10,10-dimethyl-5-phenyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium

C18H18IrN- — CID 21044157

IUPAC10,10-dimethyl-5-phenyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium
SMILESCC1(C)C2Cc3cc(-c4[c-]cccc4)ncc3C1C2.[Ir]
InChIInChI=1S/C18H18N.Ir/c1-18(2)14-8-13-9-17(12-6-4-3-5-7-12)19-11-15(13)16(18)10-14;/h3-6,9,11,14,16H,8,10H2,1-2H3;/q-1;
InChIKeyKHOVCCGKOSEEDK-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.23
Rot. Bonds1

About 10,10-dimethyl-5-phenyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium

10,10-dimethyl-5-phenyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium (PubChem CID 21044157) has the molecular formula C18H18IrN- and a molecular weight of 440.57 g/mol. Its IUPAC name is 10,10-dimethyl-5-phenyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium.

Molecular Properties

Compound Name10,10-dimethyl-5-phenyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium
PubChem CID21044157
Molecular FormulaC18H18IrN-
Molecular Weight440.57 g/mol
Exact Mass441.11
IUPAC Name10,10-dimethyl-5-phenyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium
SMILESCC1(C)C2Cc3cc(-c4[c-]cccc4)ncc3C1C2.[Ir]
InChIInChI=1S/C18H18N.Ir/c1-18(2)14-8-13-9-17(12-6-4-3-5-7-12)19-11-15(13)16(18)10-14;/h3-6,9,11,14,16H,8,10H2,1-2H3;/q-1;
InChIKeyKHOVCCGKOSEEDK-UHFFFAOYSA-N
XLogP4.23
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl)benzene-2-id-1-yl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;ethynylbenzene;platinum(2+)
CID 139246985
CID 139154286
CID 139154286
iridium;5,5,8,8-tetramethyl-3-phenyl-6,7-dihydroisoquinoline
CID 140790056
iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 166574327
(1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-8-[[4-[[(1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-8-yl]methyl]phenyl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene
CID 177449346
iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)germane
CID 166499170
(4-cyclopentyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium
CID 140739402
N-(1-adamantyl)-5-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-1,3,4-thiadiazol-2-amine
CID 175084157
1-N,2-N-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine
CID 162405664
iridium;2-phenylpyridine;5,5,7,7-tetramethyl-3-phenyl-6H-cyclopenta[c]pyridine
CID 140677107
carbanide;4-fluoro-2-phenyl-5-(trideuteriomethyl)pyridine;iridium
CID 168794119
6-[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one
CID 139172414

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-5-phenyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium?
The IUPAC name of 10,10-dimethyl-5-phenyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium (CID 21044157) is 10,10-dimethyl-5-phenyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium.
What is the SMILES notation for 10,10-dimethyl-5-phenyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium?
The canonical SMILES for 10,10-dimethyl-5-phenyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium is CC1(C)C2Cc3cc(-c4[c-]cccc4)ncc3C1C2.[Ir].
What is the InChIKey of 10,10-dimethyl-5-phenyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium?
The InChIKey is KHOVCCGKOSEEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N.Ir/c1-18(2)14-8-13-9-17(12-6-4-3-5-7-12)19-11-15(13)16(18)10-14;/h3-6,9,11,14,16H,8,10H2,1-2H3;/q-1;.
What are the key properties of 10,10-dimethyl-5-phenyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium?
10,10-dimethyl-5-phenyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium has a molecular weight of 440.57 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-5-phenyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium is sourced from PubChem (CID 21044157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).