1,4-dihexyl-2,5-dimethylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;1-(4-ethoxyphenyl)-2,5-dihexyl-4-methylbenzene;2-(4-ethoxyphenyl)-7-methyl-9,9-dioctylfluorene;bis(iridium);bis(1-(4-methylphenoxy)pentane-2,4-diol)

C158H236Ir2O8 — CID 157139207

IUPAC1,4-dihexyl-2,5-dimethylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;1-(4-ethoxyphenyl)-2,5-dihexyl-4-methylbenzene;2-(4-ethoxyphenyl)-7-methyl-9,9-dioctylfluorene;bis(iridium);bis(1-(4-methylphenoxy)pentane-2,4-diol)
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(CCCCCC)c(C)cc3CCCCCC)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(OCC)cc3)cc21.CCCCCCc1cc(-c2ccc(OCC)cc2)c(CCCCCC)cc1C.CCCCCCc1cc(C)c(CCCCCC)cc1C.Cc1ccc(OCC(O)CC(C)O)cc1.Cc1ccc(OCC(O)CC(C)O)cc1.[Ir].[Ir]
InChIInChI=1S/C49H74.C38H52O.C27H40O.C20H34.2C12H18O3.2Ir/c1-7-11-15-19-21-25-33-49(34-26-22-20-16-12-8-2)47-35-39(5)29-31-44(47)45-32-30-43(38-48(45)49)46-37-41(27-23-17-13-9-3)40(6)36-42(46)28-24-18-14-10-4;1-5-8-10-12-14-16-26-38(27-17-15-13-11-9-6-2)36-28-30(4)18-24-34(36)35-25-21-32(29-37(35)38)31-19-22-33(23-20-31)39-7-3;1-5-8-10-12-14-24-21-27(23-16-18-26(19-17-23)28-7-3)25(20-22(24)4)15-13-11-9-6-2;1-5-7-9-11-13-19-15-18(4)20(16-17(19)3)14-12-10-8-6-2;2*1-9-3-5-12(6-4-9)15-8-11(14)7-10(2)13;;/h29-32,35-38H,7-28,33-34H2,1-6H3;18-25,28-29H,5-17,26-27H2,1-4H3;16-21H,5-15H2,1-4H3;15-16H,5-14H2,1-4H3;2*3-6,10-11,13-14H,7-8H2,1-2H3;;
InChIKeyHKWBRZDUVDWEHP-UHFFFAOYSA-N
MW2648.05 g/mol
LogP45.67
Rot. Bonds75

About 1,4-dihexyl-2,5-dimethylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;1-(4-ethoxyphenyl)-2,5-dihexyl-4-methylbenzene;2-(4-ethoxyphenyl)-7-methyl-9,9-dioctylfluorene;bis(iridium);bis(1-(4-methylphenoxy)pentane-2,4-diol)

1,4-dihexyl-2,5-dimethylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;1-(4-ethoxyphenyl)-2,5-dihexyl-4-methylbenzene;2-(4-ethoxyphenyl)-7-methyl-9,9-dioctylfluorene;bis(iridium);bis(1-(4-methylphenoxy)pentane-2,4-diol) (PubChem CID 157139207) has the molecular formula C158H236Ir2O8 and a molecular weight of 2648.05 g/mol. Its IUPAC name is 1,4-dihexyl-2,5-dimethylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;1-(4-ethoxyphenyl)-2,5-dihexyl-4-methylbenzene;2-(4-ethoxyphenyl)-7-methyl-9,9-dioctylfluorene;bis(iridium);bis(1-(4-methylphenoxy)pentane-2,4-diol).

