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

C24H16IrN- — CID 59621870

IUPACiridium;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
SMILESCc1cccc(-c2cc[c-]c(-c3cc4c5c(cccc5n3)C=C4)c2)c1.[Ir]
InChIInChI=1S/C24H16N.Ir/c1-16-5-2-7-18(13-16)19-8-3-9-20(14-19)23-15-21-12-11-17-6-4-10-22(25-23)24(17)21;/h2-8,10-15H,1H3;/q-1;
InChIKeyYVZZSAUBBPMHHO-UHFFFAOYSA-N
MW510.62 g/mol
LogP6.16
Rot. Bonds2

About 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

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 (PubChem CID 59621870) has the molecular formula C24H16IrN- and a molecular weight of 510.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameiridium;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
PubChem CID59621870
Molecular FormulaC24H16IrN-
Molecular Weight510.62 g/mol
Exact Mass511.09
IUPAC Nameiridium;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
SMILESCc1cccc(-c2cc[c-]c(-c3cc4c5c(cccc5n3)C=C4)c2)c1.[Ir]
InChIInChI=1S/C24H16N.Ir/c1-16-5-2-7-18(13-16)19-8-3-9-20(14-19)23-15-21-12-11-17-6-4-10-22(25-23)24(17)21;/h2-8,10-15H,1H3;/q-1;
InChIKeyYVZZSAUBBPMHHO-UHFFFAOYSA-N
XLogP6.16
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-(trifluoromethyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621575
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
6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;platinum
CID 59621960
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-(2,6-dimethylphenyl)phenyl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59622206
6-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]-5-methyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium
CID 59621880
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(-c2cc[c-]c(-c3cc4c5c(cccc5n3)C=C4)c2)c1.[Ir].
What is the InChIKey of 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?
The InChIKey is YVZZSAUBBPMHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N.Ir/c1-16-5-2-7-18(13-16)19-8-3-9-20(14-19)23-15-21-12-11-17-6-4-10-22(25-23)24(17)21;/h2-8,10-15H,1H3;/q-1;.
What are the key properties of 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?
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 has a molecular weight of 510.62 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59621870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).