[(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;bis(1-phenylisoquinoline)

C107H85IrN2O4- — CID 59027633

IUPAC[(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;bis(1-phenylisoquinoline)
SMILES[H]/[O+]=C(/C=C(\O)COc1ccc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc2-3)cc1)COc1ccc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc2-3)cc1.[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C77H64O4.2C15H10N.Ir/c1-74(2)66-15-11-9-13-58(66)60-33-23-50(39-68(60)74)52-25-35-64-62-31-21-48(37-70(62)76(5,6)72(64)41-52)46-17-27-56(28-18-46)80-44-54(78)43-55(79)45-81-57-29-19-47(20-30-57)49-22-32-63-65-36-26-53(42-73(65)77(7,8)71(63)38-49)51-24-34-61-59-14-10-12-16-67(59)75(3,4)69(61)40-51;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h9-43,78H,44-45H2,1-8H3;2*1-7,9-11H;/q;2*-1;/p+1/b54-43-;;;
InChIKeyVAQLZPVSGWELFV-USFMWILBSA-O
MW1655.08 g/mol
LogP26.43
Rot. Bonds13

About [(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;bis(1-phenylisoquinoline)

[(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;bis(1-phenylisoquinoline) (PubChem CID 59027633) has the molecular formula C107H85IrN2O4- and a molecular weight of 1655.08 g/mol. Its IUPAC name is [(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;bis(1-phenylisoquinoline).

Molecular Properties

Compound Name[(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;bis(1-phenylisoquinoline)
PubChem CID59027633
Molecular FormulaC107H85IrN2O4-
Molecular Weight1655.08 g/mol
Exact Mass1654.61
IUPAC Name[(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;bis(1-phenylisoquinoline)
SMILES[H]/[O+]=C(/C=C(\O)COc1ccc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc2-3)cc1)COc1ccc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc2-3)cc1.[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C77H64O4.2C15H10N.Ir/c1-74(2)66-15-11-9-13-58(66)60-33-23-50(39-68(60)74)52-25-35-64-62-31-21-48(37-70(62)76(5,6)72(64)41-52)46-17-27-56(28-18-46)80-44-54(78)43-55(79)45-81-57-29-19-47(20-30-57)49-22-32-63-65-36-26-53(42-73(65)77(7,8)71(63)38-49)51-24-34-61-59-14-10-12-16-67(59)75(3,4)69(61)40-51;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h9-43,78H,44-45H2,1-8H3;2*1-7,9-11H;/q;2*-1;/p+1/b54-43-;;;
InChIKeyVAQLZPVSGWELFV-USFMWILBSA-O
XLogP26.43
TPSA85.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001655.08
LogP ≤ 526.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;bis(1-phenylisoquinoline)?
The IUPAC name of [(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;bis(1-phenylisoquinoline) (CID 59027633) is [(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;bis(1-phenylisoquinoline).
What is the SMILES notation for [(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;bis(1-phenylisoquinoline)?
The canonical SMILES for [(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;bis(1-phenylisoquinoline) is [H]/[O+]=C(/C=C(\O)COc1ccc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc2-3)cc1)COc1ccc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc2-3)cc1.[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of [(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;bis(1-phenylisoquinoline)?
The InChIKey is VAQLZPVSGWELFV-USFMWILBSA-O. The full InChI is InChI=1S/C77H64O4.2C15H10N.Ir/c1-74(2)66-15-11-9-13-58(66)60-33-23-50(39-68(60)74)52-25-35-64-62-31-21-48(37-70(62)76(5,6)72(64)41-52)46-17-27-56(28-18-46)80-44-54(78)43-55(79)45-81-57-29-19-47(20-30-57)49-22-32-63-65-36-26-53(42-73(65)77(7,8)71(63)38-49)51-24-34-61-59-14-10-12-16-67(59)75(3,4)69(61)40-51;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h9-43,78H,44-45H2,1-8H3;2*1-7,9-11H;/q;2*-1;/p+1/b54-43-;;;.
What are the key properties of [(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;bis(1-phenylisoquinoline)?
[(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;bis(1-phenylisoquinoline) has a molecular weight of 1655.08 g/mol, XLogP of 26.43, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;bis(1-phenylisoquinoline) is sourced from PubChem (CID 59027633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).