8-fluoro-4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-isocyanobenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;4-(4-isocyanobenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;8-methoxy-4-phenylbenzo[f]isoquinoline

C102H83F4Ir4N7O9 — CID 158144809

IUPAC8-fluoro-4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-isocyanobenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;4-(4-isocyanobenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;8-methoxy-4-phenylbenzo[f]isoquinoline
SMILESCOc1ccc2c(ccc3c(-c4[c-]cccc4)nccc32)c1.[C-]#[N+]c1c[c-]c(-c2nccc3c2ccc2cc(C(F)(F)F)ccc23)cc1.[C-]#[N+]c1cc[c-]c(-c2nccc3c2ccc2cc(C)ccc23)c1.[C-]#[N+]c1cc[c-]c(-c2nccc3c2ccc2cc(F)ccc23)c1.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C21H10F3N2.C21H13N2.C20H10FN2.C20H14NO.4C5H8O2.4Ir/c1-25-16-6-2-13(3-7-16)20-19-8-4-14-12-15(21(22,23)24)5-9-17(14)18(19)10-11-26-20;1-14-6-8-18-15(12-14)7-9-20-19(18)10-11-23-21(20)16-4-3-5-17(13-16)22-2;1-22-16-4-2-3-14(12-16)20-19-7-5-13-11-15(21)6-8-17(13)18(19)9-10-23-20;1-22-16-8-10-17-15(13-16)7-9-19-18(17)11-12-21-20(19)14-5-3-2-4-6-14;4*1-4(6)3-5(2)7;;;;/h2,4-12H;3,5-13H,1H3;2,4-12H;2-5,7-13H,1H3;4*3,6H,1-2H3;;;;/q4*-1;;;;;;;;/p+4
InChIKeyFPWYZNVUUHTPSF-UHFFFAOYSA-R
MW2395.69 g/mol
LogP26.59
Rot. Bonds9

About 8-fluoro-4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-isocyanobenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;4-(4-isocyanobenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;8-methoxy-4-phenylbenzo[f]isoquinoline

8-fluoro-4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-isocyanobenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;4-(4-isocyanobenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;8-methoxy-4-phenylbenzo[f]isoquinoline (PubChem CID 158144809) has the molecular formula C102H83F4Ir4N7O9 and a molecular weight of 2395.69 g/mol. Its IUPAC name is 8-fluoro-4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-isocyanobenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;4-(4-isocyanobenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;8-methoxy-4-phenylbenzo[f]isoquinoline.

Molecular Properties

Compound Name8-fluoro-4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-isocyanobenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;4-(4-isocyanobenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;8-methoxy-4-phenylbenzo[f]isoquinoline
PubChem CID158144809
Molecular FormulaC102H83F4Ir4N7O9
Molecular Weight2395.69 g/mol
Exact Mass2397.47
IUPAC Name8-fluoro-4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-isocyanobenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;4-(4-isocyanobenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;8-methoxy-4-phenylbenzo[f]isoquinoline
SMILESCOc1ccc2c(ccc3c(-c4[c-]cccc4)nccc32)c1.[C-]#[N+]c1c[c-]c(-c2nccc3c2ccc2cc(C(F)(F)F)ccc23)cc1.[C-]#[N+]c1cc[c-]c(-c2nccc3c2ccc2cc(C)ccc23)c1.[C-]#[N+]c1cc[c-]c(-c2nccc3c2ccc2cc(F)ccc23)c1.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C21H10F3N2.C21H13N2.C20H10FN2.C20H14NO.4C5H8O2.4Ir/c1-25-16-6-2-13(3-7-16)20-19-8-4-14-12-15(21(22,23)24)5-9-17(14)18(19)10-11-26-20;1-14-6-8-18-15(12-14)7-9-20-19(18)10-11-23-21(20)16-4-3-5-17(13-16)22-2;1-22-16-4-2-3-14(12-16)20-19-7-5-13-11-15(21)6-8-17(13)18(19)9-10-23-20;1-22-16-8-10-17-15(13-16)7-9-19-18(17)11-12-21-20(19)14-5-3-2-4-6-14;4*1-4(6)3-5(2)7;;;;/h2,4-12H;3,5-13H,1H3;2,4-12H;2-5,7-13H,1H3;4*3,6H,1-2H3;;;;/q4*-1;;;;;;;;/p+4
InChIKeyFPWYZNVUUHTPSF-UHFFFAOYSA-R
XLogP26.59
TPSA240.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002395.69
LogP ≤ 526.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-fluoro-4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-isocyanobenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;4-(4-isocyanobenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;8-methoxy-4-phenylbenzo[f]isoquinoline with MolForge

