[(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(3-methyl-5-phenylbenzene-2-id-1-yl)-5-propan-2-ylnaphtho[2,1-f]isoquinoline

C46H51IrNO2 — CID 171417961

IUPAC[(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(3-methyl-5-phenylbenzene-2-id-1-yl)-5-propan-2-ylnaphtho[2,1-f]isoquinoline
SMILESCc1[c-]c(-c2nccc3c2ccc2c4ccccc4cc(C(C)C)c32)cc(-c2ccccc2)c1.[H]/[O+]=C(/C=C(\O)C(CC)CC)C(CC)CC.[Ir]
InChIInChI=1S/C33H26N.C13H24O2.Ir/c1-21(2)31-20-24-11-7-8-12-27(24)28-13-14-30-29(32(28)31)15-16-34-33(30)26-18-22(3)17-25(19-26)23-9-5-4-6-10-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-17,19-21H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/p+1/b;12-9-;
InChIKeyZSVDAMUMFGRMRY-DZTQYQPZSA-O
MW842.14 g/mol
LogP12.95
Rot. Bonds10

About [(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(3-methyl-5-phenylbenzene-2-id-1-yl)-5-propan-2-ylnaphtho[2,1-f]isoquinoline

[(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(3-methyl-5-phenylbenzene-2-id-1-yl)-5-propan-2-ylnaphtho[2,1-f]isoquinoline (PubChem CID 171417961) has the molecular formula C46H51IrNO2 and a molecular weight of 842.14 g/mol. Its IUPAC name is [(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(3-methyl-5-phenylbenzene-2-id-1-yl)-5-propan-2-ylnaphtho[2,1-f]isoquinoline.

Molecular Properties

Compound Name[(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(3-methyl-5-phenylbenzene-2-id-1-yl)-5-propan-2-ylnaphtho[2,1-f]isoquinoline
PubChem CID171417961
Molecular FormulaC46H51IrNO2
Molecular Weight842.14 g/mol
Exact Mass842.35
IUPAC Name[(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(3-methyl-5-phenylbenzene-2-id-1-yl)-5-propan-2-ylnaphtho[2,1-f]isoquinoline
SMILESCc1[c-]c(-c2nccc3c2ccc2c4ccccc4cc(C(C)C)c32)cc(-c2ccccc2)c1.[H]/[O+]=C(/C=C(\O)C(CC)CC)C(CC)CC.[Ir]
InChIInChI=1S/C33H26N.C13H24O2.Ir/c1-21(2)31-20-24-11-7-8-12-27(24)28-13-14-30-29(32(28)31)15-16-34-33(30)26-18-22(3)17-25(19-26)23-9-5-4-6-10-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-17,19-21H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/p+1/b;12-9-;
InChIKeyZSVDAMUMFGRMRY-DZTQYQPZSA-O
XLogP12.95
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.14
LogP ≤ 512.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(3-methyl-5-phenylbenzene-2-id-1-yl)-5-propan-2-ylnaphtho[2,1-f]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-(3-methyl-5-phenylbenzene-2-id-1-yl)benzo[f]isoquinoline
CID 168745112
1-(3,5-dimethylbenzene-6-id-1-yl)-5-methylnaphtho[2,1-f]isoquinoline;iridium
CID 170533804
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;[3-methyl-5-(6-propan-2-ylisoquinolin-1-yl)benzene-4-id-1-yl]-diphenylbismuthane
CID 164733499
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium
CID 154589556
[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;1-(3,4,5-trimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline
CID 169291525
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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium
CID 155619413
1-(3-benzo[b][1]benzobismol-5-yl-5-methylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164733301
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine
CID 155620580
(Z)-3,7-diethyl-6-hydroxy-3-methylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 153455561
(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
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 155638827

Frequently Asked Questions

What is the IUPAC name of [(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(3-methyl-5-phenylbenzene-2-id-1-yl)-5-propan-2-ylnaphtho[2,1-f]isoquinoline?
The IUPAC name of [(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(3-methyl-5-phenylbenzene-2-id-1-yl)-5-propan-2-ylnaphtho[2,1-f]isoquinoline (CID 171417961) is [(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(3-methyl-5-phenylbenzene-2-id-1-yl)-5-propan-2-ylnaphtho[2,1-f]isoquinoline.
What is the SMILES notation for [(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(3-methyl-5-phenylbenzene-2-id-1-yl)-5-propan-2-ylnaphtho[2,1-f]isoquinoline?
The canonical SMILES for [(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(3-methyl-5-phenylbenzene-2-id-1-yl)-5-propan-2-ylnaphtho[2,1-f]isoquinoline is Cc1[c-]c(-c2nccc3c2ccc2c4ccccc4cc(C(C)C)c32)cc(-c2ccccc2)c1.[H]/[O+]=C(/C=C(\O)C(CC)CC)C(CC)CC.[Ir].
What is the InChIKey of [(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(3-methyl-5-phenylbenzene-2-id-1-yl)-5-propan-2-ylnaphtho[2,1-f]isoquinoline?
The InChIKey is ZSVDAMUMFGRMRY-DZTQYQPZSA-O. The full InChI is InChI=1S/C33H26N.C13H24O2.Ir/c1-21(2)31-20-24-11-7-8-12-27(24)28-13-14-30-29(32(28)31)15-16-34-33(30)26-18-22(3)17-25(19-26)23-9-5-4-6-10-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-17,19-21H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/p+1/b;12-9-;.
What are the key properties of [(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(3-methyl-5-phenylbenzene-2-id-1-yl)-5-propan-2-ylnaphtho[2,1-f]isoquinoline?
[(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(3-methyl-5-phenylbenzene-2-id-1-yl)-5-propan-2-ylnaphtho[2,1-f]isoquinoline has a molecular weight of 842.14 g/mol, XLogP of 12.95, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(3-methyl-5-phenylbenzene-2-id-1-yl)-5-propan-2-ylnaphtho[2,1-f]isoquinoline is sourced from PubChem (CID 171417961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).