1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-ol;iridium

C45H59IrN2OSe- — CID 167427606

IUPAC1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-ol;iridium
SMILESCC(C)Cc1cccc2c1[se]c1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CCC(CC)/C(O)=C/C(=N/C(C)C)C(CC)CC.[Ir]
InChIInChI=1S/C29H28NSe.C16H31NO.Ir/c1-18(2)15-20-10-8-12-23-24-13-14-30-26(28(24)31-27(20)23)21-16-19-9-6-7-11-22(19)25(17-21)29(3,4)5;1-7-13(8-2)15(17-12(5)6)11-16(18)14(9-3)10-4;/h6-14,17-18H,15H2,1-5H3;11-14,18H,7-10H2,1-6H3;/q-1;;/b;16-11-,17-15-;
InChIKeyVGILXHSCYMFXSK-PXZNAMMCSA-N
MW915.16 g/mol
LogP12.71
Rot. Bonds11

About 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-ol;iridium

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-ol;iridium (PubChem CID 167427606) has the molecular formula C45H59IrN2OSe- and a molecular weight of 915.16 g/mol. Its IUPAC name is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-ol;iridium.

Molecular Properties

Compound Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-ol;iridium
PubChem CID167427606
Molecular FormulaC45H59IrN2OSe-
Molecular Weight915.16 g/mol
Exact Mass916.34
IUPAC Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-ol;iridium
SMILESCC(C)Cc1cccc2c1[se]c1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CCC(CC)/C(O)=C/C(=N/C(C)C)C(CC)CC.[Ir]
InChIInChI=1S/C29H28NSe.C16H31NO.Ir/c1-18(2)15-20-10-8-12-23-24-13-14-30-26(28(24)31-27(20)23)21-16-19-9-6-7-11-22(19)25(17-21)29(3,4)5;1-7-13(8-2)15(17-12(5)6)11-16(18)14(9-3)10-4;/h6-14,17-18H,15H2,1-5H3;11-14,18H,7-10H2,1-6H3;/q-1;;/b;16-11-,17-15-;
InChIKeyVGILXHSCYMFXSK-PXZNAMMCSA-N
XLogP12.71
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.16
LogP ≤ 512.71
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170545617
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-ethyl-3-hydroxy-1-trifluorosilylhex-2-en-1-one;iridium
CID 166035029
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(2-methylpropyl)-[1]benzoselenolo[2,3-c]pyridine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 167427659
[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-[1]benzoselenolo[2,3-c]pyridin-7-yl]-triethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 167427608
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;(Z)-3,7-diethyl-6-hydroxy-2-methylnon-5-en-4-one;iridium
CID 154599389
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzotellurolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164733562
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
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;[(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-yl]-propan-2-ylazanide;iridium
CID 170678646
4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(2-methylpropyl)thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171741433
3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153439435
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 165160722
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599516

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-ol;iridium?
The IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-ol;iridium (CID 167427606) is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-ol;iridium.
What is the SMILES notation for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-ol;iridium?
The canonical SMILES for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-ol;iridium is CC(C)Cc1cccc2c1[se]c1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CCC(CC)/C(O)=C/C(=N/C(C)C)C(CC)CC.[Ir].
What is the InChIKey of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-ol;iridium?
The InChIKey is VGILXHSCYMFXSK-PXZNAMMCSA-N. The full InChI is InChI=1S/C29H28NSe.C16H31NO.Ir/c1-18(2)15-20-10-8-12-23-24-13-14-30-26(28(24)31-27(20)23)21-16-19-9-6-7-11-22(19)25(17-21)29(3,4)5;1-7-13(8-2)15(17-12(5)6)11-16(18)14(9-3)10-4;/h6-14,17-18H,15H2,1-5H3;11-14,18H,7-10H2,1-6H3;/q-1;;/b;16-11-,17-15-;.
What are the key properties of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-ol;iridium?
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-ol;iridium has a molecular weight of 915.16 g/mol, XLogP of 12.71, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-ol;iridium is sourced from PubChem (CID 167427606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).