acetonitrile;10H-benzo[h]quinolin-10-ide;iridium(3+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C57H38BF24IrN2 — CID 162678644

IUPACacetonitrile;10H-benzo[h]quinolin-10-ide;iridium(3+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCC#N.Cc1c(C)c(C)[c-](C)c1C.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[Ir+3].[c-]1cccc2ccc3cccnc3c12
InChIInChI=1S/C32H12BF24.C13H8N.C10H15.C2H3N.Ir/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-6-7(2)9(4)10(5)8(6)3;1-2-3;/h1-12H;1-5,7-9H;1-5H3;1H3;/q3*-1;;+3
InChIKeyQQZKYVFFCWYXLA-UHFFFAOYSA-N
MW1409.93 g/mol
LogP17.88
Rot. Bonds4

About acetonitrile;10H-benzo[h]quinolin-10-ide;iridium(3+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

acetonitrile;10H-benzo[h]quinolin-10-ide;iridium(3+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 162678644) has the molecular formula C57H38BF24IrN2 and a molecular weight of 1409.93 g/mol. Its IUPAC name is acetonitrile;10H-benzo[h]quinolin-10-ide;iridium(3+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Nameacetonitrile;10H-benzo[h]quinolin-10-ide;iridium(3+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID162678644
Molecular FormulaC57H38BF24IrN2
Molecular Weight1409.93 g/mol
Exact Mass1410.24
IUPAC Nameacetonitrile;10H-benzo[h]quinolin-10-ide;iridium(3+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCC#N.Cc1c(C)c(C)[c-](C)c1C.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[Ir+3].[c-]1cccc2ccc3cccnc3c12
InChIInChI=1S/C32H12BF24.C13H8N.C10H15.C2H3N.Ir/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-6-7(2)9(4)10(5)8(6)3;1-2-3;/h1-12H;1-5,7-9H;1-5H3;1H3;/q3*-1;;+3
InChIKeyQQZKYVFFCWYXLA-UHFFFAOYSA-N
XLogP17.88
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001409.93
LogP ≤ 517.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze acetonitrile;10H-benzo[h]quinolin-10-ide;iridium(3+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide with MolForge

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Related Compounds

2-[3,5-Bis(trifluoromethyl)phenyl]-5-pyren-1-ylpyridine
CID 11641693
N-octadecylisoquinolinium tetrakis[3,5-bis(trifluoromethyl)phenyl]borate
CID 129830401
1-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-1-(2-diphenylphosphanylphenyl)ethyl]-1-pyridin-2-ylmethanimine
CID 134955581
CID 139137964
CID 139137964
Bis(2-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3,4,5,6-pentafluorophenyl)pyrrol-1-ide);hexakis(dimethylazanide);bis(titanium(4+))
CID 139156698
silver;acetonitrile;N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;pentane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139174830
acetonitrile;N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;pentane;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139174833
4-Methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139180587
2-[2,6-Bis[2-(trifluoromethyl)phenyl]phenyl]pyridine
CID 139203461
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium(3+);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 166444863
8,8-Bis[2,4,6-tris(trifluoromethyl)phenyl]-7-azonia-8-boranuidatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene
CID 168334819
2-[3-[Difluoro(naphthalen-1-yl)methyl]phenyl]pyridine
CID 168351622

Frequently Asked Questions

What is the IUPAC name of acetonitrile;10H-benzo[h]quinolin-10-ide;iridium(3+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of acetonitrile;10H-benzo[h]quinolin-10-ide;iridium(3+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 162678644) is acetonitrile;10H-benzo[h]quinolin-10-ide;iridium(3+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for acetonitrile;10H-benzo[h]quinolin-10-ide;iridium(3+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for acetonitrile;10H-benzo[h]quinolin-10-ide;iridium(3+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CC#N.Cc1c(C)c(C)[c-](C)c1C.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[Ir+3].[c-]1cccc2ccc3cccnc3c12.
What is the InChIKey of acetonitrile;10H-benzo[h]quinolin-10-ide;iridium(3+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is QQZKYVFFCWYXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C13H8N.C10H15.C2H3N.Ir/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-6-7(2)9(4)10(5)8(6)3;1-2-3;/h1-12H;1-5,7-9H;1-5H3;1H3;/q3*-1;;+3.
What are the key properties of acetonitrile;10H-benzo[h]quinolin-10-ide;iridium(3+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
acetonitrile;10H-benzo[h]quinolin-10-ide;iridium(3+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1409.93 g/mol, XLogP of 17.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;10H-benzo[h]quinolin-10-ide;iridium(3+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 162678644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).