8-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);4-spiro[2H-fluoren-2-ide-9,9'-fluorene]-3-ylbenzo[f]isoquinoline

C154H108Ir4N8O4-6 — CID 162112410

IUPAC8-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);4-spiro[2H-fluoren-2-ide-9,9'-fluorene]-3-ylbenzo[f]isoquinoline
SMILESCC(C)(C)c1ccc2c(ccc3c(-c4[c-]cc(-c5ccccc5)cc4)nccc32)c1.CC1(C)c2c[c-]c(-c3nccc4c3ccc3ccccc34)cc2-c2ccccc21.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[c-]1cc(-c2ccccc2)ccc1-c1nccc2c1ccc1ccccc12.[c-]1cc2c(cc1-c1nccc3c1ccc1ccccc13)-c1ccccc1C21c2ccccc2-c2ccccc21.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C38H22N.C29H24N.C28H20N.C25H16N.2C11H8N.2C6H5NO2.4Ir/c1-2-10-26-24(9-1)17-19-31-27(26)21-22-39-37(31)25-18-20-36-32(23-25)30-13-5-8-16-35(30)38(36)33-14-6-3-11-28(33)29-12-4-7-15-34(29)38;1-29(2,3)24-14-16-25-23(19-24)13-15-27-26(25)17-18-30-28(27)22-11-9-21(10-12-22)20-7-5-4-6-8-20;1-28(2)25-10-6-5-9-22(25)24-17-19(12-14-26(24)28)27-23-13-11-18-7-3-4-8-20(18)21(23)15-16-29-27;1-2-6-18(7-3-1)19-10-12-21(13-11-19)25-24-15-14-20-8-4-5-9-22(20)23(24)16-17-26-25;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*8-6(9)5-3-1-2-4-7-5;;;;/h1-17,19-23H;4-11,13-19H,1-3H3;3-11,13-17H,1-2H3;1-12,14-17H;2*1-6,8-9H;2*1-4H,(H,8,9);;;;/q6*-1;;;;;;
InChIKeyIUSORHVHKGKIBB-UHFFFAOYSA-N
MW2903.48 g/mol
LogP37.35
Rot. Bonds10

About 8-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);4-spiro[2H-fluoren-2-ide-9,9'-fluorene]-3-ylbenzo[f]isoquinoline

8-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);4-spiro[2H-fluoren-2-ide-9,9'-fluorene]-3-ylbenzo[f]isoquinoline (PubChem CID 162112410) has the molecular formula C154H108Ir4N8O4-6 and a molecular weight of 2903.48 g/mol. Its IUPAC name is 8-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);4-spiro[2H-fluoren-2-ide-9,9'-fluorene]-3-ylbenzo[f]isoquinoline.

Molecular Properties

Compound Name8-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);4-spiro[2H-fluoren-2-ide-9,9'-fluorene]-3-ylbenzo[f]isoquinoline
PubChem CID162112410
Molecular FormulaC154H108Ir4N8O4-6
Molecular Weight2903.48 g/mol
Exact Mass2904.70
IUPAC Name8-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);4-spiro[2H-fluoren-2-ide-9,9'-fluorene]-3-ylbenzo[f]isoquinoline
SMILESCC(C)(C)c1ccc2c(ccc3c(-c4[c-]cc(-c5ccccc5)cc4)nccc32)c1.CC1(C)c2c[c-]c(-c3nccc4c3ccc3ccccc34)cc2-c2ccccc21.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[c-]1cc(-c2ccccc2)ccc1-c1nccc2c1ccc1ccccc12.[c-]1cc2c(cc1-c1nccc3c1ccc1ccccc13)-c1ccccc1C21c2ccccc2-c2ccccc21.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C38H22N.C29H24N.C28H20N.C25H16N.2C11H8N.2C6H5NO2.4Ir/c1-2-10-26-24(9-1)17-19-31-27(26)21-22-39-37(31)25-18-20-36-32(23-25)30-13-5-8-16-35(30)38(36)33-14-6-3-11-28(33)29-12-4-7-15-34(29)38;1-29(2,3)24-14-16-25-23(19-24)13-15-27-26(25)17-18-30-28(27)22-11-9-21(10-12-22)20-7-5-4-6-8-20;1-28(2)25-10-6-5-9-22(25)24-17-19(12-14-26(24)28)27-23-13-11-18-7-3-4-8-20(18)21(23)15-16-29-27;1-2-6-18(7-3-1)19-10-12-21(13-11-19)25-24-15-14-20-8-4-5-9-22(20)23(24)16-17-26-25;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*8-6(9)5-3-1-2-4-7-5;;;;/h1-17,19-23H;4-11,13-19H,1-3H3;3-11,13-17H,1-2H3;1-12,14-17H;2*1-6,8-9H;2*1-4H,(H,8,9);;;;/q6*-1;;;;;;
InChIKeyIUSORHVHKGKIBB-UHFFFAOYSA-N
XLogP37.35
TPSA177.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms170
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002903.48
LogP ≤ 537.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);4-spiro[2H-fluoren-2-ide-9,9'-fluorene]-3-ylbenzo[f]isoquinoline with MolForge

