1,3-diphenylbenzene;iridium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene

C28H29Ir- — CID 11985186

IUPAC1,3-diphenylbenzene;iridium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene
SMILESCc1c(C)c(C)[c-](C)c1C.[Ir].c1ccc(-c2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C18H14.C10H15.Ir/c1-3-8-15(9-4-1)17-12-7-13-18(14-17)16-10-5-2-6-11-16;1-6-7(2)9(4)10(5)8(6)3;/h1-14H;1-5H3;/q;-1;
InChIKeySIMOWDGHBXARRF-UHFFFAOYSA-N
MW557.76 g/mol
LogP7.97
Rot. Bonds2

About 1,3-diphenylbenzene;iridium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene

1,3-diphenylbenzene;iridium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene (PubChem CID 11985186) has the molecular formula C28H29Ir- and a molecular weight of 557.76 g/mol. Its IUPAC name is 1,3-diphenylbenzene;iridium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene.

Molecular Properties

Compound Name1,3-diphenylbenzene;iridium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene
PubChem CID11985186
Molecular FormulaC28H29Ir-
Molecular Weight557.76 g/mol
Exact Mass558.19
IUPAC Name1,3-diphenylbenzene;iridium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene
SMILESCc1c(C)c(C)[c-](C)c1C.[Ir].c1ccc(-c2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C18H14.C10H15.Ir/c1-3-8-15(9-4-1)17-12-7-13-18(14-17)16-10-5-2-6-11-16;1-6-7(2)9(4)10(5)8(6)3;/h1-14H;1-5H3;/q;-1;
InChIKeySIMOWDGHBXARRF-UHFFFAOYSA-N
XLogP7.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.76
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,1'-biphenyl;chromium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene
CID 11986587
bis(1,3-diphenylbenzene);ethane
CID 144938975
1,3-diphenylbenzene;ethane;methane
CID 171489435
2-methyl-1,3-bis(3-phenylphenyl)benzene
CID 162497496
1-phenyl-4-[3-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 12623236
1,4-bis[3-(3-phenylphenyl)phenyl]benzene
CID 123341500
1-(3-phenylphenyl)-3,5-bis[3-(3-phenylphenyl)phenyl]benzene
CID 177124488
1,1'-biphenyl;1,3-diphenylbenzene;1,4-diphenylbenzene;ethane;toluene
CID 165006736
1-[3-(4-phenylphenyl)phenyl]-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]-5-[3-[3-[3-(4-phenylphenyl)phenyl]-5-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 177124478
1-(3-phenylphenyl)-3-[3-[3-(4-phenylphenyl)phenyl]phenyl]-5-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]-5-[3-(3-phenylphenyl)-5-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 177124504
1,3-bis(3,5-diphenylphenyl)-5-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]benzene
CID 166563615
1-(3-methylphenyl)-3-phenyl-5-(3-phenylphenyl)benzene
CID 123280286

Frequently Asked Questions

What is the IUPAC name of 1,3-diphenylbenzene;iridium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene?
The IUPAC name of 1,3-diphenylbenzene;iridium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene (CID 11985186) is 1,3-diphenylbenzene;iridium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene.
What is the SMILES notation for 1,3-diphenylbenzene;iridium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene?
The canonical SMILES for 1,3-diphenylbenzene;iridium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene is Cc1c(C)c(C)[c-](C)c1C.[Ir].c1ccc(-c2cccc(-c3ccccc3)c2)cc1.
What is the InChIKey of 1,3-diphenylbenzene;iridium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene?
The InChIKey is SIMOWDGHBXARRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14.C10H15.Ir/c1-3-8-15(9-4-1)17-12-7-13-18(14-17)16-10-5-2-6-11-16;1-6-7(2)9(4)10(5)8(6)3;/h1-14H;1-5H3;/q;-1;.
What are the key properties of 1,3-diphenylbenzene;iridium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene?
1,3-diphenylbenzene;iridium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene has a molecular weight of 557.76 g/mol, XLogP of 7.97, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenylbenzene;iridium;1,2,3,4,5-pentamethylcyclopenta-1,3-diene is sourced from PubChem (CID 11985186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).