2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium

C113H127Br5IrN3O2S- — CID 162267531

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium (PubChem CID 162267531) has the molecular formula C113H127Br5IrN3O2S- and a molecular weight of 2183.08 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium.

Molecular Properties

• Compound Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium
• PubChem CID: 162267531
• Molecular Formula: C113H127Br5IrN3O2S-
• Molecular Weight: 2183.08 g/mol
• Exact Mass: 2177.52
• IUPAC Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium
• SMILES: Brc1ccc2c(c1)C(CCCCCCCCCCn1c3ccccc3c3ccccc31)(CCCCCCCCCCn1c3ccccc3c3ccccc31)c1cc(Br)ccc1-2.CC(C)(C)c1ccc(Br)cc1.CCCCCCC1(CCCCCCCCCCC(=O)CC(C)=O)c2cc(Br)ccc2-c2ccc(Br)cc21.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
• InChI: InChI=1S/C57H62Br2N2.C33H44Br2O2.C13H8NS.C10H13Br.Ir/c58-43-33-35-45-46-36-34-44(59)42-52(46)57(51(45)41-43,37-21-9-5-1-3-7-11-23-39-60-53-29-17-13-25-47(53)48-26-14-18-30-54(48)60)38-22-10-6-2-4-8-12-24-40-61-55-31-19-15-27-49(55)50-28-16-20-32-56(50)61;1-3-4-5-13-20-33(21-14-11-9-7-6-8-10-12-15-28(37)22-25(2)36)31-23-26(34)16-18-29(31)30-19-17-27(35)24-32(30)33;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-10(2,3)8-4-6-9(11)7-5-8;/h13-20,25-36,41-42H,1-12,21-24,37-40H2;16-19,23-24H,3-15,20-22H2,1-2H3;1-8H;4-7H,1-3H3;/q;;-1
• InChIKey: FVTCFLKMAYHOPY-UHFFFAOYSA-N
• XLogP: 36.52
• TPSA: 56.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2183.08
LogP ≤ 5	36.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium?

The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium (CID 162267531) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium.

What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium?

The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium is Brc1ccc2c(c1)C(CCCCCCCCCCn1c3ccccc3c3ccccc31)(CCCCCCCCCCn1c3ccccc3c3ccccc31)c1cc(Br)ccc1-2.CC(C)(C)c1ccc(Br)cc1.CCCCCCC1(CCCCCCCCCCC(=O)CC(C)=O)c2cc(Br)ccc2-c2ccc(Br)cc21.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.

What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium?

The InChIKey is FVTCFLKMAYHOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H62Br2N2.C33H44Br2O2.C13H8NS.C10H13Br.Ir/c58-43-33-35-45-46-36-34-44(59)42-52(46)57(51(45)41-43,37-21-9-5-1-3-7-11-23-39-60-53-29-17-13-25-47(53)48-26-14-18-30-54(48)60)38-22-10-6-2-4-8-12-24-40-61-55-31-19-15-27-49(55)50-28-16-20-32-56(50)61;1-3-4-5-13-20-33(21-14-11-9-7-6-8-10-12-15-28(37)22-25(2)36)31-23-26(34)16-18-29(31)30-19-17-27(35)24-32(30)33;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-10(2,3)8-4-6-9(11)7-5-8;/h13-20,25-36,41-42H,1-12,21-24,37-40H2;16-19,23-24H,3-15,20-22H2,1-2H3;1-8H;4-7H,1-3H3;/q;;-1;;.

What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium?

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium has a molecular weight of 2183.08 g/mol, XLogP of 36.52, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-bromo-4-tert-butylbenzene;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium is sourced from PubChem (CID 162267531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).