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Related Compounds

8-tert-butyl-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775809
1-(7-tert-butyl-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775812
4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium
CID 176775894
5-(3,5-ditert-butylphenyl)-2-phenylpyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium
CID 176775831
bis(4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinoline);4-(9,9-dimethylfluoren-2-yl)benzo[f]isoquinolin-3-ium;bis(iridium);bis(2-phenylpyridine);2-phenylpyridin-1-ium
CID 157474102
1-(7-fluoro-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775744
8-tert-butyl-1-(2H-dibenzothiophen-2-id-3-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775747
1-(9,10-diphenyl-3H-anthracen-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775848
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;4-hydroxypent-3-en-2-one;bis(iridium);4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine
CID 159047004
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);5-methyl-2-phenylquinoline;2-phenyl-1H-naphthalen-1-ide;2-phenylpyridine
CID 160979873
1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium;pyridine-2-carboxylic acid
CID 140786400
2-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]-6-phenylpyridine;iridium;pyridine-2-carboxylic acid
CID 170514443

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);4-spiro[2H-fluoren-2-ide-9,9'-fluorene]-3-ylbenzo[f]isoquinoline?
The IUPAC name of 8-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);4-spiro[2H-fluoren-2-ide-9,9'-fluorene]-3-ylbenzo[f]isoquinoline (CID 162112410) is 8-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);4-spiro[2H-fluoren-2-ide-9,9'-fluorene]-3-ylbenzo[f]isoquinoline.
What is the SMILES notation for 8-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);4-spiro[2H-fluoren-2-ide-9,9'-fluorene]-3-ylbenzo[f]isoquinoline?
The canonical SMILES for 8-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);4-spiro[2H-fluoren-2-ide-9,9'-fluorene]-3-ylbenzo[f]isoquinoline is CC(C)(C)c1ccc2c(ccc3c(-c4[c-]cc(-c5ccccc5)cc4)nccc32)c1.CC1(C)c2c[c-]c(-c3nccc4c3ccc3ccccc34)cc2-c2ccccc21.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[c-]1cc(-c2ccccc2)ccc1-c1nccc2c1ccc1ccccc12.[c-]1cc2c(cc1-c1nccc3c1ccc1ccccc13)-c1ccccc1C21c2ccccc2-c2ccccc21.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 8-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);4-spiro[2H-fluoren-2-ide-9,9'-fluorene]-3-ylbenzo[f]isoquinoline?
The InChIKey is IUSORHVHKGKIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N.C29H24N.C28H20N.C25H16N.2C11H8N.2C6H5NO2.4Ir/c1-2-10-26-24(9-1)17-19-31-27(26)21-22-39-37(31)25-18-20-36-32(23-25)30-13-5-8-16-35(30)38(36)33-14-6-3-11-28(33)29-12-4-7-15-34(29)38;1-29(2,3)24-14-16-25-23(19-24)13-15-27-26(25)17-18-30-28(27)22-11-9-21(10-12-22)20-7-5-4-6-8-20;1-28(2)25-10-6-5-9-22(25)24-17-19(12-14-26(24)28)27-23-13-11-18-7-3-4-8-20(18)21(23)15-16-29-27;1-2-6-18(7-3-1)19-10-12-21(13-11-19)25-24-15-14-20-8-4-5-9-22(20)23(24)16-17-26-25;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*8-6(9)5-3-1-2-4-7-5;;;;/h1-17,19-23H;4-11,13-19H,1-3H3;3-11,13-17H,1-2H3;1-12,14-17H;2*1-6,8-9H;2*1-4H,(H,8,9);;;;/q6*-1;;;;;;.
What are the key properties of 8-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);4-spiro[2H-fluoren-2-ide-9,9'-fluorene]-3-ylbenzo[f]isoquinoline?
8-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);4-spiro[2H-fluoren-2-ide-9,9'-fluorene]-3-ylbenzo[f]isoquinoline has a molecular weight of 2903.48 g/mol, XLogP of 37.35, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);4-spiro[2H-fluoren-2-ide-9,9'-fluorene]-3-ylbenzo[f]isoquinoline is sourced from PubChem (CID 162112410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).