bis(1-iodoisoquinoline);methane;2,2,2-trifluoroacetic acid;4-(trifluoromethoxy)aniline;bis(N-[4-(trifluoromethoxy)phenyl]isoquinolin-1-amine);hydrochloride

C60H46ClF12I2N7O5 — CID 158940239

IUPACbis(1-iodoisoquinoline);methane;2,2,2-trifluoroacetic acid;4-(trifluoromethoxy)aniline;bis(N-[4-(trifluoromethoxy)phenyl]isoquinolin-1-amine);hydrochloride
SMILESC.Cl.FC(F)(F)Oc1ccc(Nc2nccc3ccccc23)cc1.FC(F)(F)Oc1ccc(Nc2nccc3ccccc23)cc1.Ic1nccc2ccccc12.Ic1nccc2ccccc12.Nc1ccc(OC(F)(F)F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/2C16H11F3N2O.2C9H6IN.C7H6F3NO.C2HF3O2.CH4.ClH/c2*17-16(18,19)22-13-7-5-12(6-8-13)21-15-14-4-2-1-3-11(14)9-10-20-15;2*10-9-8-4-2-1-3-7(8)5-6-11-9;8-7(9,10)12-6-3-1-5(11)2-4-6;3-2(4,5)1(6)7;;/h2*1-10H,(H,20,21);2*1-6H;1-4H,11H2;(H,6,7);1H4;1H
InChIKeyONLGZXYSHXNORU-UHFFFAOYSA-N
MW1462.31 g/mol
LogP19.29
Rot. Bonds7

About bis(1-iodoisoquinoline);methane;2,2,2-trifluoroacetic acid;4-(trifluoromethoxy)aniline;bis(N-[4-(trifluoromethoxy)phenyl]isoquinolin-1-amine);hydrochloride

bis(1-iodoisoquinoline);methane;2,2,2-trifluoroacetic acid;4-(trifluoromethoxy)aniline;bis(N-[4-(trifluoromethoxy)phenyl]isoquinolin-1-amine);hydrochloride (PubChem CID 158940239) has the molecular formula C60H46ClF12I2N7O5 and a molecular weight of 1462.31 g/mol. Its IUPAC name is bis(1-iodoisoquinoline);methane;2,2,2-trifluoroacetic acid;4-(trifluoromethoxy)aniline;bis(N-[4-(trifluoromethoxy)phenyl]isoquinolin-1-amine);hydrochloride.

Molecular Properties

Compound Namebis(1-iodoisoquinoline);methane;2,2,2-trifluoroacetic acid;4-(trifluoromethoxy)aniline;bis(N-[4-(trifluoromethoxy)phenyl]isoquinolin-1-amine);hydrochloride
PubChem CID158940239
Molecular FormulaC60H46ClF12I2N7O5
Molecular Weight1462.31 g/mol
Exact Mass1461.11
IUPAC Namebis(1-iodoisoquinoline);methane;2,2,2-trifluoroacetic acid;4-(trifluoromethoxy)aniline;bis(N-[4-(trifluoromethoxy)phenyl]isoquinolin-1-amine);hydrochloride
SMILESC.Cl.FC(F)(F)Oc1ccc(Nc2nccc3ccccc23)cc1.FC(F)(F)Oc1ccc(Nc2nccc3ccccc23)cc1.Ic1nccc2ccccc12.Ic1nccc2ccccc12.Nc1ccc(OC(F)(F)F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/2C16H11F3N2O.2C9H6IN.C7H6F3NO.C2HF3O2.CH4.ClH/c2*17-16(18,19)22-13-7-5-12(6-8-13)21-15-14-4-2-1-3-11(14)9-10-20-15;2*10-9-8-4-2-1-3-7(8)5-6-11-9;8-7(9,10)12-6-3-1-5(11)2-4-6;3-2(4,5)1(6)7;;/h2*1-10H,(H,20,21);2*1-6H;1-4H,11H2;(H,6,7);1H4;1H
InChIKeyONLGZXYSHXNORU-UHFFFAOYSA-N
XLogP19.29
TPSA166.63 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001462.31
LogP ≤ 519.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[4-(trifluoromethoxy)anilino]isoquinoline-6-carboxylate
CID 156565059
N-(3-chlorophenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid
CID 56587846
N-phenylisoquinolin-1-amine
CID 613037
N-phenylisoquinolin-1-amine;dihydrate
CID 51057780
N-(4-methylphenyl)isoquinolin-1-amine
CID 3248179
N-(4-methylphenyl)isoquinolin-1-amine;dihydrate
CID 51057775
2-[4-(trifluoromethoxy)anilino]pyridine-3-carbothioamide
CID 28514655
N-(2-chlorophenyl)-2-[4-(trifluoromethoxy)anilino]pyridine-3-carboxamide
CID 23632659
6-N-(4-methoxyphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19149157
2-naphthalen-1-yl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 4844198
2-naphthalen-1-yloxy-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 94848502
2-(4-fluoroanilino)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 23632891

