2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium

C27H30IrNO3- — CID 153447006

IUPAC2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1[c-]c2c(c(C)c1)COc1cc3c(CC(C)C)cccc3nc1-2.[Ir]
InChIInChI=1S/C22H22NO.C5H8O2.Ir/c1-13(2)8-16-6-5-7-20-17(16)11-21-22(23-20)18-10-14(3)9-15(4)19(18)12-24-21;1-4(6)3-5(2)7;/h5-7,9,11,13H,8,12H2,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyALXRTAGCKFTSLB-LWFKIUJUSA-N
MW608.76 g/mol
LogP6.44
Rot. Bonds3

About 2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium

2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 153447006) has the molecular formula C27H30IrNO3- and a molecular weight of 608.76 g/mol. Its IUPAC name is 2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID153447006
Molecular FormulaC27H30IrNO3-
Molecular Weight608.76 g/mol
Exact Mass609.19
IUPAC Name2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1[c-]c2c(c(C)c1)COc1cc3c(CC(C)C)cccc3nc1-2.[Ir]
InChIInChI=1S/C22H22NO.C5H8O2.Ir/c1-13(2)8-16-6-5-7-20-17(16)11-21-22(23-20)18-10-14(3)9-15(4)19(18)12-24-21;1-4(6)3-5(2)7;/h5-7,9,11,13H,8,12H2,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyALXRTAGCKFTSLB-LWFKIUJUSA-N
XLogP6.44
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.76
LogP ≤ 56.44
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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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 153447006) is 2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1[c-]c2c(c(C)c1)COc1cc3c(CC(C)C)cccc3nc1-2.[Ir].
What is the InChIKey of 2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is ALXRTAGCKFTSLB-LWFKIUJUSA-N. The full InChI is InChI=1S/C22H22NO.C5H8O2.Ir/c1-13(2)8-16-6-5-7-20-17(16)11-21-22(23-20)18-10-14(3)9-15(4)19(18)12-24-21;1-4(6)3-5(2)7;/h5-7,9,11,13H,8,12H2,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium?
2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 608.76 g/mol, XLogP of 6.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 153447006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).