(Z)-3,7-diethyl-6-hydroxy-5-methylnon-5-en-4-one;13-[5-(2,2-dimethylpropyl)-2H-naphthalen-2-id-1-yl]-11,11-dimethyl-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium

C46H55IrN2O2- — CID 168815934

IUPAC(Z)-3,7-diethyl-6-hydroxy-5-methylnon-5-en-4-one;13-[5-(2,2-dimethylpropyl)-2H-naphthalen-2-id-1-yl]-11,11-dimethyl-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium
SMILESCC(C)(C)Cc1cccc2c(-c3ncnc4c3C(C)(C)c3ccc5ccccc5c3-4)[c-]ccc12.CCC(CC)C(=O)/C(C)=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C32H29N2.C14H26O2.Ir/c1-31(2,3)18-21-11-8-14-24-22(21)13-9-15-25(24)29-28-30(34-19-33-29)27-23-12-7-6-10-20(23)16-17-26(27)32(28,4)5;1-6-11(7-2)13(15)10(5)14(16)12(8-3)9-4;/h6-14,16-17,19H,18H2,1-5H3;11-12,15H,6-9H2,1-5H3;/q-1;;/b;13-10-;
InChIKeyUCQDUBSOEIPUNZ-BEGQHWPVSA-N
MW860.17 g/mol
LogP12.40
Rot. Bonds9

About (Z)-3,7-diethyl-6-hydroxy-5-methylnon-5-en-4-one;13-[5-(2,2-dimethylpropyl)-2H-naphthalen-2-id-1-yl]-11,11-dimethyl-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium

(Z)-3,7-diethyl-6-hydroxy-5-methylnon-5-en-4-one;13-[5-(2,2-dimethylpropyl)-2H-naphthalen-2-id-1-yl]-11,11-dimethyl-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium (PubChem CID 168815934) has the molecular formula C46H55IrN2O2- and a molecular weight of 860.17 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-5-methylnon-5-en-4-one;13-[5-(2,2-dimethylpropyl)-2H-naphthalen-2-id-1-yl]-11,11-dimethyl-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxy-5-methylnon-5-en-4-one;13-[5-(2,2-dimethylpropyl)-2H-naphthalen-2-id-1-yl]-11,11-dimethyl-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium
PubChem CID168815934
Molecular FormulaC46H55IrN2O2-
Molecular Weight860.17 g/mol
Exact Mass860.39
IUPAC Name(Z)-3,7-diethyl-6-hydroxy-5-methylnon-5-en-4-one;13-[5-(2,2-dimethylpropyl)-2H-naphthalen-2-id-1-yl]-11,11-dimethyl-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium
SMILESCC(C)(C)Cc1cccc2c(-c3ncnc4c3C(C)(C)c3ccc5ccccc5c3-4)[c-]ccc12.CCC(CC)C(=O)/C(C)=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C32H29N2.C14H26O2.Ir/c1-31(2,3)18-21-11-8-14-24-22(21)13-9-15-25(24)29-28-30(34-19-33-29)27-23-12-7-6-10-20(23)16-17-26(27)32(28,4)5;1-6-11(7-2)13(15)10(5)14(16)12(8-3)9-4;/h6-14,16-17,19H,18H2,1-5H3;11-12,15H,6-9H2,1-5H3;/q-1;;/b;13-10-;
InChIKeyUCQDUBSOEIPUNZ-BEGQHWPVSA-N
XLogP12.40
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.17
LogP ≤ 512.40
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'}

Analyze (Z)-3,7-diethyl-6-hydroxy-5-methylnon-5-en-4-one;13-[5-(2,2-dimethylpropyl)-2H-naphthalen-2-id-1-yl]-11,11-dimethyl-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium with MolForge

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Related Compounds

15-[5-(2,2-dimethylpropyl)naphthalen-1-yl]-17,17-dimethyl-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 168816950
[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;11,11-dimethyl-15-propan-2-yl-13-(4-propan-2-yl-2H-naphthalen-2-id-1-yl)-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium
CID 168816586
CID 164814440
CID 164814440
CID 164814304
CID 164814304
CID 164748808
CID 164748808
CID 164814429
CID 164814429
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[10,10-dimethyl-6-(2-methylpropyl)-3H-indeno[1,2-b][1]benzofuran-3-id-4-yl]-[1]benzofuro[2,3-b]pyridine;iridium
CID 168815581
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17,17-dimethyl-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168815831
CID 164749181
CID 164749181
2-(2,2-dimethylpropyl)-1-(2H-naphthalen-2-id-1-yl)naphthalene;ethane;2-methylpropane;yttrium
CID 157245584
1-(2,2-dimethylpropyl)naphthalene;methane
CID 145304916
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2-dimethylpropyl)-12-(3H-naphthalen-3-id-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;iridium
CID 168816536

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxy-5-methylnon-5-en-4-one;13-[5-(2,2-dimethylpropyl)-2H-naphthalen-2-id-1-yl]-11,11-dimethyl-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-5-methylnon-5-en-4-one;13-[5-(2,2-dimethylpropyl)-2H-naphthalen-2-id-1-yl]-11,11-dimethyl-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium (CID 168815934) is (Z)-3,7-diethyl-6-hydroxy-5-methylnon-5-en-4-one;13-[5-(2,2-dimethylpropyl)-2H-naphthalen-2-id-1-yl]-11,11-dimethyl-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-5-methylnon-5-en-4-one;13-[5-(2,2-dimethylpropyl)-2H-naphthalen-2-id-1-yl]-11,11-dimethyl-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-5-methylnon-5-en-4-one;13-[5-(2,2-dimethylpropyl)-2H-naphthalen-2-id-1-yl]-11,11-dimethyl-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium is CC(C)(C)Cc1cccc2c(-c3ncnc4c3C(C)(C)c3ccc5ccccc5c3-4)[c-]ccc12.CCC(CC)C(=O)/C(C)=C(\O)C(CC)CC.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-5-methylnon-5-en-4-one;13-[5-(2,2-dimethylpropyl)-2H-naphthalen-2-id-1-yl]-11,11-dimethyl-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium?
The InChIKey is UCQDUBSOEIPUNZ-BEGQHWPVSA-N. The full InChI is InChI=1S/C32H29N2.C14H26O2.Ir/c1-31(2,3)18-21-11-8-14-24-22(21)13-9-15-25(24)29-28-30(34-19-33-29)27-23-12-7-6-10-20(23)16-17-26(27)32(28,4)5;1-6-11(7-2)13(15)10(5)14(16)12(8-3)9-4;/h6-14,16-17,19H,18H2,1-5H3;11-12,15H,6-9H2,1-5H3;/q-1;;/b;13-10-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxy-5-methylnon-5-en-4-one;13-[5-(2,2-dimethylpropyl)-2H-naphthalen-2-id-1-yl]-11,11-dimethyl-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium?
(Z)-3,7-diethyl-6-hydroxy-5-methylnon-5-en-4-one;13-[5-(2,2-dimethylpropyl)-2H-naphthalen-2-id-1-yl]-11,11-dimethyl-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium has a molecular weight of 860.17 g/mol, XLogP of 12.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-6-hydroxy-5-methylnon-5-en-4-one;13-[5-(2,2-dimethylpropyl)-2H-naphthalen-2-id-1-yl]-11,11-dimethyl-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium is sourced from PubChem (CID 168815934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).