[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;17,17-dimethyl-13-propan-2-yl-15-(4-propan-2-yl-2H-naphthalen-2-id-1-yl)-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium

C49H61IrN3O-2 — CID 168816911

IUPAC[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;17,17-dimethyl-13-propan-2-yl-15-(4-propan-2-yl-2H-naphthalen-2-id-1-yl)-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium
SMILESCC(C)c1nc2c(c(-c3[c-]cc(C(C)C)c4ccccc34)n1)C(C)(C)c1c-2ccc2ccccc12.CCC(CC)C(=O)/C=C(\[N-]C(C)C)C(CC)CC.[Ir]
InChIInChI=1S/C33H31N2.C16H31NO.Ir/c1-19(2)22-17-18-26(25-14-10-9-13-24(22)25)30-29-31(35-32(34-30)20(3)4)27-16-15-21-11-7-8-12-23(21)28(27)33(29,5)6;1-7-13(8-2)15(17-12(5)6)11-16(18)14(9-3)10-4;/h7-17,19-20H,1-6H3;11-14H,7-10H2,1-6H3,(H,17,18);/q-1;;/p-1
InChIKeyHFBOEUJEDAJCSN-UHFFFAOYSA-M
MW900.26 g/mol
LogP13.89
Rot. Bonds12

About [(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;17,17-dimethyl-13-propan-2-yl-15-(4-propan-2-yl-2H-naphthalen-2-id-1-yl)-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium

[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;17,17-dimethyl-13-propan-2-yl-15-(4-propan-2-yl-2H-naphthalen-2-id-1-yl)-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium (PubChem CID 168816911) has the molecular formula C49H61IrN3O-2 and a molecular weight of 900.26 g/mol. Its IUPAC name is [(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;17,17-dimethyl-13-propan-2-yl-15-(4-propan-2-yl-2H-naphthalen-2-id-1-yl)-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium.

Molecular Properties

Compound Name[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;17,17-dimethyl-13-propan-2-yl-15-(4-propan-2-yl-2H-naphthalen-2-id-1-yl)-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium
PubChem CID168816911
Molecular FormulaC49H61IrN3O-2
Molecular Weight900.26 g/mol
Exact Mass900.45
IUPAC Name[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;17,17-dimethyl-13-propan-2-yl-15-(4-propan-2-yl-2H-naphthalen-2-id-1-yl)-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium
SMILESCC(C)c1nc2c(c(-c3[c-]cc(C(C)C)c4ccccc34)n1)C(C)(C)c1c-2ccc2ccccc12.CCC(CC)C(=O)/C=C(\[N-]C(C)C)C(CC)CC.[Ir]
InChIInChI=1S/C33H31N2.C16H31NO.Ir/c1-19(2)22-17-18-26(25-14-10-9-13-24(22)25)30-29-31(35-32(34-30)20(3)4)27-16-15-21-11-7-8-12-23(21)28(27)33(29,5)6;1-7-13(8-2)15(17-12(5)6)11-16(18)14(9-3)10-4;/h7-17,19-20H,1-6H3;11-14H,7-10H2,1-6H3,(H,17,18);/q-1;;/p-1
InChIKeyHFBOEUJEDAJCSN-UHFFFAOYSA-M
XLogP13.89
TPSA56.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.26
LogP ≤ 513.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;17,17-dimethyl-13-propan-2-yl-15-(4-propan-2-yl-2H-naphthalen-2-id-1-yl)-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium with MolForge

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Related Compounds

[(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
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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;16-(3H-naphthalen-3-id-2-yl)-11,14-di(propan-2-yl)-11,13,15-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 168815827
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-2,10-di(propan-2-yl)benzo[h]quinazoline;iridium
CID 162692976
CID 164814851
CID 164814851
13,15-dichloro-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
CID 129129461
CID 164814304
CID 164814304
CID 164815053
CID 164815053
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-6-propan-2-ylquinoline;iridium
CID 168815469
CID 164814440
CID 164814440
CID 164814953
CID 164814953
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

Frequently Asked Questions

What is the IUPAC name of [(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;17,17-dimethyl-13-propan-2-yl-15-(4-propan-2-yl-2H-naphthalen-2-id-1-yl)-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium?
The IUPAC name of [(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;17,17-dimethyl-13-propan-2-yl-15-(4-propan-2-yl-2H-naphthalen-2-id-1-yl)-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium (CID 168816911) is [(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;17,17-dimethyl-13-propan-2-yl-15-(4-propan-2-yl-2H-naphthalen-2-id-1-yl)-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium.
What is the SMILES notation for [(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;17,17-dimethyl-13-propan-2-yl-15-(4-propan-2-yl-2H-naphthalen-2-id-1-yl)-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium?
The canonical SMILES for [(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;17,17-dimethyl-13-propan-2-yl-15-(4-propan-2-yl-2H-naphthalen-2-id-1-yl)-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium is CC(C)c1nc2c(c(-c3[c-]cc(C(C)C)c4ccccc34)n1)C(C)(C)c1c-2ccc2ccccc12.CCC(CC)C(=O)/C=C(\[N-]C(C)C)C(CC)CC.[Ir].
What is the InChIKey of [(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;17,17-dimethyl-13-propan-2-yl-15-(4-propan-2-yl-2H-naphthalen-2-id-1-yl)-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium?
The InChIKey is HFBOEUJEDAJCSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H31N2.C16H31NO.Ir/c1-19(2)22-17-18-26(25-14-10-9-13-24(22)25)30-29-31(35-32(34-30)20(3)4)27-16-15-21-11-7-8-12-23(21)28(27)33(29,5)6;1-7-13(8-2)15(17-12(5)6)11-16(18)14(9-3)10-4;/h7-17,19-20H,1-6H3;11-14H,7-10H2,1-6H3,(H,17,18);/q-1;;/p-1.
What are the key properties of [(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;17,17-dimethyl-13-propan-2-yl-15-(4-propan-2-yl-2H-naphthalen-2-id-1-yl)-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium?
[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;17,17-dimethyl-13-propan-2-yl-15-(4-propan-2-yl-2H-naphthalen-2-id-1-yl)-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium has a molecular weight of 900.26 g/mol, XLogP of 13.89, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]-propan-2-ylazanide;17,17-dimethyl-13-propan-2-yl-15-(4-propan-2-yl-2H-naphthalen-2-id-1-yl)-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium is sourced from PubChem (CID 168816911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).