5-[2-[3,5-bis[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;tris(iridium(3+))

C209H132Ir3N15S3 — CID 157257206

IUPAC5-[2-[3,5-bis[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;tris(iridium(3+))
SMILESCc1c(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4[c-]ccc(-c5ccc6c(c5)sc5cc(-c7ccccc7)ccc56)c4)nc3)cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)c3C)c2)cnn1-c1[c-]cccc1.[Ir+3].[Ir+3].[Ir+3].[c-]1ccc(-c2ccc3c(c2)sc2cc(-c4ccccc4)ccc23)cc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)c3)cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)c3)c2)cn1.[c-]1ccc(-c2ccc3c(c2)sc2ccccc23)cc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)c3)cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)c3)c2)cn1
InChIInChI=1S/C73H48N5S.C71H44N5S.C65H40N5S.3Ir/c1-48-69(46-75-77(48)59-23-8-4-9-24-59)65-31-16-14-29-63(65)57-40-56(41-58(42-57)64-30-15-17-32-66(64)70-47-76-78(49(70)2)60-25-10-5-11-26-60)62-28-13-12-27-61(62)55-35-38-71(74-45-55)54-22-18-21-51(39-54)53-34-37-68-67-36-33-52(50-19-6-3-7-20-50)43-72(67)79-73(68)44-53;1-4-17-48(18-5-1)50-31-34-67-68-35-32-51(42-71(68)77-70(67)41-50)49-19-16-20-52(37-49)69-36-33-53(43-72-69)61-25-10-11-26-62(61)54-38-55(63-27-12-14-29-65(63)57-44-73-75(46-57)59-21-6-2-7-22-59)40-56(39-54)64-28-13-15-30-66(64)58-45-74-76(47-58)60-23-8-3-9-24-60;1-3-18-53(19-4-1)69-42-51(40-67-69)59-26-11-9-24-57(59)49-35-48(36-50(37-49)58-25-10-12-27-60(58)52-41-68-70(43-52)54-20-5-2-6-21-54)56-23-8-7-22-55(56)47-31-33-63(66-39-47)46-17-15-16-44(34-46)45-30-32-62-61-28-13-14-29-64(61)71-65(62)38-45;;;/h3-21,23,25,27-47H,1-2H3;1-19,21,23,25-47H;1-16,18,20,22-43H;;;/q3*-3;3*+3
InChIKeyRGXJVIZHSKGQAL-UHFFFAOYSA-N
MW3526.31 g/mol
LogP53.62
Rot. Bonds32

About 5-[2-[3,5-bis[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;tris(iridium(3+))

5-[2-[3,5-bis[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;tris(iridium(3+)) (PubChem CID 157257206) has the molecular formula C209H132Ir3N15S3 and a molecular weight of 3526.31 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;tris(iridium(3+)).

