6-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenyl-4a,9a-dihydrocarbazole;3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole;(Z)-4-hydroxypent-3-en-2-one;iridium

C85H72IrN4O2-2 — CID 139253822

IUPAC6-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenyl-4a,9a-dihydrocarbazole;3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(-c3ccc4c(c3)C3C=CC=CC3N4c3ccccc3)cc21.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21.[Ir]
InChIInChI=1S/C40H33N2.C40H31N2.C5H8O2.Ir/c2*1-3-40(4-2)35-25-28(17-20-31(35)32-21-18-29(26-36(32)40)37-15-10-11-23-41-37)27-19-22-39-34(24-27)33-14-8-9-16-38(33)42(39)30-12-6-5-7-13-30;1-4(6)3-5(2)7;/h5-17,19-26,33,38H,3-4H2,1-2H3;5-17,19-26H,3-4H2,1-2H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyBPEKRSJJBOORQG-DVACKJPTSA-N
MW1373.75 g/mol
LogP21.47
Rot. Bonds11

About 6-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenyl-4a,9a-dihydrocarbazole;3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole;(Z)-4-hydroxypent-3-en-2-one;iridium

6-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenyl-4a,9a-dihydrocarbazole;3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 139253822) has the molecular formula C85H72IrN4O2-2 and a molecular weight of 1373.75 g/mol. Its IUPAC name is 6-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenyl-4a,9a-dihydrocarbazole;3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name6-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenyl-4a,9a-dihydrocarbazole;3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID139253822
Molecular FormulaC85H72IrN4O2-2
Molecular Weight1373.75 g/mol
Exact Mass1373.53
IUPAC Name6-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenyl-4a,9a-dihydrocarbazole;3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(-c3ccc4c(c3)C3C=CC=CC3N4c3ccccc3)cc21.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21.[Ir]
InChIInChI=1S/C40H33N2.C40H31N2.C5H8O2.Ir/c2*1-3-40(4-2)35-25-28(17-20-31(35)32-21-18-29(26-36(32)40)37-15-10-11-23-41-37)27-19-22-39-34(24-27)33-14-8-9-16-38(33)42(39)30-12-6-5-7-13-30;1-4(6)3-5(2)7;/h5-17,19-26,33,38H,3-4H2,1-2H3;5-17,19-26H,3-4H2,1-2H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyBPEKRSJJBOORQG-DVACKJPTSA-N
XLogP21.47
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001373.75
LogP ≤ 521.47
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'}

Analyze 6-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenyl-4a,9a-dihydrocarbazole;3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole;(Z)-4-hydroxypent-3-en-2-one;iridium with MolForge

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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide)
CID 139253798
5-[4-[2,4-Dimethyl-6-(trifluoromethyl)phenyl]phenyl]-8-[2-methyl-4-[5-[4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]phenyl]pyrido[4,3-b]indol-8-yl]-5-(trifluoromethyl)phenyl]pyrido[4,3-b]indole
CID 58401848
9-[9,10-Bis(5-tert-butyl-2-pyridinyl)-6-(3,6-difluorocarbazol-9-yl)anthracen-2-yl]-3,6-difluorocarbazole
CID 59357236
9-[6-[3,6-Bis(trifluoromethyl)carbazol-9-yl]-9,10-bis(5-tert-butylpyridin-2-yl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole
CID 59357287
8-[2,5-Dimethyl-4-[5-[4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]phenyl]pyrido[4,3-b]indol-8-yl]phenyl]-5-[4-[2,4-dimethyl-6-(trifluoromethyl)phenyl]phenyl]pyrido[4,3-b]indole
CID 89822352
8-[2,5-Dimethyl-4-[5-[4-[2,4,6-tris(trifluoromethyl)phenyl]phenyl]pyrido[4,3-b]indol-8-yl]phenyl]-5-[4-[2,4,6-tris(trifluoromethyl)phenyl]phenyl]pyrido[4,3-b]indole
CID 89822876
9-[2,6-Bis[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]pyridin-3-yl]-4-(trifluoromethyl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole
CID 139313530
5-[4-[4-Methyl-2,6-bis(trifluoromethyl)phenyl]phenyl]-8-[4-[5-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]phenyl]pyrido[4,3-b]indol-8-yl]-2,5-bis(trifluoromethyl)phenyl]pyrido[4,3-b]indole
CID 143291576
5-[4-[4-Methyl-2,6-bis(trifluoromethyl)phenyl]phenyl]-8-[4-[5-[4-methyl-4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]pyrido[4,3-b]indol-8-yl]-2,5-bis(trifluoromethyl)phenyl]pyrido[4,3-b]indole
CID 143295848
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-13-(3,3,3-trifluoro-2,2-dimethylpropyl)-4,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene;iridium
CID 153502207
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-17-(3,3,3-trifluoro-2,2-dimethylpropyl)-4,16-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6,8,10(20),11(19),12,14,16-decaene;iridium
CID 153502216
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium
CID 155639265

Frequently Asked Questions

What is the IUPAC name of 6-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenyl-4a,9a-dihydrocarbazole;3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 6-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenyl-4a,9a-dihydrocarbazole;3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 139253822) is 6-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenyl-4a,9a-dihydrocarbazole;3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 6-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenyl-4a,9a-dihydrocarbazole;3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 6-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenyl-4a,9a-dihydrocarbazole;3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(-c3ccc4c(c3)C3C=CC=CC3N4c3ccccc3)cc21.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21.[Ir].
What is the InChIKey of 6-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenyl-4a,9a-dihydrocarbazole;3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is BPEKRSJJBOORQG-DVACKJPTSA-N. The full InChI is InChI=1S/C40H33N2.C40H31N2.C5H8O2.Ir/c2*1-3-40(4-2)35-25-28(17-20-31(35)32-21-18-29(26-36(32)40)37-15-10-11-23-41-37)27-19-22-39-34(24-27)33-14-8-9-16-38(33)42(39)30-12-6-5-7-13-30;1-4(6)3-5(2)7;/h5-17,19-26,33,38H,3-4H2,1-2H3;5-17,19-26H,3-4H2,1-2H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of 6-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenyl-4a,9a-dihydrocarbazole;3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole;(Z)-4-hydroxypent-3-en-2-one;iridium?
6-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenyl-4a,9a-dihydrocarbazole;3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 1373.75 g/mol, XLogP of 21.47, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenyl-4a,9a-dihydrocarbazole;3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 139253822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).