2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;2,7-dibromo-9,9-dioctylfluorene;bis(12-(2,7-dibromo-9-hexylfluoren-9-yl)dodec-3-ene-2,4-diol);bis(iridium);2-phenylpyridine

C172H202Br8Ir2N4O4S-2 — CID 162267537

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;2,7-dibromo-9,9-dioctylfluorene;bis(12-(2,7-dibromo-9-hexylfluoren-9-yl)dodec-3-ene-2,4-diol);bis(iridium);2-phenylpyridine

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;2,7-dibromo-9,9-dioctylfluorene;bis(12-(2,7-dibromo-9-hexylfluoren-9-yl)dodec-3-ene-2,4-diol);bis(iridium);2-phenylpyridine (PubChem CID 162267537) has the molecular formula C172H202Br8Ir2N4O4S-2 and a molecular weight of 3445.26 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;2,7-dibromo-9,9-dioctylfluorene;bis(12-(2,7-dibromo-9-hexylfluoren-9-yl)dodec-3-ene-2,4-diol);bis(iridium);2-phenylpyridine.

Molecular Properties

• Compound Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;2,7-dibromo-9,9-dioctylfluorene;bis(12-(2,7-dibromo-9-hexylfluoren-9-yl)dodec-3-ene-2,4-diol);bis(iridium);2-phenylpyridine
• PubChem CID: 162267537
• Molecular Formula: C172H202Br8Ir2N4O4S-2
• Molecular Weight: 3445.26 g/mol
• Exact Mass: 3436.82
• IUPAC Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;2,7-dibromo-9,9-dioctylfluorene;bis(12-(2,7-dibromo-9-hexylfluoren-9-yl)dodec-3-ene-2,4-diol);bis(iridium);2-phenylpyridine
• SMILES: Brc1ccc2c(c1)C(CCCCCCCCCCn1c3ccccc3c3ccccc31)(CCCCCCCCCCn1c3ccccc3c3ccccc31)c1cc(Br)ccc1-2.CCCCCCC1(CCCCCCCCC(O)=CC(C)O)c2cc(Br)ccc2-c2ccc(Br)cc21.CCCCCCC1(CCCCCCCCC(O)=CC(C)O)c2cc(Br)ccc2-c2ccc(Br)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21.[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C57H62Br2N2.2C31H42Br2O2.C29H40Br2.C13H8NS.C11H8N.2Ir/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;2*1-3-4-5-11-18-31(19-12-9-7-6-8-10-13-26(35)20-23(2)34)29-21-24(32)14-16-27(29)28-17-15-25(33)22-30(28)31;1-3-5-7-9-11-13-19-29(20-14-12-10-8-6-4-2)27-21-23(30)15-17-25(27)26-18-16-24(31)22-28(26)29;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h13-20,25-36,41-42H,1-12,21-24,37-40H2;2*14-17,20-23,34-35H,3-13,18-19H2,1-2H3;15-18,21-22H,3-14,19-20H2,1-2H3;1-8H;1-6,8-9H;;/q;;;;2*-1
• InChIKey: UZCLRLWXEUDLOC-UHFFFAOYSA-N
• XLogP: 56.19
• TPSA: 116.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 68
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3445.26
LogP ≤ 5	56.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;2,7-dibromo-9,9-dioctylfluorene;bis(12-(2,7-dibromo-9-hexylfluoren-9-yl)dodec-3-ene-2,4-diol);bis(iridium);2-phenylpyridine?

The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;2,7-dibromo-9,9-dioctylfluorene;bis(12-(2,7-dibromo-9-hexylfluoren-9-yl)dodec-3-ene-2,4-diol);bis(iridium);2-phenylpyridine (CID 162267537) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;2,7-dibromo-9,9-dioctylfluorene;bis(12-(2,7-dibromo-9-hexylfluoren-9-yl)dodec-3-ene-2,4-diol);bis(iridium);2-phenylpyridine.

What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;2,7-dibromo-9,9-dioctylfluorene;bis(12-(2,7-dibromo-9-hexylfluoren-9-yl)dodec-3-ene-2,4-diol);bis(iridium);2-phenylpyridine?

The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;2,7-dibromo-9,9-dioctylfluorene;bis(12-(2,7-dibromo-9-hexylfluoren-9-yl)dodec-3-ene-2,4-diol);bis(iridium);2-phenylpyridine is Brc1ccc2c(c1)C(CCCCCCCCCCn1c3ccccc3c3ccccc31)(CCCCCCCCCCn1c3ccccc3c3ccccc31)c1cc(Br)ccc1-2.CCCCCCC1(CCCCCCCCC(O)=CC(C)O)c2cc(Br)ccc2-c2ccc(Br)cc21.CCCCCCC1(CCCCCCCCC(O)=CC(C)O)c2cc(Br)ccc2-c2ccc(Br)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21.[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;2,7-dibromo-9,9-dioctylfluorene;bis(12-(2,7-dibromo-9-hexylfluoren-9-yl)dodec-3-ene-2,4-diol);bis(iridium);2-phenylpyridine?

The InChIKey is UZCLRLWXEUDLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H62Br2N2.2C31H42Br2O2.C29H40Br2.C13H8NS.C11H8N.2Ir/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;2*1-3-4-5-11-18-31(19-12-9-7-6-8-10-13-26(35)20-23(2)34)29-21-24(32)14-16-27(29)28-17-15-25(33)22-30(28)31;1-3-5-7-9-11-13-19-29(20-14-12-10-8-6-4-2)27-21-23(30)15-17-25(27)26-18-16-24(31)22-28(26)29;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h13-20,25-36,41-42H,1-12,21-24,37-40H2;2*14-17,20-23,34-35H,3-13,18-19H2,1-2H3;15-18,21-22H,3-14,19-20H2,1-2H3;1-8H;1-6,8-9H;;/q;;;;2*-1;;.

What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;2,7-dibromo-9,9-dioctylfluorene;bis(12-(2,7-dibromo-9-hexylfluoren-9-yl)dodec-3-ene-2,4-diol);bis(iridium);2-phenylpyridine?

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;2,7-dibromo-9,9-dioctylfluorene;bis(12-(2,7-dibromo-9-hexylfluoren-9-yl)dodec-3-ene-2,4-diol);bis(iridium);2-phenylpyridine has a molecular weight of 3445.26 g/mol, XLogP of 56.19, 68 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[10-[2,7-dibromo-9-(10-carbazol-9-yldecyl)fluoren-9-yl]decyl]carbazole;2,7-dibromo-9,9-dioctylfluorene;bis(12-(2,7-dibromo-9-hexylfluoren-9-yl)dodec-3-ene-2,4-diol);bis(iridium);2-phenylpyridine is sourced from PubChem (CID 162267537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).