4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-tert-butyl-2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine;8-tert-butyl-4-phenylbenzo[f]isoquinoline;2,6-dimethyl-3-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;N,N-diphenyl-3-pyridin-2-ylbenzene-4-id-1-amine;tris(4-hydroxypent-3-en-2-ylideneoxidanium);(4-hydroxy-1-phenylpent-3-en-2-ylidene)oxidanium;tetrakis(iridium(3-));4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;2-(3H-naphthalen-3-id-2-yl)pyridine;4-(3-phenoxybenzene-6-id-1-yl)benzo[f]isoquinoline

C200H176Ir4N10O9-16 — CID 161331812

About 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-tert-butyl-2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine;8-tert-butyl-4-phenylbenzo[f]isoquinoline;2,6-dimethyl-3-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;N,N-diphenyl-3-pyridin-2-ylbenzene-4-id-1-amine;tris(4-hydroxypent-3-en-2-ylideneoxidanium);(4-hydroxy-1-phenylpent-3-en-2-ylidene)oxidanium;tetrakis(iridium(3-));4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;2-(3H-naphthalen-3-id-2-yl)pyridine;4-(3-phenoxybenzene-6-id-1-yl)benzo[f]isoquinoline

4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-tert-butyl-2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine;8-tert-butyl-4-phenylbenzo[f]isoquinoline;2,6-dimethyl-3-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;N,N-diphenyl-3-pyridin-2-ylbenzene-4-id-1-amine;tris(4-hydroxypent-3-en-2-ylideneoxidanium);(4-hydroxy-1-phenylpent-3-en-2-ylidene)oxidanium;tetrakis(iridium(3-));4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;2-(3H-naphthalen-3-id-2-yl)pyridine;4-(3-phenoxybenzene-6-id-1-yl)benzo[f]isoquinoline (PubChem CID 161331812) has the molecular formula C200H176Ir4N10O9-16 and a molecular weight of 3632.54 g/mol. Its IUPAC name is 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-tert-butyl-2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine;8-tert-butyl-4-phenylbenzo[f]isoquinoline;2,6-dimethyl-3-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;N,N-diphenyl-3-pyridin-2-ylbenzene-4-id-1-amine;tris(4-hydroxypent-3-en-2-ylideneoxidanium);(4-hydroxy-1-phenylpent-3-en-2-ylidene)oxidanium;tetrakis(iridium(3-));4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;2-(3H-naphthalen-3-id-2-yl)pyridine;4-(3-phenoxybenzene-6-id-1-yl)benzo[f]isoquinoline.

