10H-benzo[h]quinolin-10-ide;bis(6,10-dihydro-5H-benzo[h]quinolin-10-ide);tris(1-(4-hexylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tris(1-(4-methoxybenzene-6-id-1-yl)isoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)

C198H157F9Ir4N12O3-12 — CID 158016405

IUPAC10H-benzo[h]quinolin-10-ide;bis(6,10-dihydro-5H-benzo[h]quinolin-10-ide);tris(1-(4-hexylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tris(1-(4-methoxybenzene-6-id-1-yl)isoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)
SMILESCCCCCCc1c[c-]c(-c2nccc3ccccc23)cc1.CCCCCCc1c[c-]c(-c2nccc3ccccc23)cc1.CCCCCCc1c[c-]c(-c2nccc3ccccc23)cc1.COc1c[c-]c(-c2nccc3ccccc23)cc1.COc1c[c-]c(-c2nccc3ccccc23)cc1.COc1c[c-]c(-c2nccc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1-c1ncccc1CC2.[c-]1cccc2c1-c1ncccc1CC2.[c-]1cccc2ccc3cccnc3c12
InChIInChI=1S/3C21H22N.3C16H9F3N.3C16H12NO.2C13H10N.C13H8N.4Ir/c3*1-2-3-4-5-8-17-11-13-19(14-12-17)21-20-10-7-6-9-18(20)15-16-22-21;3*17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;3*1-18-14-8-6-13(7-9-14)16-15-5-3-2-4-12(15)10-11-17-16;3*1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;;;;/h3*6-7,9-13,15-16H,2-5,8H2,1H3;3*1-5,7-10H;3*2-6,8-11H,1H3;2*1-5,9H,7-8H2;1-5,7-9H;;;;/q12*-1;;;;
InChIKeyDYDGCANDZBGROW-UHFFFAOYSA-N
MW3692.36 g/mol
LogP51.24
Rot. Bonds27

About 10H-benzo[h]quinolin-10-ide;bis(6,10-dihydro-5H-benzo[h]quinolin-10-ide);tris(1-(4-hexylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tris(1-(4-methoxybenzene-6-id-1-yl)isoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)

10H-benzo[h]quinolin-10-ide;bis(6,10-dihydro-5H-benzo[h]quinolin-10-ide);tris(1-(4-hexylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tris(1-(4-methoxybenzene-6-id-1-yl)isoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline) (PubChem CID 158016405) has the molecular formula C198H157F9Ir4N12O3-12 and a molecular weight of 3692.36 g/mol. Its IUPAC name is 10H-benzo[h]quinolin-10-ide;bis(6,10-dihydro-5H-benzo[h]quinolin-10-ide);tris(1-(4-hexylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tris(1-(4-methoxybenzene-6-id-1-yl)isoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline).

Molecular Properties

Compound Name10H-benzo[h]quinolin-10-ide;bis(6,10-dihydro-5H-benzo[h]quinolin-10-ide);tris(1-(4-hexylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tris(1-(4-methoxybenzene-6-id-1-yl)isoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)
PubChem CID158016405
Molecular FormulaC198H157F9Ir4N12O3-12
Molecular Weight3692.36 g/mol
Exact Mass3693.09
IUPAC Name10H-benzo[h]quinolin-10-ide;bis(6,10-dihydro-5H-benzo[h]quinolin-10-ide);tris(1-(4-hexylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tris(1-(4-methoxybenzene-6-id-1-yl)isoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)
SMILESCCCCCCc1c[c-]c(-c2nccc3ccccc23)cc1.CCCCCCc1c[c-]c(-c2nccc3ccccc23)cc1.CCCCCCc1c[c-]c(-c2nccc3ccccc23)cc1.COc1c[c-]c(-c2nccc3ccccc23)cc1.COc1c[c-]c(-c2nccc3ccccc23)cc1.COc1c[c-]c(-c2nccc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1-c1ncccc1CC2.[c-]1cccc2c1-c1ncccc1CC2.[c-]1cccc2ccc3cccnc3c12
InChIInChI=1S/3C21H22N.3C16H9F3N.3C16H12NO.2C13H10N.C13H8N.4Ir/c3*1-2-3-4-5-8-17-11-13-19(14-12-17)21-20-10-7-6-9-18(20)15-16-22-21;3*17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;3*1-18-14-8-6-13(7-9-14)16-15-5-3-2-4-12(15)10-11-17-16;3*1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;;;;/h3*6-7,9-13,15-16H,2-5,8H2,1H3;3*1-5,7-10H;3*2-6,8-11H,1H3;2*1-5,9H,7-8H2;1-5,7-9H;;;;/q12*-1;;;;
InChIKeyDYDGCANDZBGROW-UHFFFAOYSA-N
XLogP51.24
TPSA182.37 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms226
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003692.36
LogP ≤ 551.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 10H-benzo[h]quinolin-10-ide;bis(6,10-dihydro-5H-benzo[h]quinolin-10-ide);tris(1-(4-hexylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tris(1-(4-methoxybenzene-6-id-1-yl)isoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline) 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

