(E)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]pent-3-en-2-one;[(Z)-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-phenylprop-2-enyl]azanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium(3+);hydrate

C125H105IrN2O4 — CID 59027621

IUPAC(E)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]pent-3-en-2-one;[(Z)-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-phenylprop-2-enyl]azanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium(3+);hydrate
SMILESCC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(C([NH-])/C=C\c3ccccc3)cc21.CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(OC/C=C/C(=O)COc6ccc(-c7ccc8c(c7)C(C)(C)c7cc(-c9ccc%10c(c9)C(C)(C)c9ccccc9-%10)ccc7-8)cc6)cc5)ccc3-4)cc21.O.[Ir+3]
InChIInChI=1S/C77H64O3.C24H18N.C24H21N.Ir.H2O/c1-74(2)66-17-11-9-15-58(66)60-35-25-51(42-68(60)74)53-27-37-64-62-33-23-49(40-70(62)76(5,6)72(64)44-53)47-19-29-56(30-20-47)79-39-13-14-55(78)46-80-57-31-21-48(22-32-57)50-24-34-63-65-38-28-54(45-73(65)77(7,8)71(63)41-50)52-26-36-61-59-16-10-12-18-67(59)75(3,4)69(61)43-52;1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;1-24(2)21-11-7-6-10-19(21)20-14-13-18(16-22(20)24)23(25)15-12-17-8-4-3-5-9-17;;/h9-38,40-45H,39,46H2,1-8H3;3-10,12-15H,1-2H3;3-12,14-16,23,25H,1-2H3;;1H2/q;-1;-2;+3;/b14-13+;;15-12-;;
InChIKeyXZSCFHVEUCVPRM-WBXKTPPSSA-N
MW1891.44 g/mol
LogP30.94
Rot. Bonds15

About (E)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]pent-3-en-2-one;[(Z)-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-phenylprop-2-enyl]azanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium(3+);hydrate

(E)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]pent-3-en-2-one;[(Z)-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-phenylprop-2-enyl]azanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium(3+);hydrate (PubChem CID 59027621) has the molecular formula C125H105IrN2O4 and a molecular weight of 1891.44 g/mol. Its IUPAC name is (E)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]pent-3-en-2-one;[(Z)-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-phenylprop-2-enyl]azanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium(3+);hydrate.

Molecular Properties

Compound Name(E)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]pent-3-en-2-one;[(Z)-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-phenylprop-2-enyl]azanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium(3+);hydrate
PubChem CID59027621
Molecular FormulaC125H105IrN2O4
Molecular Weight1891.44 g/mol
Exact Mass1890.77
IUPAC Name(E)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]pent-3-en-2-one;[(Z)-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-phenylprop-2-enyl]azanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium(3+);hydrate
SMILESCC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(C([NH-])/C=C\c3ccccc3)cc21.CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(OC/C=C/C(=O)COc6ccc(-c7ccc8c(c7)C(C)(C)c7cc(-c9ccc%10c(c9)C(C)(C)c9ccccc9-%10)ccc7-8)cc6)cc5)ccc3-4)cc21.O.[Ir+3]
InChIInChI=1S/C77H64O3.C24H18N.C24H21N.Ir.H2O/c1-74(2)66-17-11-9-15-58(66)60-35-25-51(42-68(60)74)53-27-37-64-62-33-23-49(40-70(62)76(5,6)72(64)44-53)47-19-29-56(30-20-47)79-39-13-14-55(78)46-80-57-31-21-48(22-32-57)50-24-34-63-65-38-28-54(45-73(65)77(7,8)71(63)41-50)52-26-36-61-59-16-10-12-18-67(59)75(3,4)69(61)43-52;1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;1-24(2)21-11-7-6-10-19(21)20-14-13-18(16-22(20)24)23(25)15-12-17-8-4-3-5-9-17;;/h9-38,40-45H,39,46H2,1-8H3;3-10,12-15H,1-2H3;3-12,14-16,23,25H,1-2H3;;1H2/q;-1;-2;+3;/b14-13+;;15-12-;;
InChIKeyXZSCFHVEUCVPRM-WBXKTPPSSA-N
XLogP30.94
TPSA103.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001891.44
LogP ≤ 530.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]pent-3-en-2-one;[(Z)-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-phenylprop-2-enyl]azanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium(3+);hydrate with MolForge