Molecular Properties

• Compound Name: 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-tert-butyl-2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine;8-tert-butyl-4-phenylbenzo[f]isoquinoline;2,6-dimethyl-3-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;N,N-diphenyl-3-pyridin-2-ylbenzene-4-id-1-amine;tris(4-hydroxypent-3-en-2-ylideneoxidanium);(4-hydroxy-1-phenylpent-3-en-2-ylidene)oxidanium;tetrakis(iridium(3-));4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;2-(3H-naphthalen-3-id-2-yl)pyridine;4-(3-phenoxybenzene-6-id-1-yl)benzo[f]isoquinoline
• PubChem CID: 161331812
• Molecular Formula: C200H176Ir4N10O9-16
• Molecular Weight: 3632.54 g/mol
• Exact Mass: 3633.22
• IUPAC Name: 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-tert-butyl-2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine;8-tert-butyl-4-phenylbenzo[f]isoquinoline;2,6-dimethyl-3-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;N,N-diphenyl-3-pyridin-2-ylbenzene-4-id-1-amine;tris(4-hydroxypent-3-en-2-ylideneoxidanium);(4-hydroxy-1-phenylpent-3-en-2-ylidene)oxidanium;tetrakis(iridium(3-));4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;2-(3H-naphthalen-3-id-2-yl)pyridine;4-(3-phenoxybenzene-6-id-1-yl)benzo[f]isoquinoline
• SMILES: CC(C)(C)c1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.CC(C)(C)c1ccc2c(ccc3c(-c4[c-]cccc4)nccc32)c1.CC(C)(C)c1ccnc(-c2[c-]cc3c(c2)C(C)(C)c2ccccc2-3)c1.Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)c(C)n1.[H]/[O+]=C(/C=C(C)O)Cc1ccccc1.[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-3].[Ir-3].[Ir-3].[Ir-3].[c-]1cc2ccccc2cc1-c1ccccn1.[c-]1cc2ccccc2cc1-c1nccc2c1ccc1ccccc12.[c-]1ccc(N(c2ccccc2)c2ccccc2)cc1-c1ccccn1.[c-]1ccc(Oc2ccccc2)cc1-c1nccc2c1ccc1ccccc12
• InChI: InChI=1S/C25H16NO.C24H24N.C23H17N2.C23H14N.2C23H20N.C18H15N2.C15H10N.C11H12O2.3C5H8O2.4Ir/c1-2-9-20(10-3-1)27-21-11-6-8-19(17-21)25-24-14-13-18-7-4-5-12-22(18)23(24)15-16-26-25;1-23(2,3)17-12-13-25-22(15-17)16-10-11-19-18-8-6-7-9-20(18)24(4,5)21(19)14-16;1-3-11-20(12-4-1)25(21-13-5-2-6-14-21)22-15-9-10-19(18-22)23-16-7-8-17-24-23;1-2-7-18-15-19(10-9-16(18)5-1)23-22-12-11-17-6-3-4-8-20(17)21(22)13-14-24-23;1-23(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;1-23(2,3)18-10-12-19-17(15-18)9-11-21-20(19)13-14-24-22(21)16-7-5-4-6-8-16;1-13-9-10-17(14(2)20-13)15-6-5-7-16(12-15)18-8-3-4-11-19-18;1-2-6-13-11-14(9-8-12(13)5-1)15-7-3-4-10-16-15;1-9(12)7-11(13)8-10-5-3-2-4-6-10;3*1-4(6)3-5(2)7;;;;/h1-7,9-17H;6-9,11-15H,1-5H3;1-9,11-18H;1-9,11-15H;2*4-7,9-15H,1-3H3;3-6,8-12H,1-2H3;1-8,10-11H;2-7,12H,8H2,1H3;3*3,6H,1-2H3;;;;/q8*-1;;;;;4*-3/p+4
• InChIKey: QNIWHIXQZOSCII-UHFFFAOYSA-R
• XLogP: 50.33
• TPSA: 295.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 223
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3632.54
LogP ≤ 5	50.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-tert-butyl-2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine;8-tert-butyl-4-phenylbenzo[f]isoquinoline;2,6-dimethyl-3-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;N,N-diphenyl-3-pyridin-2-ylbenzene-4-id-1-amine;tris(4-hydroxypent-3-en-2-ylideneoxidanium);(4-hydroxy-1-phenylpent-3-en-2-ylidene)oxidanium;tetrakis(iridium(3-));4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;2-(3H-naphthalen-3-id-2-yl)pyridine;4-(3-phenoxybenzene-6-id-1-yl)benzo[f]isoquinoline?

The IUPAC name of 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-tert-butyl-2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine;8-tert-butyl-4-phenylbenzo[f]isoquinoline;2,6-dimethyl-3-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;N,N-diphenyl-3-pyridin-2-ylbenzene-4-id-1-amine;tris(4-hydroxypent-3-en-2-ylideneoxidanium);(4-hydroxy-1-phenylpent-3-en-2-ylidene)oxidanium;tetrakis(iridium(3-));4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;2-(3H-naphthalen-3-id-2-yl)pyridine;4-(3-phenoxybenzene-6-id-1-yl)benzo[f]isoquinoline (CID 161331812) is 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-tert-butyl-2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine;8-tert-butyl-4-phenylbenzo[f]isoquinoline;2,6-dimethyl-3-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;N,N-diphenyl-3-pyridin-2-ylbenzene-4-id-1-amine;tris(4-hydroxypent-3-en-2-ylideneoxidanium);(4-hydroxy-1-phenylpent-3-en-2-ylidene)oxidanium;tetrakis(iridium(3-));4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;2-(3H-naphthalen-3-id-2-yl)pyridine;4-(3-phenoxybenzene-6-id-1-yl)benzo[f]isoquinoline.

What is the SMILES notation for 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-tert-butyl-2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine;8-tert-butyl-4-phenylbenzo[f]isoquinoline;2,6-dimethyl-3-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;N,N-diphenyl-3-pyridin-2-ylbenzene-4-id-1-amine;tris(4-hydroxypent-3-en-2-ylideneoxidanium);(4-hydroxy-1-phenylpent-3-en-2-ylidene)oxidanium;tetrakis(iridium(3-));4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;2-(3H-naphthalen-3-id-2-yl)pyridine;4-(3-phenoxybenzene-6-id-1-yl)benzo[f]isoquinoline?

The canonical SMILES for 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-tert-butyl-2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine;8-tert-butyl-4-phenylbenzo[f]isoquinoline;2,6-dimethyl-3-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;N,N-diphenyl-3-pyridin-2-ylbenzene-4-id-1-amine;tris(4-hydroxypent-3-en-2-ylideneoxidanium);(4-hydroxy-1-phenylpent-3-en-2-ylidene)oxidanium;tetrakis(iridium(3-));4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;2-(3H-naphthalen-3-id-2-yl)pyridine;4-(3-phenoxybenzene-6-id-1-yl)benzo[f]isoquinoline is CC(C)(C)c1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.CC(C)(C)c1ccc2c(ccc3c(-c4[c-]cccc4)nccc32)c1.CC(C)(C)c1ccnc(-c2[c-]cc3c(c2)C(C)(C)c2ccccc2-3)c1.Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)c(C)n1.[H]/[O+]=C(/C=C(C)O)Cc1ccccc1.[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-3].[Ir-3].[Ir-3].[Ir-3].[c-]1cc2ccccc2cc1-c1ccccn1.[c-]1cc2ccccc2cc1-c1nccc2c1ccc1ccccc12.[c-]1ccc(N(c2ccccc2)c2ccccc2)cc1-c1ccccn1.[c-]1ccc(Oc2ccccc2)cc1-c1nccc2c1ccc1ccccc12.

