(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

C35H36IrNO2- — CID 170661013

IUPAC(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
SMILESCC(=O)/C=C(/C)O.Cc1c(C(C)C)ccc2c(-c3[c-]c4ccc5ccccc5c4c(C(C)C)c3)nccc12.[Ir]
InChIInChI=1S/C30H28N.C5H8O2.Ir/c1-18(2)24-12-13-27-25(20(24)5)14-15-31-30(27)23-16-22-11-10-21-8-6-7-9-26(21)29(22)28(17-23)19(3)4;1-4(6)3-5(2)7;/h6-15,17-19H,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyCACJJPOGRYBLSN-LWFKIUJUSA-N
MW694.90 g/mol
LogP9.60
Rot. Bonds4

About (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

(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 (PubChem CID 170661013) has the molecular formula C35H36IrNO2- and a molecular weight of 694.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170661013
Molecular FormulaC35H36IrNO2-
Molecular Weight694.90 g/mol
Exact Mass695.24
IUPAC Name(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
SMILESCC(=O)/C=C(/C)O.Cc1c(C(C)C)ccc2c(-c3[c-]c4ccc5ccccc5c4c(C(C)C)c3)nccc12.[Ir]
InChIInChI=1S/C30H28N.C5H8O2.Ir/c1-18(2)24-12-13-27-25(20(24)5)14-15-31-30(27)23-16-22-11-10-21-8-6-7-9-26(21)29(22)28(17-23)19(3)4;1-4(6)3-5(2)7;/h6-15,17-19H,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyCACJJPOGRYBLSN-LWFKIUJUSA-N
XLogP9.60
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.90
LogP ≤ 59.60
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;8-methyl-1-(4-propan-2-yl-1H-phenanthren-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine
CID 171460295
4-[4-(difluoromethyl)-1H-naphthalen-1-id-2-yl]-9-phenylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 170520743
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-methyl-1-(4-propan-2-yl-1H-phenanthren-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine
CID 171460288
(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;4-(3,4,5-trimethylbenzene-6-id-1-yl)-3,8-phenanthroline
CID 168852607
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;3-(6-propan-2-ylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile
CID 176878607
7-fluoro-4-(4-isocyano-1H-naphthalen-1-id-2-yl)benzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 177293361
3-(8-fluorobenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 177293444
(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-(3,5-dimethylbenzene-6-id-1-yl)-3,7-phenanthroline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 168852713

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)/C=C(/C)O.Cc1c(C(C)C)ccc2c(-c3[c-]c4ccc5ccccc5c4c(C(C)C)c3)nccc12.[Ir].
What is the InChIKey of (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?
The InChIKey is CACJJPOGRYBLSN-LWFKIUJUSA-N. The full InChI is InChI=1S/C30H28N.C5H8O2.Ir/c1-18(2)24-12-13-27-25(20(24)5)14-15-31-30(27)23-16-22-11-10-21-8-6-7-9-26(21)29(22)28(17-23)19(3)4;1-4(6)3-5(2)7;/h6-15,17-19H,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (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?
(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 has a molecular weight of 694.90 g/mol, XLogP of 9.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170661013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).