iridium;2,2,6,6-tetramethylheptane-3,5-diol;bis(1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione)

C89H106IrN4O8-2 — CID 153309709

IUPACiridium;2,2,6,6-tetramethylheptane-3,5-diol;bis(1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione)
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.Cc1c(C)c(-c2ccnc(-c3[c-]cccc3)c2)c(C)c(C)c1-c1ccc(OCCCCCCCCN2C(=O)C=CC2=O)cc1.Cc1c(C)c(-c2ccnc(-c3[c-]cccc3)c2)c(C)c(C)c1-c1ccc(OCCCCCCCCN2C(=O)C=CC2=O)cc1.[Ir]
InChIInChI=1S/2C39H41N2O3.C11H24O2.Ir/c2*1-27-29(3)39(33-22-23-40-35(26-33)31-14-10-9-11-15-31)30(4)28(2)38(27)32-16-18-34(19-17-32)44-25-13-8-6-5-7-12-24-41-36(42)20-21-37(41)43;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*9-11,14,16-23,26H,5-8,12-13,24-25H2,1-4H3;8-9,12-13H,7H2,1-6H3;/q2*-1;;
InChIKeySHDVRKOOIGTKJG-UHFFFAOYSA-N
MW1552.06 g/mol
LogP19.71
Rot. Bonds28

About iridium;2,2,6,6-tetramethylheptane-3,5-diol;bis(1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione)

iridium;2,2,6,6-tetramethylheptane-3,5-diol;bis(1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione) (PubChem CID 153309709) has the molecular formula C89H106IrN4O8-2 and a molecular weight of 1552.06 g/mol. Its IUPAC name is iridium;2,2,6,6-tetramethylheptane-3,5-diol;bis(1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione).

Molecular Properties

Compound Nameiridium;2,2,6,6-tetramethylheptane-3,5-diol;bis(1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione)
PubChem CID153309709
Molecular FormulaC89H106IrN4O8-2
Molecular Weight1552.06 g/mol
Exact Mass1551.77
IUPAC Nameiridium;2,2,6,6-tetramethylheptane-3,5-diol;bis(1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione)
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.Cc1c(C)c(-c2ccnc(-c3[c-]cccc3)c2)c(C)c(C)c1-c1ccc(OCCCCCCCCN2C(=O)C=CC2=O)cc1.Cc1c(C)c(-c2ccnc(-c3[c-]cccc3)c2)c(C)c(C)c1-c1ccc(OCCCCCCCCN2C(=O)C=CC2=O)cc1.[Ir]
InChIInChI=1S/2C39H41N2O3.C11H24O2.Ir/c2*1-27-29(3)39(33-22-23-40-35(26-33)31-14-10-9-11-15-31)30(4)28(2)38(27)32-16-18-34(19-17-32)44-25-13-8-6-5-7-12-24-41-36(42)20-21-37(41)43;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*9-11,14,16-23,26H,5-8,12-13,24-25H2,1-4H3;8-9,12-13H,7H2,1-6H3;/q2*-1;;
InChIKeySHDVRKOOIGTKJG-UHFFFAOYSA-N
XLogP19.71
TPSA159.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001552.06
LogP ≤ 519.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5,6-bis(ethenyl)-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]-2H-pyridin-1-ide;5-but-3-enyl-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]pyridine;(Z)-1,4-dihydroxy-5-(4-phenylphenoxy)pent-3-en-2-one;iridium(3+)
CID 135991543
(Z)-4-[4-[3-(2-ethylhexoxy)-4-[4-[(Z)-1-hydroxy-3-oxobut-1-enyl]phenyl]phenyl]phenyl]-4-hydroxybut-3-en-2-one;bis(iridium);bis(2-phenylpyridine)
CID 58636183
[4-(3,5-Dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium;bis(2-phenylpyridine)
CID 59748581
bis(2-[9,9-didecyl-7-[4-[4-(oxan-2-yloxy)phenyl]phenyl]-3H-fluoren-3-id-2-yl]pyridine);platinum(2+)
CID 60042950
2-(9,9-didecyl-3H-fluoren-3-id-2-yl)pyridine;penta-1,4-dien-3-yl 9-[4-[4-(9,9-didecyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)phenyl]phenoxy]nonanoate;platinum(2+)
CID 60042986
(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-one;iridium;bis(2-phenylpyridine)
CID 91865945
9-[2,7-ditert-butyl-9-(6-oxo-5-phenyl-10H-benzo[c][1,5]naphthyridin-10-id-9-yl)xanthen-9-yl]-5-phenyl-10H-benzo[c][1,5]naphthyridin-10-id-6-one;platinum(2+)
CID 140824232
bis(4-[(E)-2-[4-[4-(9-ethenoxynonoxy)phenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol
CID 153309680
bis(4-[(E)-2-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]ethenyl]-2-phenylpyridine);iridium;pentane-2,4-diol
CID 153309683
4-[4-[7-(9,9-Dioctyl-7-phenylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine;4-[4-[7-[9,9-dioctyl-7-(4-undec-10-enoxyphenyl)fluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine;iridium;2,2,6,6-tetramethylheptane-3,5-diol
CID 153309696
2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-[4-(5-ethenoxypentoxy)phenyl]ethenyl]phenyl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-[4-[(E)-2-phenylethenyl]phenyl]pyridine;iridium;pentane-2,4-diol
CID 153309703
Bis(4-[4-[7-[9,9-dioctyl-7-(4-undec-10-enoxyphenyl)fluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-2-phenylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-diol
CID 153309711

Frequently Asked Questions

What is the IUPAC name of iridium;2,2,6,6-tetramethylheptane-3,5-diol;bis(1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione)?
The IUPAC name of iridium;2,2,6,6-tetramethylheptane-3,5-diol;bis(1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione) (CID 153309709) is iridium;2,2,6,6-tetramethylheptane-3,5-diol;bis(1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione).
What is the SMILES notation for iridium;2,2,6,6-tetramethylheptane-3,5-diol;bis(1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione)?
The canonical SMILES for iridium;2,2,6,6-tetramethylheptane-3,5-diol;bis(1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione) is CC(C)(C)C(O)CC(O)C(C)(C)C.Cc1c(C)c(-c2ccnc(-c3[c-]cccc3)c2)c(C)c(C)c1-c1ccc(OCCCCCCCCN2C(=O)C=CC2=O)cc1.Cc1c(C)c(-c2ccnc(-c3[c-]cccc3)c2)c(C)c(C)c1-c1ccc(OCCCCCCCCN2C(=O)C=CC2=O)cc1.[Ir].
What is the InChIKey of iridium;2,2,6,6-tetramethylheptane-3,5-diol;bis(1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione)?
The InChIKey is SHDVRKOOIGTKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C39H41N2O3.C11H24O2.Ir/c2*1-27-29(3)39(33-22-23-40-35(26-33)31-14-10-9-11-15-31)30(4)28(2)38(27)32-16-18-34(19-17-32)44-25-13-8-6-5-7-12-24-41-36(42)20-21-37(41)43;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*9-11,14,16-23,26H,5-8,12-13,24-25H2,1-4H3;8-9,12-13H,7H2,1-6H3;/q2*-1;;.
What are the key properties of iridium;2,2,6,6-tetramethylheptane-3,5-diol;bis(1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione)?
iridium;2,2,6,6-tetramethylheptane-3,5-diol;bis(1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione) has a molecular weight of 1552.06 g/mol, XLogP of 19.71, 28 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2,2,6,6-tetramethylheptane-3,5-diol;bis(1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione) is sourced from PubChem (CID 153309709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).