1-(3,5-dimethylbenzene-6-id-1-yl)-5-methylnaphtho[2,1-f]isoquinoline;iridium

C26H20IrN- — CID 170533804

IUPAC1-(3,5-dimethylbenzene-6-id-1-yl)-5-methylnaphtho[2,1-f]isoquinoline;iridium
SMILESCc1[c-]c(-c2nccc3c2ccc2c4ccccc4cc(C)c32)cc(C)c1.[Ir]
InChIInChI=1S/C26H20N.Ir/c1-16-12-17(2)14-20(13-16)26-24-9-8-22-21-7-5-4-6-19(21)15-18(3)25(22)23(24)10-11-27-26;/h4-13,15H,1-3H3;/q-1;
InChIKeyRWABOOOTDOJWNT-UHFFFAOYSA-N
MW538.67 g/mol
LogP6.93
Rot. Bonds1

About 1-(3,5-dimethylbenzene-6-id-1-yl)-5-methylnaphtho[2,1-f]isoquinoline;iridium

1-(3,5-dimethylbenzene-6-id-1-yl)-5-methylnaphtho[2,1-f]isoquinoline;iridium (PubChem CID 170533804) has the molecular formula C26H20IrN- and a molecular weight of 538.67 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzene-6-id-1-yl)-5-methylnaphtho[2,1-f]isoquinoline;iridium.

Molecular Properties

Compound Name1-(3,5-dimethylbenzene-6-id-1-yl)-5-methylnaphtho[2,1-f]isoquinoline;iridium
PubChem CID170533804
Molecular FormulaC26H20IrN-
Molecular Weight538.67 g/mol
Exact Mass539.12
IUPAC Name1-(3,5-dimethylbenzene-6-id-1-yl)-5-methylnaphtho[2,1-f]isoquinoline;iridium
SMILESCc1[c-]c(-c2nccc3c2ccc2c4ccccc4cc(C)c32)cc(C)c1.[Ir]
InChIInChI=1S/C26H20N.Ir/c1-16-12-17(2)14-20(13-16)26-24-9-8-22-21-7-5-4-6-19(21)15-18(3)25(22)23(24)10-11-27-26;/h4-13,15H,1-3H3;/q-1;
InChIKeyRWABOOOTDOJWNT-UHFFFAOYSA-N
XLogP6.93
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

bis(4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168745438
1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol
CID 171730744
4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluoro-3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;hexakis(iridium);bis(4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline);8-methyl-4-phenylbenzo[f]isoquinoline
CID 162182576
1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine
CID 168745218
4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[f]isoquinoline;iridium;2-(1-phenylbenzimidazol-2-yl)phenol
CID 171730745
4-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol
CID 171730685
4-(3,5-dimethylbenzene-6-id-1-yl)-3,7-phenanthroline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 168852713
[(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
8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 177091806
4-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[f]isoquinoline;2-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenol;iridium
CID 171730710
4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol
CID 171730693
4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-methylbenzo[f]isoquinoline;iridium;(Z)-3,3,7,7-tetraethyl-6-hydroxynon-5-en-4-one
CID 155619473

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-5-methylnaphtho[2,1-f]isoquinoline;iridium?
The IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-5-methylnaphtho[2,1-f]isoquinoline;iridium (CID 170533804) is 1-(3,5-dimethylbenzene-6-id-1-yl)-5-methylnaphtho[2,1-f]isoquinoline;iridium.
What is the SMILES notation for 1-(3,5-dimethylbenzene-6-id-1-yl)-5-methylnaphtho[2,1-f]isoquinoline;iridium?
The canonical SMILES for 1-(3,5-dimethylbenzene-6-id-1-yl)-5-methylnaphtho[2,1-f]isoquinoline;iridium is Cc1[c-]c(-c2nccc3c2ccc2c4ccccc4cc(C)c32)cc(C)c1.[Ir].
What is the InChIKey of 1-(3,5-dimethylbenzene-6-id-1-yl)-5-methylnaphtho[2,1-f]isoquinoline;iridium?
The InChIKey is RWABOOOTDOJWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N.Ir/c1-16-12-17(2)14-20(13-16)26-24-9-8-22-21-7-5-4-6-19(21)15-18(3)25(22)23(24)10-11-27-26;/h4-13,15H,1-3H3;/q-1;.
What are the key properties of 1-(3,5-dimethylbenzene-6-id-1-yl)-5-methylnaphtho[2,1-f]isoquinoline;iridium?
1-(3,5-dimethylbenzene-6-id-1-yl)-5-methylnaphtho[2,1-f]isoquinoline;iridium has a molecular weight of 538.67 g/mol, XLogP of 6.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylbenzene-6-id-1-yl)-5-methylnaphtho[2,1-f]isoquinoline;iridium is sourced from PubChem (CID 170533804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).