccccn3)c2)cc1.Oc1ccc(N(c2ccccc2)c2ccccc2)cc1.[Ir+3].[Ir+3].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1
• InChI: InChI=1S/C49H45N2O2.C31H31ClNO.C18H15NO.4C13H8NS.8CH4.2Ir/c1-37(32-38(2)42-25-23-41(24-26-42)36-53-48-17-11-12-43(34-48)49-18-9-10-31-50-49)33-39-19-21-40(22-20-39)35-52-47-29-27-46(28-30-47)51(44-13-5-3-6-14-44)45-15-7-4-8-16-45;1-23(19-25-9-11-26(21-32)12-10-25)18-24(2)28-15-13-27(14-16-28)22-34-30-7-5-6-29(20-30)31-8-3-4-17-33-31;20-18-13-11-17(12-14-18)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16;4*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;;;;;;;;;;/h3-11,13-31,34,37-38H,32-33,35-36H2,1-2H3;3-5,7-17,20,23-24H,18-19,21-22H2,1-2H3;1-14,20H;4*1-6,8-9H;8*1H4;;/q2*-1;;4*-1;;;;;;;;;2*+3
• InChIKey: MHBWPKMZKXMMPM-UHFFFAOYSA-N
• XLogP: 45.79
• TPSA: 131.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2778.18
LogP ≤ 5	45.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;bis(iridium(3+));methane;4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;4-(N-phenylanilino)phenol;tetrakis(2-phenyl-1,3-benzothiazole)?

The IUPAC name of 2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;bis(iridium(3+));methane;4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;4-(N-phenylanilino)phenol;tetrakis(2-phenyl-1,3-benzothiazole) (CID 160751653) is 2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;bis(iridium(3+));methane;4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;4-(N-phenylanilino)phenol;tetrakis(2-phenyl-1,3-benzothiazole).

What is the SMILES notation for 2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;bis(iridium(3+));methane;4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;4-(N-phenylanilino)phenol;tetrakis(2-phenyl-1,3-benzothiazole)?

The canonical SMILES for 2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;bis(iridium(3+));methane;4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;4-(N-phenylanilino)phenol;tetrakis(2-phenyl-1,3-benzothiazole) is C.C.C.C.C.C.C.C.CC(Cc1ccc(CCl)cc1)CC(C)c1ccc(COc2cc[c-]c(-c3ccccn3)c2)cc1.CC(Cc1ccc(COc2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)CC(C)c1ccc(COc2cc[c-]c(-c3ccccn3)c2)cc1.Oc1ccc(N(c2ccccc2)c2ccccc2)cc1.[Ir+3].[Ir+3].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.

What is the InChIKey of 2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;bis(iridium(3+));methane;4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;4-(N-phenylanilino)phenol;tetrakis(2-phenyl-1,3-benzothiazole)?

The InChIKey is MHBWPKMZKXMMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45N2O2.C31H31ClNO.C18H15NO.4C13H8NS.8CH4.2Ir/c1-37(32-38(2)42-25-23-41(24-26-42)36-53-48-17-11-12-43(34-48)49-18-9-10-31-50-49)33-39-19-21-40(22-20-39)35-52-47-29-27-46(28-30-47)51(44-13-5-3-6-14-44)45-15-7-4-8-16-45;1-23(19-25-9-11-26(21-32)12-10-25)18-24(2)28-15-13-27(14-16-28)22-34-30-7-5-6-29(20-30)31-8-3-4-17-33-31;20-18-13-11-17(12-14-18)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16;4*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;;;;;;;;;;/h3-11,13-31,34,37-38H,32-33,35-36H2,1-2H3;3-5,7-17,20,23-24H,18-19,21-22H2,1-2H3;1-14,20H;4*1-6,8-9H;8*1H4;;/q2*-1;;4*-1;;;;;;;;;2*+3.

What are the key properties of 2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;bis(iridium(3+));methane;4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;4-(N-phenylanilino)phenol;tetrakis(2-phenyl-1,3-benzothiazole)?

2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;bis(iridium(3+));methane;4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;4-(N-phenylanilino)phenol;tetrakis(2-phenyl-1,3-benzothiazole) has a molecular weight of 2778.18 g/mol, XLogP of 45.79, 32 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;bis(iridium(3+));methane;4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;4-(N-phenylanilino)phenol;tetrakis(2-phenyl-1,3-benzothiazole) is sourced from PubChem (CID 160751653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).