bis(1-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzene-6-id-1-yl]isoquinoline);iridium(3+);1-(3-methylbenzene-6-id-1-yl)isoquinoline

C74H38F34IrN3 — CID 58233432

IUPACbis(1-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzene-6-id-1-yl]isoquinoline);iridium(3+);1-(3-methylbenzene-6-id-1-yl)isoquinoline
SMILESCc1cc[c-]c(-c2nccc3ccccc23)c1.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1.[Ir+3]
InChIInChI=1S/2C29H13F17N.C16H12N.Ir/c2*30-22(31,23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46)19-10-8-15(9-11-19)17-5-3-6-18(14-17)21-20-7-2-1-4-16(20)12-13-47-21;1-12-5-4-7-14(11-12)16-15-8-3-2-6-13(15)9-10-17-16;/h2*1-5,7-14H;2-6,8-11H,1H3;/q3*-1;+3
InChIKeySQGTXISIACVJCC-UHFFFAOYSA-N
MW1807.29 g/mol
LogP25.68
Rot. Bonds19

About bis(1-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzene-6-id-1-yl]isoquinoline);iridium(3+);1-(3-methylbenzene-6-id-1-yl)isoquinoline

bis(1-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzene-6-id-1-yl]isoquinoline);iridium(3+);1-(3-methylbenzene-6-id-1-yl)isoquinoline (PubChem CID 58233432) has the molecular formula C74H38F34IrN3 and a molecular weight of 1807.29 g/mol. Its IUPAC name is bis(1-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzene-6-id-1-yl]isoquinoline);iridium(3+);1-(3-methylbenzene-6-id-1-yl)isoquinoline.

Molecular Properties

Compound Namebis(1-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzene-6-id-1-yl]isoquinoline);iridium(3+);1-(3-methylbenzene-6-id-1-yl)isoquinoline
PubChem CID58233432
Molecular FormulaC74H38F34IrN3
Molecular Weight1807.29 g/mol
Exact Mass1807.22
IUPAC Namebis(1-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzene-6-id-1-yl]isoquinoline);iridium(3+);1-(3-methylbenzene-6-id-1-yl)isoquinoline
SMILESCc1cc[c-]c(-c2nccc3ccccc23)c1.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1.[Ir+3]
InChIInChI=1S/2C29H13F17N.C16H12N.Ir/c2*30-22(31,23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46)19-10-8-15(9-11-19)17-5-3-6-18(14-17)21-20-7-2-1-4-16(20)12-13-47-21;1-12-5-4-7-14(11-12)16-15-8-3-2-6-13(15)9-10-17-16;/h2*1-5,7-14H;2-6,8-11H,1H3;/q3*-1;+3
InChIKeySQGTXISIACVJCC-UHFFFAOYSA-N
XLogP25.68
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001807.29
LogP ≤ 525.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bis(1-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzene-6-id-1-yl]isoquinoline);iridium(3+);1-(3-methylbenzene-6-id-1-yl)isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-(1-Benzylpiperidin-4-yl)ethyl)isoquinoline
CID 9996767
N-methyl-1-[[4-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide
CID 11158640
N-methyl-1-[[4-[2-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide
CID 11170373
1-[[4-[2-[4-[[4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide
CID 11320058
2-[5-[2,4,5-Tris(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium tetrabromide
CID 44159419
4-((6-Phenylpyridin-3-yl)methyl)isoquinoline
CID 57330011
3-(2,2-Dipyridin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyridine
CID 66829417
4-[2-(2,2-Dipyridin-3-ylethyl)phenyl]isoquinoline
CID 66829485
Qiemztyffiserp-uhfffaoysa-
CID 10508981
(anthracen-9-yl)-N,N-bis((pyridin-2-yl)methyl)methanamine
CID 10079224
1-(4-Biphenylyl)isoquinoline
CID 4246476
4'-(4-Methylphenyl)-2,2'-6',2''-terpyridine
CID 146114

Frequently Asked Questions

What is the IUPAC name of bis(1-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzene-6-id-1-yl]isoquinoline);iridium(3+);1-(3-methylbenzene-6-id-1-yl)isoquinoline?
The IUPAC name of bis(1-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzene-6-id-1-yl]isoquinoline);iridium(3+);1-(3-methylbenzene-6-id-1-yl)isoquinoline (CID 58233432) is bis(1-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzene-6-id-1-yl]isoquinoline);iridium(3+);1-(3-methylbenzene-6-id-1-yl)isoquinoline.
What is the SMILES notation for bis(1-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzene-6-id-1-yl]isoquinoline);iridium(3+);1-(3-methylbenzene-6-id-1-yl)isoquinoline?
The canonical SMILES for bis(1-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzene-6-id-1-yl]isoquinoline);iridium(3+);1-(3-methylbenzene-6-id-1-yl)isoquinoline is Cc1cc[c-]c(-c2nccc3ccccc23)c1.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1.[Ir+3].
What is the InChIKey of bis(1-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzene-6-id-1-yl]isoquinoline);iridium(3+);1-(3-methylbenzene-6-id-1-yl)isoquinoline?
The InChIKey is SQGTXISIACVJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H13F17N.C16H12N.Ir/c2*30-22(31,23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46)19-10-8-15(9-11-19)17-5-3-6-18(14-17)21-20-7-2-1-4-16(20)12-13-47-21;1-12-5-4-7-14(11-12)16-15-8-3-2-6-13(15)9-10-17-16;/h2*1-5,7-14H;2-6,8-11H,1H3;/q3*-1;+3.
What are the key properties of bis(1-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzene-6-id-1-yl]isoquinoline);iridium(3+);1-(3-methylbenzene-6-id-1-yl)isoquinoline?
bis(1-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzene-6-id-1-yl]isoquinoline);iridium(3+);1-(3-methylbenzene-6-id-1-yl)isoquinoline has a molecular weight of 1807.29 g/mol, XLogP of 25.68, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzene-6-id-1-yl]isoquinoline);iridium(3+);1-(3-methylbenzene-6-id-1-yl)isoquinoline is sourced from PubChem (CID 58233432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).