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Related Compounds

5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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 118539886
5-[(E)-2-(6-methoxynaphthalen-2-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 118539916
7-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;trifluoromethanesulfonate
CID 126598121
CID 154600668
CID 154600668
1-[3-[3,5-Bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;1-[4-[3-(4-tert-butylphenyl)-5-(4-propan-2-ylphenyl)phenoxy]benzene-6-id-1-yl]isoquinoline;hexakis(iridium);pentane-2,4-diol
CID 157059438
2-(2,4-Dimethoxybenzene-6-id-1-yl)-4-(2,4,6-trimethylphenyl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methoxy-2-[2-methoxy-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine;4-methoxy-2-[4-methoxy-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine;4-methoxy-2-[4-methoxy-2-[2,4,6-tris(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 157294037
8-(1-cyclopentylethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;4-(2H-dibenzofuran-2-id-3-yl)-7-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;4-[3,5-di(propan-2-yl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;tetrakis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tetrakis(iridium)
CID 157731989
2-fluoro-4-[3-(1H-isoindol-5-yl)-2-pyridinyl]benzonitrile;2-[3-(1H-isoindol-5-yl)-2-pyridinyl]benzonitrile;3-[3-(1H-isoindol-5-yl)-2-pyridinyl]benzonitrile;4-[3-(1H-isoindol-5-yl)-2-pyridinyl]benzonitrile;5-[2-(3-methoxyphenyl)-3-pyridinyl]-1H-isoindole;5-[2-(6-methyl-2-pyridinyl)-3-pyridinyl]-1H-isoindole;5-[2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-isoindole
CID 157803903
CID 157887175
CID 157887175
1-Methoxy-3-[2-methyl-1-(3-methylphenyl)propyl]benzene;1-methoxy-4-[2-methyl-1-(4-methylphenyl)propyl]benzene;1-methyl-4-[2-methyl-1-(4-methylphenyl)propyl]benzene;1-methyl-2-(2-methyl-1-phenylpropyl)benzene;1-methyl-3-(2-methyl-1-phenylpropyl)benzene;1-methyl-3-[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]benzene;1-(2-methyl-1-phenylpropyl)naphthalene;2-(2-methyl-1-phenylpropyl)pyridine;3-(2-methyl-1-phenylpropyl)pyridine;1-(2-methyl-1-phenylpropyl)-3-(trifluoromethyl)benzene;1-(2-methylpropyl)naphthalene;1-(2-methylpropyl)-2-phenylbenzene;1-(2-methylpropyl)-4-phenylbenzene
CID 158195281
9,10-Bis(4-methylphenyl)-3,6-diphenylphenanthrene;2,7-bis(trifluoromethyl)-9,10-bis[3-(trifluoromethyl)phenyl]phenanthrene;3,6-ditert-butyl-9,10-diphenylphenanthrene;3,6-dimethoxy-9,10-bis(4-methoxyphenyl)phenanthrene;3,6-dimethyl-9,10-bis(4-methylphenyl)phenanthrene;3,6-dimethyl-9,10-bis(4-phenylphenyl)phenanthrene;9,10-dinaphthalen-2-ylphenanthrene;3,6-diphenyl-9,10-bis(4-phenylphenyl)phenanthrene;9,10-diphenylphenanthrene;3-methyl-9-(4-methylphenyl)-6-phenyl-10-(4-phenylphenyl)phenanthrene;2-(6-pyridin-2-ylphenanthren-3-yl)pyridine;3,6,9,10-tetraphenylphenanthrene
CID 158255156
CID 158255637
CID 158255637

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-isocyanobenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;4-(4-isocyanobenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;8-methoxy-4-phenylbenzo[f]isoquinoline?
The IUPAC name of 8-fluoro-4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-isocyanobenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;4-(4-isocyanobenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;8-methoxy-4-phenylbenzo[f]isoquinoline (CID 158144809) is 8-fluoro-4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-isocyanobenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;4-(4-isocyanobenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;8-methoxy-4-phenylbenzo[f]isoquinoline.
What is the SMILES notation for 8-fluoro-4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-isocyanobenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;4-(4-isocyanobenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;8-methoxy-4-phenylbenzo[f]isoquinoline?
The canonical SMILES for 8-fluoro-4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-isocyanobenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;4-(4-isocyanobenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;8-methoxy-4-phenylbenzo[f]isoquinoline is COc1ccc2c(ccc3c(-c4[c-]cccc4)nccc32)c1.[C-]#[N+]c1c[c-]c(-c2nccc3c2ccc2cc(C(F)(F)F)ccc23)cc1.[C-]#[N+]c1cc[c-]c(-c2nccc3c2ccc2cc(C)ccc23)c1.[C-]#[N+]c1cc[c-]c(-c2nccc3c2ccc2cc(F)ccc23)c1.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 8-fluoro-4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-isocyanobenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;4-(4-isocyanobenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;8-methoxy-4-phenylbenzo[f]isoquinoline?
The InChIKey is FPWYZNVUUHTPSF-UHFFFAOYSA-R. The full InChI is InChI=1S/C21H10F3N2.C21H13N2.C20H10FN2.C20H14NO.4C5H8O2.4Ir/c1-25-16-6-2-13(3-7-16)20-19-8-4-14-12-15(21(22,23)24)5-9-17(14)18(19)10-11-26-20;1-14-6-8-18-15(12-14)7-9-20-19(18)10-11-23-21(20)16-4-3-5-17(13-16)22-2;1-22-16-4-2-3-14(12-16)20-19-7-5-13-11-15(21)6-8-17(13)18(19)9-10-23-20;1-22-16-8-10-17-15(13-16)7-9-19-18(17)11-12-21-20(19)14-5-3-2-4-6-14;4*1-4(6)3-5(2)7;;;;/h2,4-12H;3,5-13H,1H3;2,4-12H;2-5,7-13H,1H3;4*3,6H,1-2H3;;;;/q4*-1;;;;;;;;/p+4.
What are the key properties of 8-fluoro-4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-isocyanobenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;4-(4-isocyanobenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;8-methoxy-4-phenylbenzo[f]isoquinoline?
8-fluoro-4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-isocyanobenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;4-(4-isocyanobenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;8-methoxy-4-phenylbenzo[f]isoquinoline has a molecular weight of 2395.69 g/mol, XLogP of 26.59, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-isocyanobenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;4-(4-isocyanobenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;8-methoxy-4-phenylbenzo[f]isoquinoline is sourced from PubChem (CID 158144809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).