bis(iridium);methanol;bis(5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine);2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;trifluoromethanesulfonic acid

C81H86F3Ir2N4O5S-3 — CID 157469812

IUPACbis(iridium);methanol;bis(5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine);2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;trifluoromethanesulfonic acid
SMILESCO.CO.Cc1c[c-]c(-c2ccc(C)cn2)cc1.Cc1c[c-]c(-c2ccc(C)cn2)cc1.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccc3c(c2)CCC2(CCCCC2)C3)ccn1.c1ccc(-c2cc(-c3ccc4c(c3)CCC3(CCCCC3)C4)ccn2)cc1
InChIInChI=1S/C26H27N.C26H26N.2C13H12N.CHF3O3S.2CH4O.2Ir/c2*1-3-7-20(8-4-1)25-18-23(12-16-27-25)21-9-10-24-19-26(13-5-2-6-14-26)15-11-22(24)17-21;2*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;2-1(3,4)8(5,6)7;2*1-2;;/h1,3-4,7-10,12,16-18H,2,5-6,11,13-15,19H2;1,3-4,7,9-10,12,16-18H,2,5-6,11,13-15,19H2;2*3-6,8-9H,1-2H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;
InChIKeyVZKUAQKSXZCVRO-UHFFFAOYSA-N
MW1669.10 g/mol
LogP19.45
Rot. Bonds6

About bis(iridium);methanol;bis(5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine);2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;trifluoromethanesulfonic acid

bis(iridium);methanol;bis(5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine);2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;trifluoromethanesulfonic acid (PubChem CID 157469812) has the molecular formula C81H86F3Ir2N4O5S-3 and a molecular weight of 1669.10 g/mol. Its IUPAC name is bis(iridium);methanol;bis(5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine);2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namebis(iridium);methanol;bis(5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine);2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;trifluoromethanesulfonic acid
PubChem CID157469812
Molecular FormulaC81H86F3Ir2N4O5S-3
Molecular Weight1669.10 g/mol
Exact Mass1669.55
IUPAC Namebis(iridium);methanol;bis(5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine);2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;trifluoromethanesulfonic acid
SMILESCO.CO.Cc1c[c-]c(-c2ccc(C)cn2)cc1.Cc1c[c-]c(-c2ccc(C)cn2)cc1.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccc3c(c2)CCC2(CCCCC2)C3)ccn1.c1ccc(-c2cc(-c3ccc4c(c3)CCC3(CCCCC3)C4)ccn2)cc1
InChIInChI=1S/C26H27N.C26H26N.2C13H12N.CHF3O3S.2CH4O.2Ir/c2*1-3-7-20(8-4-1)25-18-23(12-16-27-25)21-9-10-24-19-26(13-5-2-6-14-26)15-11-22(24)17-21;2*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;2-1(3,4)8(5,6)7;2*1-2;;/h1,3-4,7-10,12,16-18H,2,5-6,11,13-15,19H2;1,3-4,7,9-10,12,16-18H,2,5-6,11,13-15,19H2;2*3-6,8-9H,1-2H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;
InChIKeyVZKUAQKSXZCVRO-UHFFFAOYSA-N
XLogP19.45
TPSA146.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001669.10
LogP ≤ 519.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze bis(iridium);methanol;bis(5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine);2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;trifluoromethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12,13-dimethyl-7-[(E)-2-(1-methylindol-3-yl)vinyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20(25),21,23-undecaene;trifluoromethanesulfonate
CID 176457164
Cu(OTf)2(2,5-Mes2py)2
CID 139135970
ZINC;5-[2-[5-tert-butyl-2-[4-[4-tert-butyl-2-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]buta-1,3-diynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate)
CID 139180677
N-benzyl-N-[[3,5-bis[[benzyl(2-pyridin-2-ylethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-2-pyridin-2-ylethanamine;copper(1+);trifluoromethanesulfonate
CID 168344983
5,7-bis[(E)-2-(1-methylpyrrol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;trifluoromethanesulfonate
CID 126738771
5-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;trifluoromethanesulfonate
CID 126738773
5,7,18,20-tetrakis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
CID 126738788
5,20-bis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)
CID 126738806
5-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;trifluoromethanesulfonate
CID 126738828
Iridium(3+);2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine
CID 153319855
2-[4-[2-[3,5-Bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)
CID 153319980
Disodium;bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);hydride;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium(3-));4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;methyloxidanium;4-(3-methylphenyl)benzo[f]isoquinoline;oxido formate;pentane-2,4-dione;trifluoromethanesulfonate
CID 157122567

Frequently Asked Questions

What is the IUPAC name of bis(iridium);methanol;bis(5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine);2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;trifluoromethanesulfonic acid?
The IUPAC name of bis(iridium);methanol;bis(5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine);2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;trifluoromethanesulfonic acid (CID 157469812) is bis(iridium);methanol;bis(5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine);2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;trifluoromethanesulfonic acid.
What is the SMILES notation for bis(iridium);methanol;bis(5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine);2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;trifluoromethanesulfonic acid?
The canonical SMILES for bis(iridium);methanol;bis(5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine);2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;trifluoromethanesulfonic acid is CO.CO.Cc1c[c-]c(-c2ccc(C)cn2)cc1.Cc1c[c-]c(-c2ccc(C)cn2)cc1.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccc3c(c2)CCC2(CCCCC2)C3)ccn1.c1ccc(-c2cc(-c3ccc4c(c3)CCC3(CCCCC3)C4)ccn2)cc1.
What is the InChIKey of bis(iridium);methanol;bis(5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine);2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;trifluoromethanesulfonic acid?
The InChIKey is VZKUAQKSXZCVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N.C26H26N.2C13H12N.CHF3O3S.2CH4O.2Ir/c2*1-3-7-20(8-4-1)25-18-23(12-16-27-25)21-9-10-24-19-26(13-5-2-6-14-26)15-11-22(24)17-21;2*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;2-1(3,4)8(5,6)7;2*1-2;;/h1,3-4,7-10,12,16-18H,2,5-6,11,13-15,19H2;1,3-4,7,9-10,12,16-18H,2,5-6,11,13-15,19H2;2*3-6,8-9H,1-2H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;.
What are the key properties of bis(iridium);methanol;bis(5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine);2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;trifluoromethanesulfonic acid?
bis(iridium);methanol;bis(5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine);2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;trifluoromethanesulfonic acid has a molecular weight of 1669.10 g/mol, XLogP of 19.45, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iridium);methanol;bis(5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine);2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;trifluoromethanesulfonic acid is sourced from PubChem (CID 157469812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).