4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

C33H32IrNO2- — CID 176751489

IUPAC4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1cccc2c1ccc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir]
InChIInChI=1S/C28H24N.C5H8O2.Ir/c1-18-8-7-11-23-21(18)12-13-25-24(23)14-15-29-27(25)20-16-19-9-5-6-10-22(19)26(17-20)28(2,3)4;1-4(6)3-5(2)7;/h5-15,17H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyFYMCCZYWKIACGJ-LWFKIUJUSA-N
MW666.84 g/mol
LogP8.65
Rot. Bonds2

About 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 176751489) has the molecular formula C33H32IrNO2- and a molecular weight of 666.84 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID176751489
Molecular FormulaC33H32IrNO2-
Molecular Weight666.84 g/mol
Exact Mass667.21
IUPAC Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1cccc2c1ccc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir]
InChIInChI=1S/C28H24N.C5H8O2.Ir/c1-18-8-7-11-23-21(18)12-13-25-24(23)14-15-29-27(25)20-16-19-9-5-6-10-22(19)26(17-20)28(2,3)4;1-4(6)3-5(2)7;/h5-15,17H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyFYMCCZYWKIACGJ-LWFKIUJUSA-N
XLogP8.65
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.84
LogP ≤ 58.65
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

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
[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]-trimethylgermane;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 166018450
[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 166018448
[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-[1]benzothiolo[3,2-c]pyridin-6-yl]-trimethylgermane;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 171764390
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
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 171439173
[4-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]phenyl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 171764327
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(7-trimethylgermylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile
CID 177293475
7-fluoro-4-(4-isocyano-1H-naphthalen-1-id-2-yl)benzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 177293361
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(cyclopentylmethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 156665195
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(5-trimethylgermylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile
CID 176878573
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(4-phenylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 170539469

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 176751489) is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1cccc2c1ccc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir].
What is the InChIKey of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is FYMCCZYWKIACGJ-LWFKIUJUSA-N. The full InChI is InChI=1S/C28H24N.C5H8O2.Ir/c1-18-8-7-11-23-21(18)12-13-25-24(23)14-15-29-27(25)20-16-19-9-5-6-10-22(19)26(17-20)28(2,3)4;1-4(6)3-5(2)7;/h5-15,17H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 666.84 g/mol, XLogP of 8.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 176751489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).