Molecular Properties

Compound Name5-[2-[3,5-bis[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;tris(iridium(3+))
PubChem CID157257206
Molecular FormulaC209H132Ir3N15S3
Molecular Weight3526.31 g/mol
Exact Mass3525.88
IUPAC Name5-[2-[3,5-bis[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;tris(iridium(3+))
SMILESCc1c(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4[c-]ccc(-c5ccc6c(c5)sc5cc(-c7ccccc7)ccc56)c4)nc3)cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)c3C)c2)cnn1-c1[c-]cccc1.[Ir+3].[Ir+3].[Ir+3].[c-]1ccc(-c2ccc3c(c2)sc2cc(-c4ccccc4)ccc23)cc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)c3)cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)c3)c2)cn1.[c-]1ccc(-c2ccc3c(c2)sc2ccccc23)cc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)c3)cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)c3)c2)cn1
InChIInChI=1S/C73H48N5S.C71H44N5S.C65H40N5S.3Ir/c1-48-69(46-75-77(48)59-23-8-4-9-24-59)65-31-16-14-29-63(65)57-40-56(41-58(42-57)64-30-15-17-32-66(64)70-47-76-78(49(70)2)60-25-10-5-11-26-60)62-28-13-12-27-61(62)55-35-38-71(74-45-55)54-22-18-21-51(39-54)53-34-37-68-67-36-33-52(50-19-6-3-7-20-50)43-72(67)79-73(68)44-53;1-4-17-48(18-5-1)50-31-34-67-68-35-32-51(42-71(68)77-70(67)41-50)49-19-16-20-52(37-49)69-36-33-53(43-72-69)61-25-10-11-26-62(61)54-38-55(63-27-12-14-29-65(63)57-44-73-75(46-57)59-21-6-2-7-22-59)40-56(39-54)64-28-13-15-30-66(64)58-45-74-76(47-58)60-23-8-3-9-24-60;1-3-18-53(19-4-1)69-42-51(40-67-69)59-26-11-9-24-57(59)49-35-48(36-50(37-49)58-25-10-12-27-60(58)52-41-68-70(43-52)54-20-5-2-6-21-54)56-23-8-7-22-55(56)47-31-33-63(66-39-47)46-17-15-16-44(34-46)45-30-32-62-61-28-13-14-29-64(61)71-65(62)38-45;;;/h3-21,23,25,27-47H,1-2H3;1-19,21,23,25-47H;1-16,18,20,22-43H;;;/q3*-3;3*+3
InChIKeyRGXJVIZHSKGQAL-UHFFFAOYSA-N
XLogP53.62
TPSA145.59 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms230
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003526.31
LogP ≤ 553.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5-[2-[3,5-bis[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;tris(iridium(3+)) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-bis[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;tris(iridium(3+))?
The IUPAC name of 5-[2-[3,5-bis[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;tris(iridium(3+)) (CID 157257206) is 5-[2-[3,5-bis[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;tris(iridium(3+)).
What is the SMILES notation for 5-[2-[3,5-bis[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;tris(iridium(3+))?
The canonical SMILES for 5-[2-[3,5-bis[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;tris(iridium(3+)) is Cc1c(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4[c-]ccc(-c5ccc6c(c5)sc5cc(-c7ccccc7)ccc56)c4)nc3)cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)c3C)c2)cnn1-c1[c-]cccc1.[Ir+3].[Ir+3].[Ir+3].[c-]1ccc(-c2ccc3c(c2)sc2cc(-c4ccccc4)ccc23)cc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)c3)cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)c3)c2)cn1.[c-]1ccc(-c2ccc3c(c2)sc2ccccc23)cc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)c3)cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)c3)c2)cn1.
What is the InChIKey of 5-[2-[3,5-bis[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;tris(iridium(3+))?
The InChIKey is RGXJVIZHSKGQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H48N5S.C71H44N5S.C65H40N5S.3Ir/c1-48-69(46-75-77(48)59-23-8-4-9-24-59)65-31-16-14-29-63(65)57-40-56(41-58(42-57)64-30-15-17-32-66(64)70-47-76-78(49(70)2)60-25-10-5-11-26-60)62-28-13-12-27-61(62)55-35-38-71(74-45-55)54-22-18-21-51(39-54)53-34-37-68-67-36-33-52(50-19-6-3-7-20-50)43-72(67)79-73(68)44-53;1-4-17-48(18-5-1)50-31-34-67-68-35-32-51(42-71(68)77-70(67)41-50)49-19-16-20-52(37-49)69-36-33-53(43-72-69)61-25-10-11-26-62(61)54-38-55(63-27-12-14-29-65(63)57-44-73-75(46-57)59-21-6-2-7-22-59)40-56(39-54)64-28-13-15-30-66(64)58-45-74-76(47-58)60-23-8-3-9-24-60;1-3-18-53(19-4-1)69-42-51(40-67-69)59-26-11-9-24-57(59)49-35-48(36-50(37-49)58-25-10-12-27-60(58)52-41-68-70(43-52)54-20-5-2-6-21-54)56-23-8-7-22-55(56)47-31-33-63(66-39-47)46-17-15-16-44(34-46)45-30-32-62-61-28-13-14-29-64(61)71-65(62)38-45;;;/h3-21,23,25,27-47H,1-2H3;1-19,21,23,25-47H;1-16,18,20,22-43H;;;/q3*-3;3*+3.
What are the key properties of 5-[2-[3,5-bis[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;tris(iridium(3+))?
5-[2-[3,5-bis[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;tris(iridium(3+)) has a molecular weight of 3526.31 g/mol, XLogP of 53.62, 32 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3,5-bis[2-(5-methyl-1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyridine;5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(7-phenyldibenzothiophen-3-yl)benzene-6-id-1-yl]pyridine;tris(iridium(3+)) is sourced from PubChem (CID 157257206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).