2-(5,5,6,7,8,8-hexamethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-4-phenylpyridine;iridium

C27H30IrN- — CID 140789933

IUPAC2-(5,5,6,7,8,8-hexamethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-4-phenylpyridine;iridium
SMILESCC1C(C)C(C)(C)c2cc(-c3cc(-c4ccccc4)ccn3)[c-]cc2C1(C)C.[Ir]
InChIInChI=1S/C27H30N.Ir/c1-18-19(2)27(5,6)24-16-22(12-13-23(24)26(18,3)4)25-17-21(14-15-28-25)20-10-8-7-9-11-20;/h7-11,13-19H,1-6H3;/q-1;
InChIKeyCTGMPYUGRNMEBG-UHFFFAOYSA-N
MW560.76 g/mol
LogP7.05
Rot. Bonds2

About 2-(5,5,6,7,8,8-hexamethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-4-phenylpyridine;iridium

2-(5,5,6,7,8,8-hexamethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-4-phenylpyridine;iridium (PubChem CID 140789933) has the molecular formula C27H30IrN- and a molecular weight of 560.76 g/mol. Its IUPAC name is 2-(5,5,6,7,8,8-hexamethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-4-phenylpyridine;iridium.

Molecular Properties

Compound Name2-(5,5,6,7,8,8-hexamethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-4-phenylpyridine;iridium
PubChem CID140789933
Molecular FormulaC27H30IrN-
Molecular Weight560.76 g/mol
Exact Mass561.20
IUPAC Name2-(5,5,6,7,8,8-hexamethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-4-phenylpyridine;iridium
SMILESCC1C(C)C(C)(C)c2cc(-c3cc(-c4ccccc4)ccn3)[c-]cc2C1(C)C.[Ir]
InChIInChI=1S/C27H30N.Ir/c1-18-19(2)27(5,6)24-16-22(12-13-23(24)26(18,3)4)25-17-21(14-15-28-25)20-10-8-7-9-11-20;/h7-11,13-19H,1-6H3;/q-1;
InChIKeyCTGMPYUGRNMEBG-UHFFFAOYSA-N
XLogP7.05
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.76
LogP ≤ 57.05
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

iridium;4-phenyl-2-(5,5,9,9-tetramethyl-2,6,7,8-tetrahydrobenzo[7]annulen-2-id-3-yl)pyridine
CID 140790019
osmium(2+);bis(4-phenyl-2-(4-phenyl-2-pyridinyl)pyridine)
CID 159449942
iridium;4-(2,3,4,5,6-pentakis-phenylphenyl)-2-[3-(2,3,4,5,6-pentakis-phenylphenyl)benzene-6-id-1-yl]pyridine
CID 153429636
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-phenyl-2-phenylpyridine
CID 176756153
4-phenyl-2-(3-phenylphenyl)pyridine
CID 58028222
iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine)
CID 153309687
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
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-[2-[3,5-bis[(1R,2R)-1,2-dimethyl-2-(4-pyridin-2-ylbenzene-5-id-1-yl)cyclopentyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(3,5-diphenylphenyl)pyridine;iridium(3+)
CID 165148556
CID 140756444
CID 140756444
2-(4-phenylphenyl)-4-(4-propan-2-ylphenyl)pyridine
CID 140599873
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

Frequently Asked Questions

What is the IUPAC name of 2-(5,5,6,7,8,8-hexamethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-4-phenylpyridine;iridium?
The IUPAC name of 2-(5,5,6,7,8,8-hexamethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-4-phenylpyridine;iridium (CID 140789933) is 2-(5,5,6,7,8,8-hexamethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-4-phenylpyridine;iridium.
What is the SMILES notation for 2-(5,5,6,7,8,8-hexamethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-4-phenylpyridine;iridium?
The canonical SMILES for 2-(5,5,6,7,8,8-hexamethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-4-phenylpyridine;iridium is CC1C(C)C(C)(C)c2cc(-c3cc(-c4ccccc4)ccn3)[c-]cc2C1(C)C.[Ir].
What is the InChIKey of 2-(5,5,6,7,8,8-hexamethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-4-phenylpyridine;iridium?
The InChIKey is CTGMPYUGRNMEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N.Ir/c1-18-19(2)27(5,6)24-16-22(12-13-23(24)26(18,3)4)25-17-21(14-15-28-25)20-10-8-7-9-11-20;/h7-11,13-19H,1-6H3;/q-1;.
What are the key properties of 2-(5,5,6,7,8,8-hexamethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-4-phenylpyridine;iridium?
2-(5,5,6,7,8,8-hexamethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-4-phenylpyridine;iridium has a molecular weight of 560.76 g/mol, XLogP of 7.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5,6,7,8,8-hexamethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-4-phenylpyridine;iridium is sourced from PubChem (CID 140789933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).