1-[4-[3,5-bis[9-methyl-7-[9-methyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]phenoxy]benzene-6-id-1-yl]isoquinoline;iridium

C111H68F18IrNO- — CID 59512965

IUPAC1-[4-[3,5-bis[9-methyl-7-[9-methyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]phenoxy]benzene-6-id-1-yl]isoquinoline;iridium
SMILESCC1(C(F)(F)F)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C(F)(F)F)c3cc(-c5ccc6c(c5)C(C)(C(F)(F)F)c5cc(-c7cc(Oc8c[c-]c(-c9nccc%10ccccc9%10)cc8)cc(-c8ccc9c(c8)C(C)(C(F)(F)F)c8cc(-c%10ccc%11c(c%10)C(C)(C(F)(F)F)c%10cc(-c%12ccc%13c(c%12)C(C)(C(F)(F)F)c%12ccccc%12-%13)ccc%10-%11)ccc8-9)c7)ccc5-6)ccc3-4)cc21.[Ir]
InChIInChI=1S/C111H68F18NO.Ir/c1-100(106(112,113)114)87-17-11-9-15-75(87)77-33-21-60(48-89(77)100)62-23-35-79-81-37-25-64(52-93(81)102(3,91(79)50-62)108(118,119)120)66-27-39-83-85-41-29-68(56-97(85)104(5,95(83)54-66)110(124,125)126)70-45-71(47-73(46-70)131-72-31-19-59(20-32-72)99-74-14-8-7-13-58(74)43-44-130-99)69-30-42-86-84-40-28-67(55-96(84)105(6,98(86)57-69)111(127,128)129)65-26-38-82-80-36-24-63(51-92(80)103(4,94(82)53-65)109(121,122)123)61-22-34-78-76-16-10-12-18-88(76)101(2,90(78)49-61)107(115,116)117;/h7-19,21-57H,1-6H3;/q-1;
InChIKeyAMNRCOQZLBSBHI-UHFFFAOYSA-N
MW1965.95 g/mol
LogP32.59
Rot. Bonds9

About 1-[4-[3,5-bis[9-methyl-7-[9-methyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]phenoxy]benzene-6-id-1-yl]isoquinoline;iridium

1-[4-[3,5-bis[9-methyl-7-[9-methyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]phenoxy]benzene-6-id-1-yl]isoquinoline;iridium (PubChem CID 59512965) has the molecular formula C111H68F18IrNO- and a molecular weight of 1965.95 g/mol. Its IUPAC name is 1-[4-[3,5-bis[9-methyl-7-[9-methyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]phenoxy]benzene-6-id-1-yl]isoquinoline;iridium.

Molecular Properties

Compound Name1-[4-[3,5-bis[9-methyl-7-[9-methyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]phenoxy]benzene-6-id-1-yl]isoquinoline;iridium
PubChem CID59512965
Molecular FormulaC111H68F18IrNO-
Molecular Weight1965.95 g/mol
Exact Mass1965.46
IUPAC Name1-[4-[3,5-bis[9-methyl-7-[9-methyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]phenoxy]benzene-6-id-1-yl]isoquinoline;iridium
SMILESCC1(C(F)(F)F)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C(F)(F)F)c3cc(-c5ccc6c(c5)C(C)(C(F)(F)F)c5cc(-c7cc(Oc8c[c-]c(-c9nccc%10ccccc9%10)cc8)cc(-c8ccc9c(c8)C(C)(C(F)(F)F)c8cc(-c%10ccc%11c(c%10)C(C)(C(F)(F)F)c%10cc(-c%12ccc%13c(c%12)C(C)(C(F)(F)F)c%12ccccc%12-%13)ccc%10-%11)ccc8-9)c7)ccc5-6)ccc3-4)cc21.[Ir]
InChIInChI=1S/C111H68F18NO.Ir/c1-100(106(112,113)114)87-17-11-9-15-75(87)77-33-21-60(48-89(77)100)62-23-35-79-81-37-25-64(52-93(81)102(3,91(79)50-62)108(118,119)120)66-27-39-83-85-41-29-68(56-97(85)104(5,95(83)54-66)110(124,125)126)70-45-71(47-73(46-70)131-72-31-19-59(20-32-72)99-74-14-8-7-13-58(74)43-44-130-99)69-30-42-86-84-40-28-67(55-96(84)105(6,98(86)57-69)111(127,128)129)65-26-38-82-80-36-24-63(51-92(80)103(4,94(82)53-65)109(121,122)123)61-22-34-78-76-16-10-12-18-88(76)101(2,90(78)49-61)107(115,116)117;/h7-19,21-57H,1-6H3;/q-1;
InChIKeyAMNRCOQZLBSBHI-UHFFFAOYSA-N
XLogP32.59
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001965.95
LogP ≤ 532.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-[3,5-bis[9-methyl-7-[9-methyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]phenoxy]benzene-6-id-1-yl]isoquinoline;iridium with MolForge

