tetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-pyren-1-ylpyridine);bis(chloroiridium(2+))

C116H56Cl2F24Ir2N4 — CID 54699058

IUPACtetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-pyren-1-ylpyridine);bis(chloroiridium(2+))
SMILESCl[Ir+2].Cl[Ir+2].FC(F)(F)c1[c-]c(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cn2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cn2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cn2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/4C29H14F6N.2ClH.2Ir/c4*30-28(31,32)21-12-20(13-22(14-21)29(33,34)35)25-11-8-19(15-36-25)23-9-6-18-5-4-16-2-1-3-17-7-10-24(23)27(18)26(16)17;;;;/h4*1-12,14-15H;2*1H;;/q4*-1;;;2*+3/p-2
InChIKeySPDSWGJTGIUUBP-UHFFFAOYSA-L
MW2417.04 g/mol
LogP37.98
Rot. Bonds8

About tetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-pyren-1-ylpyridine);bis(chloroiridium(2+))

tetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-pyren-1-ylpyridine);bis(chloroiridium(2+)) (PubChem CID 54699058) has the molecular formula C116H56Cl2F24Ir2N4 and a molecular weight of 2417.04 g/mol. Its IUPAC name is tetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-pyren-1-ylpyridine);bis(chloroiridium(2+)).

Molecular Properties

Compound Nametetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-pyren-1-ylpyridine);bis(chloroiridium(2+))
PubChem CID54699058
Molecular FormulaC116H56Cl2F24Ir2N4
Molecular Weight2417.04 g/mol
Exact Mass2416.28
IUPAC Nametetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-pyren-1-ylpyridine);bis(chloroiridium(2+))
SMILESCl[Ir+2].Cl[Ir+2].FC(F)(F)c1[c-]c(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cn2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cn2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cn2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/4C29H14F6N.2ClH.2Ir/c4*30-28(31,32)21-12-20(13-22(14-21)29(33,34)35)25-11-8-19(15-36-25)23-9-6-18-5-4-16-2-1-3-17-7-10-24(23)27(18)26(16)17;;;;/h4*1-12,14-15H;2*1H;;/q4*-1;;;2*+3/p-2
InChIKeySPDSWGJTGIUUBP-UHFFFAOYSA-L
XLogP37.98
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms148
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002417.04
LogP ≤ 537.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-pyren-1-yl-2-(5-pyren-1-yl-2-pyridinyl)pyridine
CID 102448459
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59356180
2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-pyren-1-ylpyridine
CID 88868980
2-phenyl-9-(4-pyren-1-ylphenyl)-1,10-phenanthroline
CID 121460965
4-(4-pyren-1-ylphenyl)-2,6-dipyridin-2-ylpyridine
CID 175635810
1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 59775997
4-[4-[2-(2-pyren-1-ylphenyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 166684989
1-(6-pyren-1-ylphenanthren-3-yl)pyrene
CID 142721789
1-(2-phenyl-5-pyren-1-ylphenyl)pyrene
CID 156656853
2-(6-phenylpyren-1-yl)-9-quinolin-3-yl-1,10-phenanthroline
CID 134167755
4-[3-(4-pyren-1-ylphenyl)phenyl]-2,6-dipyridin-2-ylpyridine
CID 166685234
1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 162207927

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-pyren-1-ylpyridine);bis(chloroiridium(2+))?
The IUPAC name of tetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-pyren-1-ylpyridine);bis(chloroiridium(2+)) (CID 54699058) is tetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-pyren-1-ylpyridine);bis(chloroiridium(2+)).
What is the SMILES notation for tetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-pyren-1-ylpyridine);bis(chloroiridium(2+))?
The canonical SMILES for tetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-pyren-1-ylpyridine);bis(chloroiridium(2+)) is Cl[Ir+2].Cl[Ir+2].FC(F)(F)c1[c-]c(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cn2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cn2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cn2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of tetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-pyren-1-ylpyridine);bis(chloroiridium(2+))?
The InChIKey is SPDSWGJTGIUUBP-UHFFFAOYSA-L. The full InChI is InChI=1S/4C29H14F6N.2ClH.2Ir/c4*30-28(31,32)21-12-20(13-22(14-21)29(33,34)35)25-11-8-19(15-36-25)23-9-6-18-5-4-16-2-1-3-17-7-10-24(23)27(18)26(16)17;;;;/h4*1-12,14-15H;2*1H;;/q4*-1;;;2*+3/p-2.
What are the key properties of tetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-pyren-1-ylpyridine);bis(chloroiridium(2+))?
tetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-pyren-1-ylpyridine);bis(chloroiridium(2+)) has a molecular weight of 2417.04 g/mol, XLogP of 37.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-pyren-1-ylpyridine);bis(chloroiridium(2+)) is sourced from PubChem (CID 54699058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).