Iridium(3+);bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 58983572
CID 157124150
CID 157124150
1-[4-Fluoro-3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;7-fluoro-1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-7-methylisoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-8-(trifluoromethyl)isoquinoline;1-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium)
CID 157138530
CID 157244437
CID 157244437
CID 157255877
CID 157255877
1-[3-(4-Tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;4-tert-butyl-1-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-(2,4-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluorobenzene-6-id-1-yl)isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;3-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;heptakis(iridium);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 157270000
2-(4-Fluorobenzene-6-id-1-yl)-4-(trifluoromethyl)pyridine;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)isoquinoline;2-(4-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline
CID 157483462
10H-benzo[h]quinolin-10-ide;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;hexakis(iridium);1-(4-methoxybenzene-6-id-1-yl)isoquinoline;2-(1H-naphthalen-1-id-2-yl)pyridine;hexakis(2-phenylpyridine);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 157598143
10H-benzo[h]quinolin-10-ide;6,10-dihydro-5H-benzo[h]quinolin-10-ide;1-[3-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]isoquinoline;hexakis(iridium);1-(4-octylbenzene-6-id-1-yl)isoquinoline;5,5,6,6-tetrafluoro-10H-benzo[h]quinolin-10-ide;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide
CID 157623471
CID 157639751
CID 157639751
1-(4-Tert-butylbenzene-6-id-1-yl)isoquinoline;1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;pentakis(iridium);3-(3-methylbenzene-6-id-1-yl)isoquinoline;tris(pentane-2,4-dione);2,2,6,6-tetramethylheptane-3,5-dione;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 157644026
1-(4-Butylbenzene-6-id-1-yl)-4-(trifluoromethyl)isoquinoline;1-(4-butylbenzene-6-id-1-yl)-5-(trifluoromethyl)isoquinoline;8-fluoro-1-[3-pentyl-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;5-fluoro-1-[3-propyl-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;7-fluoro-1-[3-propyl-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium)
CID 157735379

Frequently Asked Questions

What is the IUPAC name of 10H-benzo[h]quinolin-10-ide;bis(6,10-dihydro-5H-benzo[h]quinolin-10-ide);tris(1-(4-hexylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tris(1-(4-methoxybenzene-6-id-1-yl)isoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)?
The IUPAC name of 10H-benzo[h]quinolin-10-ide;bis(6,10-dihydro-5H-benzo[h]quinolin-10-ide);tris(1-(4-hexylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tris(1-(4-methoxybenzene-6-id-1-yl)isoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline) (CID 158016405) is 10H-benzo[h]quinolin-10-ide;bis(6,10-dihydro-5H-benzo[h]quinolin-10-ide);tris(1-(4-hexylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tris(1-(4-methoxybenzene-6-id-1-yl)isoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline).
What is the SMILES notation for 10H-benzo[h]quinolin-10-ide;bis(6,10-dihydro-5H-benzo[h]quinolin-10-ide);tris(1-(4-hexylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tris(1-(4-methoxybenzene-6-id-1-yl)isoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)?
The canonical SMILES for 10H-benzo[h]quinolin-10-ide;bis(6,10-dihydro-5H-benzo[h]quinolin-10-ide);tris(1-(4-hexylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tris(1-(4-methoxybenzene-6-id-1-yl)isoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline) is CCCCCCc1c[c-]c(-c2nccc3ccccc23)cc1.CCCCCCc1c[c-]c(-c2nccc3ccccc23)cc1.CCCCCCc1c[c-]c(-c2nccc3ccccc23)cc1.COc1c[c-]c(-c2nccc3ccccc23)cc1.COc1c[c-]c(-c2nccc3ccccc23)cc1.COc1c[c-]c(-c2nccc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1-c1ncccc1CC2.[c-]1cccc2c1-c1ncccc1CC2.[c-]1cccc2ccc3cccnc3c12.
What is the InChIKey of 10H-benzo[h]quinolin-10-ide;bis(6,10-dihydro-5H-benzo[h]quinolin-10-ide);tris(1-(4-hexylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tris(1-(4-methoxybenzene-6-id-1-yl)isoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)?
The InChIKey is DYDGCANDZBGROW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H22N.3C16H9F3N.3C16H12NO.2C13H10N.C13H8N.4Ir/c3*1-2-3-4-5-8-17-11-13-19(14-12-17)21-20-10-7-6-9-18(20)15-16-22-21;3*17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;3*1-18-14-8-6-13(7-9-14)16-15-5-3-2-4-12(15)10-11-17-16;3*1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;;;;/h3*6-7,9-13,15-16H,2-5,8H2,1H3;3*1-5,7-10H;3*2-6,8-11H,1H3;2*1-5,9H,7-8H2;1-5,7-9H;;;;/q12*-1;;;;.
What are the key properties of 10H-benzo[h]quinolin-10-ide;bis(6,10-dihydro-5H-benzo[h]quinolin-10-ide);tris(1-(4-hexylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tris(1-(4-methoxybenzene-6-id-1-yl)isoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)?
10H-benzo[h]quinolin-10-ide;bis(6,10-dihydro-5H-benzo[h]quinolin-10-ide);tris(1-(4-hexylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tris(1-(4-methoxybenzene-6-id-1-yl)isoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline) has a molecular weight of 3692.36 g/mol, XLogP of 51.24, 27 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 10H-benzo[h]quinolin-10-ide;bis(6,10-dihydro-5H-benzo[h]quinolin-10-ide);tris(1-(4-hexylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tris(1-(4-methoxybenzene-6-id-1-yl)isoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline) is sourced from PubChem (CID 158016405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).