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Related Compounds

(E)-5-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-1-hydroxypent-3-en-2-one;iridium(3+);2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-3-phenyl-1-[4-phenyl-3-(1,1,1-trifluoropropan-2-yl)benzene-6-id-1-yl]prop-2-enylidene]azanide;hydrate
CID 59027626
(12S,33S)-12,33-bis(4-octoxyphenyl)-46,51-diazatridecacyclo[31.9.2.219,22.12,6.15,8.17,11.123,27.126,29.128,32.012,20.013,18.034,39.040,44]dopentaconta-1(43),2(52),3,5,7,9,11(50),13,15,17,19,21,23(47),24,26,28,30,32(45),34,36,38,40(44),41,48-tetracosaene
CID 168350158
3-[7-[9,9-Bis[4-(2-ethoxyethoxy)phenyl]-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-[4-[4-(3,6-dimethylcarbazol-9-yl)phenyl]phenyl]-6-methylcarbazole
CID 57610180
(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-one;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium
CID 59027609
[(Z)-1-[3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-3-hydroxybut-2-enylidene]oxidanium;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium
CID 59027615
(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-one;2-phenylpyridine;platinum
CID 59027625
[(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
(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 59027637
[3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl] (Z)-3-hydroxybut-2-enoate;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium
CID 59027647
(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-one;1-phenylisoquinoline;platinum
CID 59027667
(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-one;iridium;bis(2-phenylpyridine)
CID 91865945
2-(9,9-dimethyl-7,8-dihydro-3H-fluoren-3-id-2-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;(Z)-4-hydroxy-1-(4-phenylphenoxy)pent-3-en-2-one;iridium
CID 135991545

Frequently Asked Questions

What is the IUPAC name of (E)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]pent-3-en-2-one;[(Z)-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-phenylprop-2-enyl]azanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium(3+);hydrate?
The IUPAC name of (E)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]pent-3-en-2-one;[(Z)-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-phenylprop-2-enyl]azanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium(3+);hydrate (CID 59027621) is (E)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]pent-3-en-2-one;[(Z)-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-phenylprop-2-enyl]azanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium(3+);hydrate.
What is the SMILES notation for (E)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]pent-3-en-2-one;[(Z)-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-phenylprop-2-enyl]azanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium(3+);hydrate?
The canonical SMILES for (E)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]pent-3-en-2-one;[(Z)-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-phenylprop-2-enyl]azanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium(3+);hydrate is CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(C([NH-])/C=C\c3ccccc3)cc21.CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(OC/C=C/C(=O)COc6ccc(-c7ccc8c(c7)C(C)(C)c7cc(-c9ccc%10c(c9)C(C)(C)c9ccccc9-%10)ccc7-8)cc6)cc5)ccc3-4)cc21.O.[Ir+3].
What is the InChIKey of (E)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]pent-3-en-2-one;[(Z)-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-phenylprop-2-enyl]azanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium(3+);hydrate?
The InChIKey is XZSCFHVEUCVPRM-WBXKTPPSSA-N. The full InChI is InChI=1S/C77H64O3.C24H18N.C24H21N.Ir.H2O/c1-74(2)66-17-11-9-15-58(66)60-35-25-51(42-68(60)74)53-27-37-64-62-33-23-49(40-70(62)76(5,6)72(64)44-53)47-19-29-56(30-20-47)79-39-13-14-55(78)46-80-57-31-21-48(22-32-57)50-24-34-63-65-38-28-54(45-73(65)77(7,8)71(63)41-50)52-26-36-61-59-16-10-12-18-67(59)75(3,4)69(61)43-52;1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;1-24(2)21-11-7-6-10-19(21)20-14-13-18(16-22(20)24)23(25)15-12-17-8-4-3-5-9-17;;/h9-38,40-45H,39,46H2,1-8H3;3-10,12-15H,1-2H3;3-12,14-16,23,25H,1-2H3;;1H2/q;-1;-2;+3;/b14-13+;;15-12-;;.
What are the key properties of (E)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]pent-3-en-2-one;[(Z)-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-phenylprop-2-enyl]azanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium(3+);hydrate?
(E)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]pent-3-en-2-one;[(Z)-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-phenylprop-2-enyl]azanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium(3+);hydrate has a molecular weight of 1891.44 g/mol, XLogP of 30.94, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]pent-3-en-2-one;[(Z)-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-phenylprop-2-enyl]azanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium(3+);hydrate is sourced from PubChem (CID 59027621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).