2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;2-(3-bromobenzene-6-id-1-yl)pyridine;iridium

C76H81BrIrN2O2S-2 — CID 58915728

IUPAC2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;2-(3-bromobenzene-6-id-1-yl)pyridine;iridium
SMILESBrc1cc[c-]c(-c2ccccn2)c1.CCCCCCCCOc1cc2c(cc1-c1cc[c-]c(-c3ccccn3)c1)sc1cc(-c3cc(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c3)c(OCCCCCCCC)cc12.[Ir]
InChIInChI=1S/C65H74NO2S.C11H7BrN.Ir/c1-9-11-13-15-17-21-36-67-60-42-57-58-43-61(68-37-22-18-16-14-12-10-2)56(45-63(58)69-62(57)44-55(60)48-24-23-25-49(38-48)59-26-19-20-35-66-59)52-40-50(46-27-31-53(32-28-46)64(3,4)5)39-51(41-52)47-29-33-54(34-30-47)65(6,7)8;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;/h19-20,23-24,26-35,38-45H,9-18,21-22,36-37H2,1-8H3;1-3,5-8H;/q2*-1;
InChIKeyXHVHGNBSZJZWAN-UHFFFAOYSA-N
MW1358.68 g/mol
LogP22.97
Rot. Bonds22

About 2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;2-(3-bromobenzene-6-id-1-yl)pyridine;iridium

2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;2-(3-bromobenzene-6-id-1-yl)pyridine;iridium (PubChem CID 58915728) has the molecular formula C76H81BrIrN2O2S-2 and a molecular weight of 1358.68 g/mol. Its IUPAC name is 2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;2-(3-bromobenzene-6-id-1-yl)pyridine;iridium.

Molecular Properties

Compound Name2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;2-(3-bromobenzene-6-id-1-yl)pyridine;iridium
PubChem CID58915728
Molecular FormulaC76H81BrIrN2O2S-2
Molecular Weight1358.68 g/mol
Exact Mass1357.48
IUPAC Name2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;2-(3-bromobenzene-6-id-1-yl)pyridine;iridium
SMILESBrc1cc[c-]c(-c2ccccn2)c1.CCCCCCCCOc1cc2c(cc1-c1cc[c-]c(-c3ccccn3)c1)sc1cc(-c3cc(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c3)c(OCCCCCCCC)cc12.[Ir]
InChIInChI=1S/C65H74NO2S.C11H7BrN.Ir/c1-9-11-13-15-17-21-36-67-60-42-57-58-43-61(68-37-22-18-16-14-12-10-2)56(45-63(58)69-62(57)44-55(60)48-24-23-25-49(38-48)59-26-19-20-35-66-59)52-40-50(46-27-31-53(32-28-46)64(3,4)5)39-51(41-52)47-29-33-54(34-30-47)65(6,7)8;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;/h19-20,23-24,26-35,38-45H,9-18,21-22,36-37H2,1-8H3;1-3,5-8H;/q2*-1;
InChIKeyXHVHGNBSZJZWAN-UHFFFAOYSA-N
XLogP22.97
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001358.68
LogP ≤ 522.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 164939697
1-[4-[3-(4-Tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 176623415
7-[3-Tert-butyl-5-[3-tert-butyl-5-[2-(4-tert-butylphenyl)-4-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]phenoxy]phenyl]-2-(4-tert-butylphenyl)-4-(trifluoromethyl)thieno[2,3-c]pyridine
CID 177073439
5-Dibenzothiophen-2-yloxy-10-naphthalen-1-ylbenzo[g]isoquinoline
CID 57912708
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CID 57912972
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CID 57913173
2-[3-[7-[3,5-Bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;iridium
CID 58915734
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CID 70965242
2-[2-[(3Z,5E)-7-methylidene-9-[8-[(2E,4Z)-2-pyridin-2-ylhepta-2,4,6-trienyl]dibenzothiophen-2-yl]-2H-1-benzoxonin-5-yl]phenyl]pyridine
CID 88569173
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CID 90250479
3-[6-Butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-4-methylpyridine
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CID 118264511

Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;2-(3-bromobenzene-6-id-1-yl)pyridine;iridium?
The IUPAC name of 2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;2-(3-bromobenzene-6-id-1-yl)pyridine;iridium (CID 58915728) is 2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;2-(3-bromobenzene-6-id-1-yl)pyridine;iridium.
What is the SMILES notation for 2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;2-(3-bromobenzene-6-id-1-yl)pyridine;iridium?
The canonical SMILES for 2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;2-(3-bromobenzene-6-id-1-yl)pyridine;iridium is Brc1cc[c-]c(-c2ccccn2)c1.CCCCCCCCOc1cc2c(cc1-c1cc[c-]c(-c3ccccn3)c1)sc1cc(-c3cc(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c3)c(OCCCCCCCC)cc12.[Ir].
What is the InChIKey of 2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;2-(3-bromobenzene-6-id-1-yl)pyridine;iridium?
The InChIKey is XHVHGNBSZJZWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H74NO2S.C11H7BrN.Ir/c1-9-11-13-15-17-21-36-67-60-42-57-58-43-61(68-37-22-18-16-14-12-10-2)56(45-63(58)69-62(57)44-55(60)48-24-23-25-49(38-48)59-26-19-20-35-66-59)52-40-50(46-27-31-53(32-28-46)64(3,4)5)39-51(41-52)47-29-33-54(34-30-47)65(6,7)8;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;/h19-20,23-24,26-35,38-45H,9-18,21-22,36-37H2,1-8H3;1-3,5-8H;/q2*-1;.
What are the key properties of 2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;2-(3-bromobenzene-6-id-1-yl)pyridine;iridium?
2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;2-(3-bromobenzene-6-id-1-yl)pyridine;iridium has a molecular weight of 1358.68 g/mol, XLogP of 22.97, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-[3,5-bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;2-(3-bromobenzene-6-id-1-yl)pyridine;iridium is sourced from PubChem (CID 58915728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).