2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-phenylpyrimidine;iridium

C31H32IrN3- — CID 140826608

IUPAC2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-phenylpyrimidine;iridium
SMILESCc1cc(-c2ccccc2)nc(-c2ccc(-c3[c-]cc4c(c3)C(C)(C)C(C)(C)C4(C)C)nc2)n1.[Ir]
InChIInChI=1S/C31H32N3.Ir/c1-20-17-27(21-11-9-8-10-12-21)34-28(33-20)23-14-16-26(32-19-23)22-13-15-24-25(18-22)30(4,5)31(6,7)29(24,2)3;/h8-12,14-19H,1-7H3;/q-1;
InChIKeyMWDZFEVPZIYSHX-UHFFFAOYSA-N
MW638.84 g/mol
LogP7.57
Rot. Bonds3

About 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-phenylpyrimidine;iridium

2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-phenylpyrimidine;iridium (PubChem CID 140826608) has the molecular formula C31H32IrN3- and a molecular weight of 638.84 g/mol. Its IUPAC name is 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-phenylpyrimidine;iridium.

Molecular Properties

Compound Name2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-phenylpyrimidine;iridium
PubChem CID140826608
Molecular FormulaC31H32IrN3-
Molecular Weight638.84 g/mol
Exact Mass639.22
IUPAC Name2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-phenylpyrimidine;iridium
SMILESCc1cc(-c2ccccc2)nc(-c2ccc(-c3[c-]cc4c(c3)C(C)(C)C(C)(C)C4(C)C)nc2)n1.[Ir]
InChIInChI=1S/C31H32N3.Ir/c1-20-17-27(21-11-9-8-10-12-21)34-28(33-20)23-14-16-26(32-19-23)22-13-15-24-25(18-22)30(4,5)31(6,7)29(24,2)3;/h8-12,14-19H,1-7H3;/q-1;
InChIKeyMWDZFEVPZIYSHX-UHFFFAOYSA-N
XLogP7.57
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.84
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;iridium
CID 140826744
4,6-bis(3,5-diphenylphenyl)-2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]pyrimidine;iridium
CID 140826464
2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-phenyl-6-pyridin-4-yl-1,3,5-triazine;iridium
CID 140826708
2,4-difluoro-6-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazine;iridium
CID 140826368
2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis(4-propan-2-ylphenyl)-1,3,5-triazine;iridium
CID 140826696
2,4-bis(4-tert-butylphenyl)-6-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazine;2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium
CID 140826575
3-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]-1,2-dihydrobenzimidazole;iridium
CID 140826791
2-(9H-fluoren-1-yl)-4-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]-6-phenyl-1,3,5-triazine;iridium
CID 147979171
bis(2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine);2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-dimethoxy-1,3,5-triazine;2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methoxy-6-phenoxy-1,3,5-triazine;bis(iridium)
CID 162174894
CID 158917126
CID 158917126
4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium
CID 140826387
9-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazole;iridium
CID 140826632

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-phenylpyrimidine;iridium?
The IUPAC name of 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-phenylpyrimidine;iridium (CID 140826608) is 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-phenylpyrimidine;iridium.
What is the SMILES notation for 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-phenylpyrimidine;iridium?
The canonical SMILES for 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-phenylpyrimidine;iridium is Cc1cc(-c2ccccc2)nc(-c2ccc(-c3[c-]cc4c(c3)C(C)(C)C(C)(C)C4(C)C)nc2)n1.[Ir].
What is the InChIKey of 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-phenylpyrimidine;iridium?
The InChIKey is MWDZFEVPZIYSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N3.Ir/c1-20-17-27(21-11-9-8-10-12-21)34-28(33-20)23-14-16-26(32-19-23)22-13-15-24-25(18-22)30(4,5)31(6,7)29(24,2)3;/h8-12,14-19H,1-7H3;/q-1;.
What are the key properties of 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-phenylpyrimidine;iridium?
2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-phenylpyrimidine;iridium has a molecular weight of 638.84 g/mol, XLogP of 7.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-phenylpyrimidine;iridium is sourced from PubChem (CID 140826608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).