What is the InChIKey of 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-tert-butyl-2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine;8-tert-butyl-4-phenylbenzo[f]isoquinoline;2,6-dimethyl-3-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;N,N-diphenyl-3-pyridin-2-ylbenzene-4-id-1-amine;tris(4-hydroxypent-3-en-2-ylideneoxidanium);(4-hydroxy-1-phenylpent-3-en-2-ylidene)oxidanium;tetrakis(iridium(3-));4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;2-(3H-naphthalen-3-id-2-yl)pyridine;4-(3-phenoxybenzene-6-id-1-yl)benzo[f]isoquinoline?

The InChIKey is QNIWHIXQZOSCII-UHFFFAOYSA-R. The full InChI is InChI=1S/C25H16NO.C24H24N.C23H17N2.C23H14N.2C23H20N.C18H15N2.C15H10N.C11H12O2.3C5H8O2.4Ir/c1-2-9-20(10-3-1)27-21-11-6-8-19(17-21)25-24-14-13-18-7-4-5-12-22(18)23(24)15-16-26-25;1-23(2,3)17-12-13-25-22(15-17)16-10-11-19-18-8-6-7-9-20(18)24(4,5)21(19)14-16;1-3-11-20(12-4-1)25(21-13-5-2-6-14-21)22-15-9-10-19(18-22)23-16-7-8-17-24-23;1-2-7-18-15-19(10-9-16(18)5-1)23-22-12-11-17-6-3-4-8-20(17)21(22)13-14-24-23;1-23(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;1-23(2,3)18-10-12-19-17(15-18)9-11-21-20(19)13-14-24-22(21)16-7-5-4-6-8-16;1-13-9-10-17(14(2)20-13)15-6-5-7-16(12-15)18-8-3-4-11-19-18;1-2-6-13-11-14(9-8-12(13)5-1)15-7-3-4-10-16-15;1-9(12)7-11(13)8-10-5-3-2-4-6-10;3*1-4(6)3-5(2)7;;;;/h1-7,9-17H;6-9,11-15H,1-5H3;1-9,11-18H;1-9,11-15H;2*4-7,9-15H,1-3H3;3-6,8-12H,1-2H3;1-8,10-11H;2-7,12H,8H2,1H3;3*3,6H,1-2H3;;;;/q8*-1;;;;;4*-3/p+4.

What are the key properties of 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-tert-butyl-2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine;8-tert-butyl-4-phenylbenzo[f]isoquinoline;2,6-dimethyl-3-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;N,N-diphenyl-3-pyridin-2-ylbenzene-4-id-1-amine;tris(4-hydroxypent-3-en-2-ylideneoxidanium);(4-hydroxy-1-phenylpent-3-en-2-ylidene)oxidanium;tetrakis(iridium(3-));4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;2-(3H-naphthalen-3-id-2-yl)pyridine;4-(3-phenoxybenzene-6-id-1-yl)benzo[f]isoquinoline?

4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-tert-butyl-2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine;8-tert-butyl-4-phenylbenzo[f]isoquinoline;2,6-dimethyl-3-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;N,N-diphenyl-3-pyridin-2-ylbenzene-4-id-1-amine;tris(4-hydroxypent-3-en-2-ylideneoxidanium);(4-hydroxy-1-phenylpent-3-en-2-ylidene)oxidanium;tetrakis(iridium(3-));4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;2-(3H-naphthalen-3-id-2-yl)pyridine;4-(3-phenoxybenzene-6-id-1-yl)benzo[f]isoquinoline has a molecular weight of 3632.54 g/mol, XLogP of 50.33, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-tert-butyl-2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine;8-tert-butyl-4-phenylbenzo[f]isoquinoline;2,6-dimethyl-3-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;N,N-diphenyl-3-pyridin-2-ylbenzene-4-id-1-amine;tris(4-hydroxypent-3-en-2-ylideneoxidanium);(4-hydroxy-1-phenylpent-3-en-2-ylidene)oxidanium;tetrakis(iridium(3-));4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;2-(3H-naphthalen-3-id-2-yl)pyridine;4-(3-phenoxybenzene-6-id-1-yl)benzo[f]isoquinoline is sourced from PubChem (CID 161331812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).