4-[4-(difluoromethyl)-1H-naphthalen-1-id-2-yl]-9-phenylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

C35H26F2IrNO2- — CID 170520743

IUPAC4-[4-(difluoromethyl)-1H-naphthalen-1-id-2-yl]-9-phenylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.FC(F)c1cc(-c2nccc3c2ccc2ccc(-c4ccccc4)cc23)[c-]c2ccccc12.[Ir]
InChIInChI=1S/C30H18F2N.C5H8O2.Ir/c31-30(32)28-18-23(16-22-8-4-5-9-24(22)28)29-26-13-12-20-10-11-21(19-6-2-1-3-7-19)17-27(20)25(26)14-15-33-29;1-4(6)3-5(2)7;/h1-15,17-18,30H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyCGDJILMZBYFMSN-LWFKIUJUSA-N
MW722.81 g/mol
LogP9.65
Rot. Bonds4

About 4-[4-(difluoromethyl)-1H-naphthalen-1-id-2-yl]-9-phenylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

4-[4-(difluoromethyl)-1H-naphthalen-1-id-2-yl]-9-phenylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 170520743) has the molecular formula C35H26F2IrNO2- and a molecular weight of 722.81 g/mol. Its IUPAC name is 4-[4-(difluoromethyl)-1H-naphthalen-1-id-2-yl]-9-phenylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name4-[4-(difluoromethyl)-1H-naphthalen-1-id-2-yl]-9-phenylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID170520743
Molecular FormulaC35H26F2IrNO2-
Molecular Weight722.81 g/mol
Exact Mass723.16
IUPAC Name4-[4-(difluoromethyl)-1H-naphthalen-1-id-2-yl]-9-phenylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.FC(F)c1cc(-c2nccc3c2ccc2ccc(-c4ccccc4)cc23)[c-]c2ccccc12.[Ir]
InChIInChI=1S/C30H18F2N.C5H8O2.Ir/c31-30(32)28-18-23(16-22-8-4-5-9-24(22)28)29-26-13-12-20-10-11-21(19-6-2-1-3-7-19)17-27(20)25(26)14-15-33-29;1-4(6)3-5(2)7;/h1-15,17-18,30H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyCGDJILMZBYFMSN-LWFKIUJUSA-N
XLogP9.65
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.81
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;5-methyl-6-propan-2-yl-1-(4-propan-2-yl-1H-phenanthren-1-id-2-yl)isoquinoline
CID 170661013
3-(8-fluorobenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 177293444
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(4-methylphenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 176751471
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
7-fluoro-4-(4-isocyano-1H-naphthalen-1-id-2-yl)benzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 177293361
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 176751489
(Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]silane
CID 166018588
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(7-trimethylgermylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile
CID 177293475
(Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[4-[2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]phenyl]germane
CID 171764485
(Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[6-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]germane
CID 166018676
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-fluorophenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 176751456
(Z)-4-hydroxypent-3-en-2-one;iridium;3-[6-(3-trimethylsilylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile
CID 176878560

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethyl)-1H-naphthalen-1-id-2-yl]-9-phenylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 4-[4-(difluoromethyl)-1H-naphthalen-1-id-2-yl]-9-phenylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 170520743) is 4-[4-(difluoromethyl)-1H-naphthalen-1-id-2-yl]-9-phenylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 4-[4-(difluoromethyl)-1H-naphthalen-1-id-2-yl]-9-phenylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 4-[4-(difluoromethyl)-1H-naphthalen-1-id-2-yl]-9-phenylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.FC(F)c1cc(-c2nccc3c2ccc2ccc(-c4ccccc4)cc23)[c-]c2ccccc12.[Ir].
What is the InChIKey of 4-[4-(difluoromethyl)-1H-naphthalen-1-id-2-yl]-9-phenylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is CGDJILMZBYFMSN-LWFKIUJUSA-N. The full InChI is InChI=1S/C30H18F2N.C5H8O2.Ir/c31-30(32)28-18-23(16-22-8-4-5-9-24(22)28)29-26-13-12-20-10-11-21(19-6-2-1-3-7-19)17-27(20)25(26)14-15-33-29;1-4(6)3-5(2)7;/h1-15,17-18,30H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 4-[4-(difluoromethyl)-1H-naphthalen-1-id-2-yl]-9-phenylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
4-[4-(difluoromethyl)-1H-naphthalen-1-id-2-yl]-9-phenylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 722.81 g/mol, XLogP of 9.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethyl)-1H-naphthalen-1-id-2-yl]-9-phenylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 170520743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).