N,N-bis(3-methylphenyl)-3-pyridin-2-ylbenzene-4-id-1-amine;iridium

C25H21IrN2- — CID 21042165

IUPACN,N-bis(3-methylphenyl)-3-pyridin-2-ylbenzene-4-id-1-amine;iridium
SMILESCc1cccc(N(c2cc[c-]c(-c3ccccn3)c2)c2cccc(C)c2)c1.[Ir]
InChIInChI=1S/C25H21N2.Ir/c1-19-8-5-11-22(16-19)27(23-12-6-9-20(2)17-23)24-13-7-10-21(18-24)25-14-3-4-15-26-25;/h3-9,11-18H,1-2H3;/q-1;
InChIKeyHDKGBXZMDOCYMT-UHFFFAOYSA-N
MW541.67 g/mol
LogP6.63
Rot. Bonds4

About N,N-bis(3-methylphenyl)-3-pyridin-2-ylbenzene-4-id-1-amine;iridium

N,N-bis(3-methylphenyl)-3-pyridin-2-ylbenzene-4-id-1-amine;iridium (PubChem CID 21042165) has the molecular formula C25H21IrN2- and a molecular weight of 541.67 g/mol. Its IUPAC name is N,N-bis(3-methylphenyl)-3-pyridin-2-ylbenzene-4-id-1-amine;iridium.

Molecular Properties

Compound NameN,N-bis(3-methylphenyl)-3-pyridin-2-ylbenzene-4-id-1-amine;iridium
PubChem CID21042165
Molecular FormulaC25H21IrN2-
Molecular Weight541.67 g/mol
Exact Mass542.13
IUPAC NameN,N-bis(3-methylphenyl)-3-pyridin-2-ylbenzene-4-id-1-amine;iridium
SMILESCc1cccc(N(c2cc[c-]c(-c3ccccn3)c2)c2cccc(C)c2)c1.[Ir]
InChIInChI=1S/C25H21N2.Ir/c1-19-8-5-11-22(16-19)27(23-12-6-9-20(2)17-23)24-13-7-10-21(18-24)25-14-3-4-15-26-25;/h3-9,11-18H,1-2H3;/q-1;
InChIKeyHDKGBXZMDOCYMT-UHFFFAOYSA-N
XLogP6.63
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

iridium;N-(4-methylphenyl)-N-phenyl-3-pyridin-2-ylbenzene-4-id-1-amine
CID 140595043
iridium;2-(3-methylbenzene-6-id-1-yl)pyridine;2-(2-methylphenyl)pyridine
CID 166502338
iridium;2-(3-methoxybenzene-6-id-1-yl)pyridine
CID 59865387
iridium;2-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 171461304
2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 140587213
2-[3-(3,5-difluorophenyl)benzene-6-id-1-yl]pyridine;iridium
CID 58658159
tetrakis(iridium);2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 159132811
iridium;tris(2-phenylpyridine)
CID 23386734
iridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine
CID 155620539
2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium
CID 58162023
iridium;triethyl-(3-pyridin-2-ylbenzene-4-id-1-yl)phosphanium
CID 59782033
ethane;3-methyl-N,N-diphenylaniline
CID 145208007

Frequently Asked Questions

What is the IUPAC name of N,N-bis(3-methylphenyl)-3-pyridin-2-ylbenzene-4-id-1-amine;iridium?
The IUPAC name of N,N-bis(3-methylphenyl)-3-pyridin-2-ylbenzene-4-id-1-amine;iridium (CID 21042165) is N,N-bis(3-methylphenyl)-3-pyridin-2-ylbenzene-4-id-1-amine;iridium.
What is the SMILES notation for N,N-bis(3-methylphenyl)-3-pyridin-2-ylbenzene-4-id-1-amine;iridium?
The canonical SMILES for N,N-bis(3-methylphenyl)-3-pyridin-2-ylbenzene-4-id-1-amine;iridium is Cc1cccc(N(c2cc[c-]c(-c3ccccn3)c2)c2cccc(C)c2)c1.[Ir].
What is the InChIKey of N,N-bis(3-methylphenyl)-3-pyridin-2-ylbenzene-4-id-1-amine;iridium?
The InChIKey is HDKGBXZMDOCYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2.Ir/c1-19-8-5-11-22(16-19)27(23-12-6-9-20(2)17-23)24-13-7-10-21(18-24)25-14-3-4-15-26-25;/h3-9,11-18H,1-2H3;/q-1;.
What are the key properties of N,N-bis(3-methylphenyl)-3-pyridin-2-ylbenzene-4-id-1-amine;iridium?
N,N-bis(3-methylphenyl)-3-pyridin-2-ylbenzene-4-id-1-amine;iridium has a molecular weight of 541.67 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(3-methylphenyl)-3-pyridin-2-ylbenzene-4-id-1-amine;iridium is sourced from PubChem (CID 21042165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).