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Related Compounds

2-[4-[(E)-2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine
CID 58383788
1-[4-[3-[16,19,19,22,22,25,25,28-Octamethyl-16,28-bis(trifluoromethyl)-13-undecacyclo[21.18.0.02,21.05,20.06,18.09,17.010,15.024,39.026,38.027,35.029,34]hentetraconta-1(23),2(21),3,5(20),6(18),7,9(17),10(15),11,13,24(39),26(38),27(35),29,31,33,36,40-octadecaenyl]-5-[16,19,22,25,28-pentamethyl-16,19,22,25,28-pentakis(trifluoromethyl)-13-undecacyclo[21.18.0.02,21.05,20.06,18.09,17.010,15.024,39.026,38.027,35.029,34]hentetraconta-1(23),2(21),3,5(20),6(18),7,9(17),10(15),11,13,24(39),26(38),27(35),29,31,33,36,40-octadecaenyl]phenoxy]phenyl]isoquinoline
CID 59512910
3-benzyl-4-[3-(2,3-dihydro-1H-inden-1-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 66913945
4-[3-[(3,4-Dimethylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline
CID 66913957
4-[3-[(2,5-Dimethylphenyl)methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
CID 66914032
4-[3-[(2,5-Dimethylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline
CID 66914152
4-[3-[(2,5-Dimethylphenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline
CID 66914165
4-[3-[(2,5-Dimethylphenyl)methoxy]phenyl]-3-[(2-methylphenyl)methyl]-8-(trifluoromethyl)quinoline
CID 66914278
4-[3-[(3,4-Dimethylphenyl)methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
CID 66914292
2-[4-[2-[4-[(3,4-Difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine
CID 76772411
4-[3-[[2,5-Bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline
CID 87202369
4-[3-[[2,5-Bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
CID 87202391

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis[9-methyl-7-[9-methyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]phenoxy]benzene-6-id-1-yl]isoquinoline;iridium?
The IUPAC name of 1-[4-[3,5-bis[9-methyl-7-[9-methyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]phenoxy]benzene-6-id-1-yl]isoquinoline;iridium (CID 59512965) is 1-[4-[3,5-bis[9-methyl-7-[9-methyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]phenoxy]benzene-6-id-1-yl]isoquinoline;iridium.
What is the SMILES notation for 1-[4-[3,5-bis[9-methyl-7-[9-methyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]phenoxy]benzene-6-id-1-yl]isoquinoline;iridium?
The canonical SMILES for 1-[4-[3,5-bis[9-methyl-7-[9-methyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]phenoxy]benzene-6-id-1-yl]isoquinoline;iridium is CC1(C(F)(F)F)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C(F)(F)F)c3cc(-c5ccc6c(c5)C(C)(C(F)(F)F)c5cc(-c7cc(Oc8c[c-]c(-c9nccc%10ccccc9%10)cc8)cc(-c8ccc9c(c8)C(C)(C(F)(F)F)c8cc(-c%10ccc%11c(c%10)C(C)(C(F)(F)F)c%10cc(-c%12ccc%13c(c%12)C(C)(C(F)(F)F)c%12ccccc%12-%13)ccc%10-%11)ccc8-9)c7)ccc5-6)ccc3-4)cc21.[Ir].
What is the InChIKey of 1-[4-[3,5-bis[9-methyl-7-[9-methyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]phenoxy]benzene-6-id-1-yl]isoquinoline;iridium?
The InChIKey is AMNRCOQZLBSBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H68F18NO.Ir/c1-100(106(112,113)114)87-17-11-9-15-75(87)77-33-21-60(48-89(77)100)62-23-35-79-81-37-25-64(52-93(81)102(3,91(79)50-62)108(118,119)120)66-27-39-83-85-41-29-68(56-97(85)104(5,95(83)54-66)110(124,125)126)70-45-71(47-73(46-70)131-72-31-19-59(20-32-72)99-74-14-8-7-13-58(74)43-44-130-99)69-30-42-86-84-40-28-67(55-96(84)105(6,98(86)57-69)111(127,128)129)65-26-38-82-80-36-24-63(51-92(80)103(4,94(82)53-65)109(121,122)123)61-22-34-78-76-16-10-12-18-88(76)101(2,90(78)49-61)107(115,116)117;/h7-19,21-57H,1-6H3;/q-1;.
What are the key properties of 1-[4-[3,5-bis[9-methyl-7-[9-methyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]phenoxy]benzene-6-id-1-yl]isoquinoline;iridium?
1-[4-[3,5-bis[9-methyl-7-[9-methyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]phenoxy]benzene-6-id-1-yl]isoquinoline;iridium has a molecular weight of 1965.95 g/mol, XLogP of 32.59, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-bis[9-methyl-7-[9-methyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]phenoxy]benzene-6-id-1-yl]isoquinoline;iridium is sourced from PubChem (CID 59512965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).