1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-bis(2-methylpropyl)isoquinoline;iridium;pent-2-ene-2,4-diol

C30H40IrNO2- — CID 162285815

IUPAC1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-bis(2-methylpropyl)isoquinoline;iridium;pent-2-ene-2,4-diol
SMILESCC(O)=CC(C)O.Cc1[c-]c(-c2nccc3c(CC(C)C)cc(CC(C)C)cc23)cc(C)c1.[Ir]
InChIInChI=1S/C25H30N.C5H10O2.Ir/c1-16(2)9-20-14-21(10-17(3)4)23-7-8-26-25(24(23)15-20)22-12-18(5)11-19(6)13-22;1-4(6)3-5(2)7;/h7-8,11-12,14-17H,9-10H2,1-6H3;3-4,6-7H,1-2H3;/q-1;;
InChIKeyMMXPNRFQVMOTCF-UHFFFAOYSA-N
MW638.87 g/mol
LogP7.54
Rot. Bonds6

About 1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-bis(2-methylpropyl)isoquinoline;iridium;pent-2-ene-2,4-diol

1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-bis(2-methylpropyl)isoquinoline;iridium;pent-2-ene-2,4-diol (PubChem CID 162285815) has the molecular formula C30H40IrNO2- and a molecular weight of 638.87 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-bis(2-methylpropyl)isoquinoline;iridium;pent-2-ene-2,4-diol.

Molecular Properties

Compound Name1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-bis(2-methylpropyl)isoquinoline;iridium;pent-2-ene-2,4-diol
PubChem CID162285815
Molecular FormulaC30H40IrNO2-
Molecular Weight638.87 g/mol
Exact Mass639.27
IUPAC Name1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-bis(2-methylpropyl)isoquinoline;iridium;pent-2-ene-2,4-diol
SMILESCC(O)=CC(C)O.Cc1[c-]c(-c2nccc3c(CC(C)C)cc(CC(C)C)cc23)cc(C)c1.[Ir]
InChIInChI=1S/C25H30N.C5H10O2.Ir/c1-16(2)9-20-14-21(10-17(3)4)23-7-8-26-25(24(23)15-20)22-12-18(5)11-19(6)13-22;1-4(6)3-5(2)7;/h7-8,11-12,14-17H,9-10H2,1-6H3;3-4,6-7H,1-2H3;/q-1;;
InChIKeyMMXPNRFQVMOTCF-UHFFFAOYSA-N
XLogP7.54
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.87
LogP ≤ 57.54
H-Bond Donors ≤ 52
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'}

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Related Compounds

bis(4,6-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(5,7-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tetrakis(pent-2-ene-2,4-diol)
CID 162285882
1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;(Z)-7-ethyl-6-hydroxy-3-methylnon-5-en-4-one;iridium
CID 153438254
1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;(Z)-6-hydroxy-3,7,8-trimethylnon-5-en-4-one;iridium
CID 177119847
2-(3,5-dimethylbenzene-6-id-1-yl)-6-methyl-4-(2-methylpropyl)-1H-naphthalen-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 162449937
4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 153428557
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-10-(2-methylpropyl)-8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;iridium
CID 153428522
4-(3,5-dimethylbenzene-6-id-1-yl)-3,7-phenanthroline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 168852713
4-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 154625570
2,6-dimethylhept-3-ene-3,5-diol;1-[3,5-di(propan-2-yl)benzene-6-id-1-yl]-4,6-bis(2-methylpropyl)isoquinoline;1-[3,5-di(propan-2-yl)benzene-6-id-1-yl]-4,6-di(propan-2-yl)isoquinoline;bis(iridium);pent-2-ene-2,4-diol
CID 162280996
2-(3,5-dimethylbenzene-6-id-1-yl)-1-methanidyl-5-(2-methylpropyl)naphthalene;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 168739600
1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 164740349
6-(3,5-dimethylbenzene-6-id-1-yl)-1,1,4,4-tetramethyl-2,3-dihydro-[1,4]disilino[2,3-g]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 162488836

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-bis(2-methylpropyl)isoquinoline;iridium;pent-2-ene-2,4-diol?
The IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-bis(2-methylpropyl)isoquinoline;iridium;pent-2-ene-2,4-diol (CID 162285815) is 1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-bis(2-methylpropyl)isoquinoline;iridium;pent-2-ene-2,4-diol.
What is the SMILES notation for 1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-bis(2-methylpropyl)isoquinoline;iridium;pent-2-ene-2,4-diol?
The canonical SMILES for 1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-bis(2-methylpropyl)isoquinoline;iridium;pent-2-ene-2,4-diol is CC(O)=CC(C)O.Cc1[c-]c(-c2nccc3c(CC(C)C)cc(CC(C)C)cc23)cc(C)c1.[Ir].
What is the InChIKey of 1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-bis(2-methylpropyl)isoquinoline;iridium;pent-2-ene-2,4-diol?
The InChIKey is MMXPNRFQVMOTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N.C5H10O2.Ir/c1-16(2)9-20-14-21(10-17(3)4)23-7-8-26-25(24(23)15-20)22-12-18(5)11-19(6)13-22;1-4(6)3-5(2)7;/h7-8,11-12,14-17H,9-10H2,1-6H3;3-4,6-7H,1-2H3;/q-1;;.
What are the key properties of 1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-bis(2-methylpropyl)isoquinoline;iridium;pent-2-ene-2,4-diol?
1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-bis(2-methylpropyl)isoquinoline;iridium;pent-2-ene-2,4-diol has a molecular weight of 638.87 g/mol, XLogP of 7.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-bis(2-methylpropyl)isoquinoline;iridium;pent-2-ene-2,4-diol is sourced from PubChem (CID 162285815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).