1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-phenyl-3H-1-benzothiophen-3-ide;1-phenylisoquinoline

C94H82Ir4N3O2S-5 — CID 158114126

About 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-phenyl-3H-1-benzothiophen-3-ide;1-phenylisoquinoline

1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-phenyl-3H-1-benzothiophen-3-ide;1-phenylisoquinoline (PubChem CID 158114126) has the molecular formula C94H82Ir4N3O2S-5 and a molecular weight of 2086.64 g/mol. Its IUPAC name is 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-phenyl-3H-1-benzothiophen-3-ide;1-phenylisoquinoline.

Molecular Properties

• Compound Name: 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-phenyl-3H-1-benzothiophen-3-ide;1-phenylisoquinoline
• PubChem CID: 158114126
• Molecular Formula: C94H82Ir4N3O2S-5
• Molecular Weight: 2086.64 g/mol
• Exact Mass: 2088.47
• IUPAC Name: 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-phenyl-3H-1-benzothiophen-3-ide;1-phenylisoquinoline
• SMILES: CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1[c-]c2ccccc2s1.[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/C41H38N.C19H18N.C15H10N.C14H8S.C5H8O2.4Ir/c1-40(2,3)36-18-14-28(15-19-36)33-25-34(29-16-20-37(21-17-29)41(4,5)6)27-35(26-33)31-11-9-12-32(24-31)39-38-13-8-7-10-30(38)22-23-42-39;1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14;1-4(6)3-5(2)7;;;;/h7-11,13-27H,1-6H3;4-8,10-13H,1-3H3;1-7,9-11H;1-6,8-9H;3,6H,1-2H3;;;;/q3*-1;-2
• InChIKey: ANWKNULQYMAANA-UHFFFAOYSA-N
• XLogP: 25.20
• TPSA: 75.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2086.64
LogP ≤ 5	25.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-phenyl-3H-1-benzothiophen-3-ide;1-phenylisoquinoline?

The IUPAC name of 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-phenyl-3H-1-benzothiophen-3-ide;1-phenylisoquinoline (CID 158114126) is 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-phenyl-3H-1-benzothiophen-3-ide;1-phenylisoquinoline.

What is the SMILES notation for 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-phenyl-3H-1-benzothiophen-3-ide;1-phenylisoquinoline?

The canonical SMILES for 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-phenyl-3H-1-benzothiophen-3-ide;1-phenylisoquinoline is CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1[c-]c2ccccc2s1.[c-]1ccccc1-c1nccc2ccccc12.

What is the InChIKey of 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-phenyl-3H-1-benzothiophen-3-ide;1-phenylisoquinoline?

The InChIKey is ANWKNULQYMAANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N.C19H18N.C15H10N.C14H8S.C5H8O2.4Ir/c1-40(2,3)36-18-14-28(15-19-36)33-25-34(29-16-20-37(21-17-29)41(4,5)6)27-35(26-33)31-11-9-12-32(24-31)39-38-13-8-7-10-30(38)22-23-42-39;1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14;1-4(6)3-5(2)7;;;;/h7-11,13-27H,1-6H3;4-8,10-13H,1-3H3;1-7,9-11H;1-6,8-9H;3,6H,1-2H3;;;;/q3*-1;-2;;;;;.

What are the key properties of 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-phenyl-3H-1-benzothiophen-3-ide;1-phenylisoquinoline?

1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-phenyl-3H-1-benzothiophen-3-ide;1-phenylisoquinoline has a molecular weight of 2086.64 g/mol, XLogP of 25.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-phenyl-3H-1-benzothiophen-3-ide;1-phenylisoquinoline is sourced from PubChem (CID 158114126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).