iridium;2'-methyl-7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2-phenylpyridine

C78H74IrN2O2-2 — CID 59760558

IUPACiridium;2'-methyl-7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2-phenylpyridine
SMILESCCCCCCCCOc1ccc(C2(c3ccc(OCCCCCCCC)cc3)c3cc(C)ccc3-c3ccc(-c4ccc5c(c4)C4(c6ccc[c-]c6-c6ncccc64)c4cc(C)ccc4-5)cc32)cc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C67H66NO2.C11H8N.Ir/c1-5-7-9-11-13-17-40-69-52-31-27-50(28-32-52)66(51-29-33-53(34-30-51)70-41-18-14-12-10-8-6-2)61-42-46(3)23-35-54(61)56-37-25-48(44-63(56)66)49-26-38-57-55-36-24-47(4)43-62(55)67(64(57)45-49)59-21-16-15-20-58(59)65-60(67)22-19-39-68-65;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h15-16,19,21-39,42-45H,5-14,17-18,40-41H2,1-4H3;1-6,8-9H;/q2*-1;
InChIKeyTXCOSYCLMTWOFS-UHFFFAOYSA-N
MW1263.68 g/mol
LogP19.90
Rot. Bonds20

About iridium;2'-methyl-7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2-phenylpyridine

iridium;2'-methyl-7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2-phenylpyridine (PubChem CID 59760558) has the molecular formula C78H74IrN2O2-2 and a molecular weight of 1263.68 g/mol. Its IUPAC name is iridium;2'-methyl-7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2-phenylpyridine.

Molecular Properties

Compound Nameiridium;2'-methyl-7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2-phenylpyridine
PubChem CID59760558
Molecular FormulaC78H74IrN2O2-2
Molecular Weight1263.68 g/mol
Exact Mass1263.54
IUPAC Nameiridium;2'-methyl-7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2-phenylpyridine
SMILESCCCCCCCCOc1ccc(C2(c3ccc(OCCCCCCCC)cc3)c3cc(C)ccc3-c3ccc(-c4ccc5c(c4)C4(c6ccc[c-]c6-c6ncccc64)c4cc(C)ccc4-5)cc32)cc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C67H66NO2.C11H8N.Ir/c1-5-7-9-11-13-17-40-69-52-31-27-50(28-32-52)66(51-29-33-53(34-30-51)70-41-18-14-12-10-8-6-2)61-42-46(3)23-35-54(61)56-37-25-48(44-63(56)66)49-26-38-57-55-36-24-47(4)43-62(55)67(64(57)45-49)59-21-16-15-20-58(59)65-60(67)22-19-39-68-65;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h15-16,19,21-39,42-45H,5-14,17-18,40-41H2,1-4H3;1-6,8-9H;/q2*-1;
InChIKeyTXCOSYCLMTWOFS-UHFFFAOYSA-N
XLogP19.90
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001263.68
LogP ≤ 519.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze iridium;2'-methyl-7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2-phenylpyridine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of iridium;2'-methyl-7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2-phenylpyridine?
The IUPAC name of iridium;2'-methyl-7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2-phenylpyridine (CID 59760558) is iridium;2'-methyl-7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2-phenylpyridine.
What is the SMILES notation for iridium;2'-methyl-7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2-phenylpyridine?
The canonical SMILES for iridium;2'-methyl-7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2-phenylpyridine is CCCCCCCCOc1ccc(C2(c3ccc(OCCCCCCCC)cc3)c3cc(C)ccc3-c3ccc(-c4ccc5c(c4)C4(c6ccc[c-]c6-c6ncccc64)c4cc(C)ccc4-5)cc32)cc1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;2'-methyl-7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2-phenylpyridine?
The InChIKey is TXCOSYCLMTWOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H66NO2.C11H8N.Ir/c1-5-7-9-11-13-17-40-69-52-31-27-50(28-32-52)66(51-29-33-53(34-30-51)70-41-18-14-12-10-8-6-2)61-42-46(3)23-35-54(61)56-37-25-48(44-63(56)66)49-26-38-57-55-36-24-47(4)43-62(55)67(64(57)45-49)59-21-16-15-20-58(59)65-60(67)22-19-39-68-65;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h15-16,19,21-39,42-45H,5-14,17-18,40-41H2,1-4H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;2'-methyl-7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2-phenylpyridine?
iridium;2'-methyl-7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2-phenylpyridine has a molecular weight of 1263.68 g/mol, XLogP of 19.90, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2'-methyl-7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2-phenylpyridine is sourced from PubChem (CID 59760558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).