bis(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);(Z)-4-hydroxypent-3-en-2-one;iridium

C73H66IrN4O2-2 — CID 139253820

IUPACbis(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.[Ir]
InChIInChI=1S/2C34H29N2.C5H8O2.Ir/c2*1-3-34(4-2)31-23-25(33-17-11-12-22-35-33)18-20-29(31)30-21-19-28(24-32(30)34)36(26-13-7-5-8-14-26)27-15-9-6-10-16-27;1-4(6)3-5(2)7;/h2*5-17,19-24H,3-4H2,1-2H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyBEIDMTFQRFBBOT-DVACKJPTSA-N
MW1223.57 g/mol
LogP19.24
Rot. Bonds13

About bis(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);(Z)-4-hydroxypent-3-en-2-one;iridium

bis(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 139253820) has the molecular formula C73H66IrN4O2-2 and a molecular weight of 1223.57 g/mol. Its IUPAC name is bis(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Namebis(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID139253820
Molecular FormulaC73H66IrN4O2-2
Molecular Weight1223.57 g/mol
Exact Mass1223.48
IUPAC Namebis(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.[Ir]
InChIInChI=1S/2C34H29N2.C5H8O2.Ir/c2*1-3-34(4-2)31-23-25(33-17-11-12-22-35-33)18-20-29(31)30-21-19-28(24-32(30)34)36(26-13-7-5-8-14-26)27-15-9-6-10-16-27;1-4(6)3-5(2)7;/h2*5-17,19-24H,3-4H2,1-2H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyBEIDMTFQRFBBOT-DVACKJPTSA-N
XLogP19.24
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001223.57
LogP ≤ 519.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide
CID 166632874
(4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-hexyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide
CID 166634797
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide)
CID 58224575
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide)
CID 58224647
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59356180
(Z)-1-[2-[3,5-bis[2-(4,6-diphenylpyridin-3-yl)phenyl]phenyl]phenyl]-6,6,6-trifluoro-5-hydroxyhex-4-en-3-one
CID 137457137
(E)-1-[2-[3,5-bis[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-fluoro-5-hydroxyhex-4-en-3-one
CID 137457138
5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide)
CID 149168867
4-hydroxypent-3-en-2-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide)
CID 152985500
(Z)-1-[2-[3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-3-pyridinyl]phenyl]phenyl]phenyl]-6,6,6-trifluoro-5-hydroxyhex-4-en-3-one
CID 156372186
1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;N-[4-[(E)-2-[4-(dinaphthalen-2-ylamino)phenyl]ethenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;hepta-1,3,5-triyne;hexa-1,3,5-triyne;4-hydroxypent-3-en-2-one;tris(iridium);nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine
CID 158267636
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(2,2-dimethylpropyl)phenyl]phenyl]-5-(trifluoromethyl)pyridine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(2-methylpropyl)phenyl]phenyl]-5-(trifluoromethyl)pyridine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium)
CID 159189889

Frequently Asked Questions

What is the IUPAC name of bis(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of bis(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);(Z)-4-hydroxypent-3-en-2-one;iridium (CID 139253820) is bis(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for bis(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for bis(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.[Ir].
What is the InChIKey of bis(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is BEIDMTFQRFBBOT-DVACKJPTSA-N. The full InChI is InChI=1S/2C34H29N2.C5H8O2.Ir/c2*1-3-34(4-2)31-23-25(33-17-11-12-22-35-33)18-20-29(31)30-21-19-28(24-32(30)34)36(26-13-7-5-8-14-26)27-15-9-6-10-16-27;1-4(6)3-5(2)7;/h2*5-17,19-24H,3-4H2,1-2H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of bis(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);(Z)-4-hydroxypent-3-en-2-one;iridium?
bis(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 1223.57 g/mol, XLogP of 19.24, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 139253820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).