Frequently Asked Questions

What is the IUPAC name of bis(1-iodoisoquinoline);methane;2,2,2-trifluoroacetic acid;4-(trifluoromethoxy)aniline;bis(N-[4-(trifluoromethoxy)phenyl]isoquinolin-1-amine);hydrochloride?
The IUPAC name of bis(1-iodoisoquinoline);methane;2,2,2-trifluoroacetic acid;4-(trifluoromethoxy)aniline;bis(N-[4-(trifluoromethoxy)phenyl]isoquinolin-1-amine);hydrochloride (CID 158940239) is bis(1-iodoisoquinoline);methane;2,2,2-trifluoroacetic acid;4-(trifluoromethoxy)aniline;bis(N-[4-(trifluoromethoxy)phenyl]isoquinolin-1-amine);hydrochloride.
What is the SMILES notation for bis(1-iodoisoquinoline);methane;2,2,2-trifluoroacetic acid;4-(trifluoromethoxy)aniline;bis(N-[4-(trifluoromethoxy)phenyl]isoquinolin-1-amine);hydrochloride?
The canonical SMILES for bis(1-iodoisoquinoline);methane;2,2,2-trifluoroacetic acid;4-(trifluoromethoxy)aniline;bis(N-[4-(trifluoromethoxy)phenyl]isoquinolin-1-amine);hydrochloride is C.Cl.FC(F)(F)Oc1ccc(Nc2nccc3ccccc23)cc1.FC(F)(F)Oc1ccc(Nc2nccc3ccccc23)cc1.Ic1nccc2ccccc12.Ic1nccc2ccccc12.Nc1ccc(OC(F)(F)F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of bis(1-iodoisoquinoline);methane;2,2,2-trifluoroacetic acid;4-(trifluoromethoxy)aniline;bis(N-[4-(trifluoromethoxy)phenyl]isoquinolin-1-amine);hydrochloride?
The InChIKey is ONLGZXYSHXNORU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H11F3N2O.2C9H6IN.C7H6F3NO.C2HF3O2.CH4.ClH/c2*17-16(18,19)22-13-7-5-12(6-8-13)21-15-14-4-2-1-3-11(14)9-10-20-15;2*10-9-8-4-2-1-3-7(8)5-6-11-9;8-7(9,10)12-6-3-1-5(11)2-4-6;3-2(4,5)1(6)7;;/h2*1-10H,(H,20,21);2*1-6H;1-4H,11H2;(H,6,7);1H4;1H.
What are the key properties of bis(1-iodoisoquinoline);methane;2,2,2-trifluoroacetic acid;4-(trifluoromethoxy)aniline;bis(N-[4-(trifluoromethoxy)phenyl]isoquinolin-1-amine);hydrochloride?
bis(1-iodoisoquinoline);methane;2,2,2-trifluoroacetic acid;4-(trifluoromethoxy)aniline;bis(N-[4-(trifluoromethoxy)phenyl]isoquinolin-1-amine);hydrochloride has a molecular weight of 1462.31 g/mol, XLogP of 19.29, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-iodoisoquinoline);methane;2,2,2-trifluoroacetic acid;4-(trifluoromethoxy)aniline;bis(N-[4-(trifluoromethoxy)phenyl]isoquinolin-1-amine);hydrochloride is sourced from PubChem (CID 158940239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).