6-[3-(3,5-diphenylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium

C35H22IrN- — CID 59621695

IUPAC6-[3-(3,5-diphenylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium
SMILES[Ir].[c-]1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1-c1cc2c3c(cccc3n1)C=C2
InChIInChI=1S/C35H22N.Ir/c1-3-9-24(10-4-1)30-20-31(25-11-5-2-6-12-25)22-32(21-30)27-14-7-15-28(19-27)34-23-29-18-17-26-13-8-16-33(36-34)35(26)29;/h1-14,16-23H;/q-1;
InChIKeyKLCVEUCPCHSIOQ-UHFFFAOYSA-N
MW648.79 g/mol
LogP9.18
Rot. Bonds4

About 6-[3-(3,5-diphenylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium

6-[3-(3,5-diphenylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium (PubChem CID 59621695) has the molecular formula C35H22IrN- and a molecular weight of 648.79 g/mol. Its IUPAC name is 6-[3-(3,5-diphenylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium.

Molecular Properties

Compound Name6-[3-(3,5-diphenylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium
PubChem CID59621695
Molecular FormulaC35H22IrN-
Molecular Weight648.79 g/mol
Exact Mass649.14
IUPAC Name6-[3-(3,5-diphenylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium
SMILES[Ir].[c-]1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1-c1cc2c3c(cccc3n1)C=C2
InChIInChI=1S/C35H22N.Ir/c1-3-9-24(10-4-1)30-20-31(25-11-5-2-6-12-25)22-32(21-30)27-14-7-15-28(19-27)34-23-29-18-17-26-13-8-16-33(36-34)35(26)29;/h1-14,16-23H;/q-1;
InChIKeyKLCVEUCPCHSIOQ-UHFFFAOYSA-N
XLogP9.18
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.79
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-[3-(3,5-diphenylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium with MolForge

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Related Compounds

iridium;6-[3-(3-methylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621870
4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 149363015
(Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621838
iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-carboxylic acid
CID 59621725
iridium;6-[3-(2-methylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621999
iridium;6-[3-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621941
6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;platinum
CID 59621960
iridium;6-[3-(trifluoromethyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621575
3-[3-(4-fluorophenyl)benzene-6-id-1-yl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium
CID 59621804
6-(3-cyclohexylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium
CID 59621526
6-[3-(4-fluorophenyl)phenyl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59622043
2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 140587213

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,5-diphenylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium?
The IUPAC name of 6-[3-(3,5-diphenylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium (CID 59621695) is 6-[3-(3,5-diphenylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium.
What is the SMILES notation for 6-[3-(3,5-diphenylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium?
The canonical SMILES for 6-[3-(3,5-diphenylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium is [Ir].[c-]1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1-c1cc2c3c(cccc3n1)C=C2.
What is the InChIKey of 6-[3-(3,5-diphenylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium?
The InChIKey is KLCVEUCPCHSIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N.Ir/c1-3-9-24(10-4-1)30-20-31(25-11-5-2-6-12-25)22-32(21-30)27-14-7-15-28(19-27)34-23-29-18-17-26-13-8-16-33(36-34)35(26)29;/h1-14,16-23H;/q-1;.
What are the key properties of 6-[3-(3,5-diphenylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium?
6-[3-(3,5-diphenylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium has a molecular weight of 648.79 g/mol, XLogP of 9.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,5-diphenylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium is sourced from PubChem (CID 59621695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).