Molecular Properties

Compound Name1,4-dihexyl-2,5-dimethylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;1-(4-ethoxyphenyl)-2,5-dihexyl-4-methylbenzene;2-(4-ethoxyphenyl)-7-methyl-9,9-dioctylfluorene;bis(iridium);bis(1-(4-methylphenoxy)pentane-2,4-diol)
PubChem CID157139207
Molecular FormulaC158H236Ir2O8
Molecular Weight2648.05 g/mol
Exact Mass2647.73
IUPAC Name1,4-dihexyl-2,5-dimethylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;1-(4-ethoxyphenyl)-2,5-dihexyl-4-methylbenzene;2-(4-ethoxyphenyl)-7-methyl-9,9-dioctylfluorene;bis(iridium);bis(1-(4-methylphenoxy)pentane-2,4-diol)
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(CCCCCC)c(C)cc3CCCCCC)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(OCC)cc3)cc21.CCCCCCc1cc(-c2ccc(OCC)cc2)c(CCCCCC)cc1C.CCCCCCc1cc(C)c(CCCCCC)cc1C.Cc1ccc(OCC(O)CC(C)O)cc1.Cc1ccc(OCC(O)CC(C)O)cc1.[Ir].[Ir]
InChIInChI=1S/C49H74.C38H52O.C27H40O.C20H34.2C12H18O3.2Ir/c1-7-11-15-19-21-25-33-49(34-26-22-20-16-12-8-2)47-35-39(5)29-31-44(47)45-32-30-43(38-48(45)49)46-37-41(27-23-17-13-9-3)40(6)36-42(46)28-24-18-14-10-4;1-5-8-10-12-14-16-26-38(27-17-15-13-11-9-6-2)36-28-30(4)18-24-34(36)35-25-21-32(29-37(35)38)31-19-22-33(23-20-31)39-7-3;1-5-8-10-12-14-24-21-27(23-16-18-26(19-17-23)28-7-3)25(20-22(24)4)15-13-11-9-6-2;1-5-7-9-11-13-19-15-18(4)20(16-17(19)3)14-12-10-8-6-2;2*1-9-3-5-12(6-4-9)15-8-11(14)7-10(2)13;;/h29-32,35-38H,7-28,33-34H2,1-6H3;18-25,28-29H,5-17,26-27H2,1-4H3;16-21H,5-15H2,1-4H3;15-16H,5-14H2,1-4H3;2*3-6,10-11,13-14H,7-8H2,1-2H3;;
InChIKeyHKWBRZDUVDWEHP-UHFFFAOYSA-N
XLogP45.67
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds75
Heavy Atoms168
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002648.05
LogP ≤ 545.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,4-dihexyl-2,5-dimethylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;1-(4-ethoxyphenyl)-2,5-dihexyl-4-methylbenzene;2-(4-ethoxyphenyl)-7-methyl-9,9-dioctylfluorene;bis(iridium);bis(1-(4-methylphenoxy)pentane-2,4-diol) with MolForge

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Related Compounds

2-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene
CID 58720499
9,9-bis[4-(2-ethoxyethoxy)phenyl]-2-methyl-7-(4-methyl-2,5-dioctylphenyl)fluorene
CID 59821626
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
1,4-dibromo-2,5-dihexylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160812162
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine
CID 58904109
2-[4-(4-methylphenyl)phenyl]-9,9-dioctyl-7-[4-(4-phenylmethoxyphenyl)phenyl]fluorene
CID 130409824
3-hexyl-5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)thiophene
CID 90148210
2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene
CID 71124155
2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene
CID 158441043
2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene
CID 71079155
2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-7-methyl-9,9-dipropylfluorene
CID 58012931

