4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(4-methoxybenzene-6-id-1-yl)benzo[f]isoquinoline;3-(8-methylbenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile

C105H99Ir4N5O9 — CID 161099743

About 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(4-methoxybenzene-6-id-1-yl)benzo[f]isoquinoline;3-(8-methylbenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile

4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(4-methoxybenzene-6-id-1-yl)benzo[f]isoquinoline;3-(8-methylbenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile (PubChem CID 161099743) has the molecular formula C105H99Ir4N5O9 and a molecular weight of 2343.84 g/mol. Its IUPAC name is 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(4-methoxybenzene-6-id-1-yl)benzo[f]isoquinoline;3-(8-methylbenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile.

Molecular Properties

• Compound Name: 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(4-methoxybenzene-6-id-1-yl)benzo[f]isoquinoline;3-(8-methylbenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile
• PubChem CID: 161099743
• Molecular Formula: C105H99Ir4N5O9
• Molecular Weight: 2343.84 g/mol
• Exact Mass: 2345.60
• IUPAC Name: 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(4-methoxybenzene-6-id-1-yl)benzo[f]isoquinoline;3-(8-methylbenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile
• SMILES: CC(C)(C)c1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.COc1c[c-]c(-c2nccc3c2ccc2ccccc23)cc1.Cc1[c-]c(-c2nccc3c2ccc2ccccc23)cc(C)c1.Cc1ccc2c(ccc3c(-c4[c-]ccc(C#N)c4)nccc32)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]
• InChI: InChI=1S/C23H20N.C21H13N2.C21H16N.C20H14NO.4C5H8O2.4Ir/c1-23(2,3)18-9-6-8-17(15-18)22-21-12-11-16-7-4-5-10-19(16)20(21)13-14-24-22;1-14-5-7-18-16(11-14)6-8-20-19(18)9-10-23-21(20)17-4-2-3-15(12-17)13-22;1-14-11-15(2)13-17(12-14)21-20-8-7-16-5-3-4-6-18(16)19(20)9-10-22-21;1-22-16-9-6-15(7-10-16)20-19-11-8-14-4-2-3-5-17(14)18(19)12-13-21-20;4*1-4(6)3-5(2)7;;;;/h4-7,9-15H,1-3H3;2-3,5-12H,1H3;3-12H,1-2H3;2-6,8-13H,1H3;4*3,6H,1-2H3;;;;/q4*-1;;;;;;;;/p+4
• InChIKey: VNFOYWKYDJEREV-UHFFFAOYSA-R
• XLogP: 25.57
• TPSA: 251.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2343.84
LogP ≤ 5	25.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(4-methoxybenzene-6-id-1-yl)benzo[f]isoquinoline;3-(8-methylbenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile?

The IUPAC name of 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(4-methoxybenzene-6-id-1-yl)benzo[f]isoquinoline;3-(8-methylbenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile (CID 161099743) is 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(4-methoxybenzene-6-id-1-yl)benzo[f]isoquinoline;3-(8-methylbenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile.

What is the SMILES notation for 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(4-methoxybenzene-6-id-1-yl)benzo[f]isoquinoline;3-(8-methylbenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile?

The canonical SMILES for 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(4-methoxybenzene-6-id-1-yl)benzo[f]isoquinoline;3-(8-methylbenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile is CC(C)(C)c1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.COc1c[c-]c(-c2nccc3c2ccc2ccccc23)cc1.Cc1[c-]c(-c2nccc3c2ccc2ccccc23)cc(C)c1.Cc1ccc2c(ccc3c(-c4[c-]ccc(C#N)c4)nccc32)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 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(4-methoxybenzene-6-id-1-yl)benzo[f]isoquinoline;3-(8-methylbenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile?

The InChIKey is VNFOYWKYDJEREV-UHFFFAOYSA-R. The full InChI is InChI=1S/C23H20N.C21H13N2.C21H16N.C20H14NO.4C5H8O2.4Ir/c1-23(2,3)18-9-6-8-17(15-18)22-21-12-11-16-7-4-5-10-19(16)20(21)13-14-24-22;1-14-5-7-18-16(11-14)6-8-20-19(18)9-10-23-21(20)17-4-2-3-15(12-17)13-22;1-14-11-15(2)13-17(12-14)21-20-8-7-16-5-3-4-6-18(16)19(20)9-10-22-21;1-22-16-9-6-15(7-10-16)20-19-11-8-14-4-2-3-5-17(14)18(19)12-13-21-20;4*1-4(6)3-5(2)7;;;;/h4-7,9-15H,1-3H3;2-3,5-12H,1H3;3-12H,1-2H3;2-6,8-13H,1H3;4*3,6H,1-2H3;;;;/q4*-1;;;;;;;;/p+4.

What are the key properties of 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(4-methoxybenzene-6-id-1-yl)benzo[f]isoquinoline;3-(8-methylbenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile?

4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(4-methoxybenzene-6-id-1-yl)benzo[f]isoquinoline;3-(8-methylbenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile has a molecular weight of 2343.84 g/mol, XLogP of 25.57, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(4-methoxybenzene-6-id-1-yl)benzo[f]isoquinoline;3-(8-methylbenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile is sourced from PubChem (CID 161099743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).