(Z)-1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium

C52H36Br2IrN2O2-2 — CID 154588838

IUPAC(Z)-1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
SMILESC/C(O)=C\C(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2ccc(-c3[c-]ccc(Br)c3)nc2)cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2Br)c1.[Ir]
InChIInChI=1S/C52H36Br2N2O2.Ir/c1-34(57)27-43(58)23-20-35-11-2-3-14-44(35)39-28-40(46-16-5-4-15-45(46)38-22-25-52(56-33-38)36-12-10-13-42(53)31-36)30-41(29-39)47-17-6-7-18-48(47)49-24-21-37(32-50(49)54)51-19-8-9-26-55-51;/h2-11,13-19,22,24-33,57H,20,23H2,1H3;/q-2;/b34-27-;
InChIKeyFSGHPTRWDOFIJX-KWYZZNRTSA-N
MW1072.90 g/mol
LogP14.23
Rot. Bonds11

About (Z)-1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium

(Z)-1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium (PubChem CID 154588838) has the molecular formula C52H36Br2IrN2O2-2 and a molecular weight of 1072.90 g/mol. Its IUPAC name is (Z)-1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium.

Molecular Properties

Compound Name(Z)-1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
PubChem CID154588838
Molecular FormulaC52H36Br2IrN2O2-2
Molecular Weight1072.90 g/mol
Exact Mass1071.08
IUPAC Name(Z)-1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
SMILESC/C(O)=C\C(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2ccc(-c3[c-]ccc(Br)c3)nc2)cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2Br)c1.[Ir]
InChIInChI=1S/C52H36Br2N2O2.Ir/c1-34(57)27-43(58)23-20-35-11-2-3-14-44(35)39-28-40(46-16-5-4-15-45(46)38-22-25-52(56-33-38)36-12-10-13-42(53)31-36)30-41(29-39)47-17-6-7-18-48(47)49-24-21-37(32-50(49)54)51-19-8-9-26-55-51;/h2-11,13-19,22,24-33,57H,20,23H2,1H3;/q-2;/b34-27-;
InChIKeyFSGHPTRWDOFIJX-KWYZZNRTSA-N
XLogP14.23
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.90
LogP ≤ 514.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(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
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium;5-phenyl-2-phenylpyridine
CID 155620573
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;iridium
CID 155620637
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;iridium
CID 155639279
1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-deuterio-6-propan-2-ylisoquinoline;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;iridium
CID 155639286
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;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 155639302
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;iridium;2-phenylpyridine
CID 155639305
bis(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;iridium
CID 155639349
bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155639350
6-cyclohexyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclohexyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155639387
bis(6-cyclohexyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155639411

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium?
The IUPAC name of (Z)-1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium (CID 154588838) is (Z)-1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium.
What is the SMILES notation for (Z)-1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium?
The canonical SMILES for (Z)-1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium is C/C(O)=C\C(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2ccc(-c3[c-]ccc(Br)c3)nc2)cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2Br)c1.[Ir].
What is the InChIKey of (Z)-1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium?
The InChIKey is FSGHPTRWDOFIJX-KWYZZNRTSA-N. The full InChI is InChI=1S/C52H36Br2N2O2.Ir/c1-34(57)27-43(58)23-20-35-11-2-3-14-44(35)39-28-40(46-16-5-4-15-45(46)38-22-25-52(56-33-38)36-12-10-13-42(53)31-36)30-41(29-39)47-17-6-7-18-48(47)49-24-21-37(32-50(49)54)51-19-8-9-26-55-51;/h2-11,13-19,22,24-33,57H,20,23H2,1H3;/q-2;/b34-27-;.
What are the key properties of (Z)-1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium?
(Z)-1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium has a molecular weight of 1072.90 g/mol, XLogP of 14.23, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium is sourced from PubChem (CID 154588838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).