Frequently Asked Questions

What is the IUPAC name of 1,4-dihexyl-2,5-dimethylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;1-(4-ethoxyphenyl)-2,5-dihexyl-4-methylbenzene;2-(4-ethoxyphenyl)-7-methyl-9,9-dioctylfluorene;bis(iridium);bis(1-(4-methylphenoxy)pentane-2,4-diol)?
The IUPAC name of 1,4-dihexyl-2,5-dimethylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;1-(4-ethoxyphenyl)-2,5-dihexyl-4-methylbenzene;2-(4-ethoxyphenyl)-7-methyl-9,9-dioctylfluorene;bis(iridium);bis(1-(4-methylphenoxy)pentane-2,4-diol) (CID 157139207) is 1,4-dihexyl-2,5-dimethylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;1-(4-ethoxyphenyl)-2,5-dihexyl-4-methylbenzene;2-(4-ethoxyphenyl)-7-methyl-9,9-dioctylfluorene;bis(iridium);bis(1-(4-methylphenoxy)pentane-2,4-diol).
What is the SMILES notation for 1,4-dihexyl-2,5-dimethylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;1-(4-ethoxyphenyl)-2,5-dihexyl-4-methylbenzene;2-(4-ethoxyphenyl)-7-methyl-9,9-dioctylfluorene;bis(iridium);bis(1-(4-methylphenoxy)pentane-2,4-diol)?
The canonical SMILES for 1,4-dihexyl-2,5-dimethylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;1-(4-ethoxyphenyl)-2,5-dihexyl-4-methylbenzene;2-(4-ethoxyphenyl)-7-methyl-9,9-dioctylfluorene;bis(iridium);bis(1-(4-methylphenoxy)pentane-2,4-diol) is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(CCCCCC)c(C)cc3CCCCCC)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(OCC)cc3)cc21.CCCCCCc1cc(-c2ccc(OCC)cc2)c(CCCCCC)cc1C.CCCCCCc1cc(C)c(CCCCCC)cc1C.Cc1ccc(OCC(O)CC(C)O)cc1.Cc1ccc(OCC(O)CC(C)O)cc1.[Ir].[Ir].
What is the InChIKey of 1,4-dihexyl-2,5-dimethylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;1-(4-ethoxyphenyl)-2,5-dihexyl-4-methylbenzene;2-(4-ethoxyphenyl)-7-methyl-9,9-dioctylfluorene;bis(iridium);bis(1-(4-methylphenoxy)pentane-2,4-diol)?
The InChIKey is HKWBRZDUVDWEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H74.C38H52O.C27H40O.C20H34.2C12H18O3.2Ir/c1-7-11-15-19-21-25-33-49(34-26-22-20-16-12-8-2)47-35-39(5)29-31-44(47)45-32-30-43(38-48(45)49)46-37-41(27-23-17-13-9-3)40(6)36-42(46)28-24-18-14-10-4;1-5-8-10-12-14-16-26-38(27-17-15-13-11-9-6-2)36-28-30(4)18-24-34(36)35-25-21-32(29-37(35)38)31-19-22-33(23-20-31)39-7-3;1-5-8-10-12-14-24-21-27(23-16-18-26(19-17-23)28-7-3)25(20-22(24)4)15-13-11-9-6-2;1-5-7-9-11-13-19-15-18(4)20(16-17(19)3)14-12-10-8-6-2;2*1-9-3-5-12(6-4-9)15-8-11(14)7-10(2)13;;/h29-32,35-38H,7-28,33-34H2,1-6H3;18-25,28-29H,5-17,26-27H2,1-4H3;16-21H,5-15H2,1-4H3;15-16H,5-14H2,1-4H3;2*3-6,10-11,13-14H,7-8H2,1-2H3;;.
What are the key properties of 1,4-dihexyl-2,5-dimethylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;1-(4-ethoxyphenyl)-2,5-dihexyl-4-methylbenzene;2-(4-ethoxyphenyl)-7-methyl-9,9-dioctylfluorene;bis(iridium);bis(1-(4-methylphenoxy)pentane-2,4-diol)?
1,4-dihexyl-2,5-dimethylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;1-(4-ethoxyphenyl)-2,5-dihexyl-4-methylbenzene;2-(4-ethoxyphenyl)-7-methyl-9,9-dioctylfluorene;bis(iridium);bis(1-(4-methylphenoxy)pentane-2,4-diol) has a molecular weight of 2648.05 g/mol, XLogP of 45.67, 75 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihexyl-2,5-dimethylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;1-(4-ethoxyphenyl)-2,5-dihexyl-4-methylbenzene;2-(4-ethoxyphenyl)-7-methyl-9,9-dioctylfluorene;bis(iridium);bis(1-(4-methylphenoxy)pentane-2,4-diol) is sourced from PubChem (CID 157139207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).