2-chloro-4-iodopyridine-3-carbaldehyde;2-chloro-3-[(E)-2-methoxyethenyl]-4-[3-(trifluoromethyl)phenyl]pyridine;4-chloro-9-(trifluoromethyl)benzo[f]isoquinoline;2-chloro-4-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde;4-(3,5-dimethylphenyl)-9-(trifluoromethyl)benzo[f]isoquinoline

C70H44Cl4F12IN5O3 — CID 157429515

IUPAC2-chloro-4-iodopyridine-3-carbaldehyde;2-chloro-3-[(E)-2-methoxyethenyl]-4-[3-(trifluoromethyl)phenyl]pyridine;4-chloro-9-(trifluoromethyl)benzo[f]isoquinoline;2-chloro-4-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde;4-(3,5-dimethylphenyl)-9-(trifluoromethyl)benzo[f]isoquinoline
SMILESCO/C=C/c1c(-c2cccc(C(F)(F)F)c2)ccnc1Cl.Cc1cc(C)cc(-c2nccc3c2ccc2ccc(C(F)(F)F)cc23)c1.FC(F)(F)c1ccc2ccc3c(Cl)nccc3c2c1.O=Cc1c(-c2cccc(C(F)(F)F)c2)ccnc1Cl.O=Cc1c(I)ccnc1Cl
InChIInChI=1S/C22H16F3N.C15H11ClF3NO.C14H7ClF3N.C13H7ClF3NO.C6H3ClINO/c1-13-9-14(2)11-16(10-13)21-19-6-4-15-3-5-17(22(23,24)25)12-20(15)18(19)7-8-26-21;1-21-8-6-13-12(5-7-20-14(13)16)10-3-2-4-11(9-10)15(17,18)19;15-13-11-4-2-8-1-3-9(14(16,17)18)7-12(8)10(11)5-6-19-13;14-12-11(7-19)10(4-5-18-12)8-2-1-3-9(6-8)13(15,16)17;7-6-4(3-10)5(8)1-2-9-6/h3-12H,1-2H3;2-9H,1H3;2*1-7H;1-3H/b;8-6+;;;
InChIKeyBQJCDODSQQWIFH-AJLIAWONSA-N
MW1499.85 g/mol
LogP23.17
Rot. Bonds7

About 2-chloro-4-iodopyridine-3-carbaldehyde;2-chloro-3-[(E)-2-methoxyethenyl]-4-[3-(trifluoromethyl)phenyl]pyridine;4-chloro-9-(trifluoromethyl)benzo[f]isoquinoline;2-chloro-4-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde;4-(3,5-dimethylphenyl)-9-(trifluoromethyl)benzo[f]isoquinoline

2-chloro-4-iodopyridine-3-carbaldehyde;2-chloro-3-[(E)-2-methoxyethenyl]-4-[3-(trifluoromethyl)phenyl]pyridine;4-chloro-9-(trifluoromethyl)benzo[f]isoquinoline;2-chloro-4-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde;4-(3,5-dimethylphenyl)-9-(trifluoromethyl)benzo[f]isoquinoline (PubChem CID 157429515) has the molecular formula C70H44Cl4F12IN5O3 and a molecular weight of 1499.85 g/mol. Its IUPAC name is 2-chloro-4-iodopyridine-3-carbaldehyde;2-chloro-3-[(E)-2-methoxyethenyl]-4-[3-(trifluoromethyl)phenyl]pyridine;4-chloro-9-(trifluoromethyl)benzo[f]isoquinoline;2-chloro-4-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde;4-(3,5-dimethylphenyl)-9-(trifluoromethyl)benzo[f]isoquinoline.

Molecular Properties

Compound Name2-chloro-4-iodopyridine-3-carbaldehyde;2-chloro-3-[(E)-2-methoxyethenyl]-4-[3-(trifluoromethyl)phenyl]pyridine;4-chloro-9-(trifluoromethyl)benzo[f]isoquinoline;2-chloro-4-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde;4-(3,5-dimethylphenyl)-9-(trifluoromethyl)benzo[f]isoquinoline
PubChem CID157429515
Molecular FormulaC70H44Cl4F12IN5O3
Molecular Weight1499.85 g/mol
Exact Mass1497.11
IUPAC Name2-chloro-4-iodopyridine-3-carbaldehyde;2-chloro-3-[(E)-2-methoxyethenyl]-4-[3-(trifluoromethyl)phenyl]pyridine;4-chloro-9-(trifluoromethyl)benzo[f]isoquinoline;2-chloro-4-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde;4-(3,5-dimethylphenyl)-9-(trifluoromethyl)benzo[f]isoquinoline
SMILESCO/C=C/c1c(-c2cccc(C(F)(F)F)c2)ccnc1Cl.Cc1cc(C)cc(-c2nccc3c2ccc2ccc(C(F)(F)F)cc23)c1.FC(F)(F)c1ccc2ccc3c(Cl)nccc3c2c1.O=Cc1c(-c2cccc(C(F)(F)F)c2)ccnc1Cl.O=Cc1c(I)ccnc1Cl
InChIInChI=1S/C22H16F3N.C15H11ClF3NO.C14H7ClF3N.C13H7ClF3NO.C6H3ClINO/c1-13-9-14(2)11-16(10-13)21-19-6-4-15-3-5-17(22(23,24)25)12-20(15)18(19)7-8-26-21;1-21-8-6-13-12(5-7-20-14(13)16)10-3-2-4-11(9-10)15(17,18)19;15-13-11-4-2-8-1-3-9(14(16,17)18)7-12(8)10(11)5-6-19-13;14-12-11(7-19)10(4-5-18-12)8-2-1-3-9(6-8)13(15,16)17;7-6-4(3-10)5(8)1-2-9-6/h3-12H,1-2H3;2-9H,1H3;2*1-7H;1-3H/b;8-6+;;;
InChIKeyBQJCDODSQQWIFH-AJLIAWONSA-N
XLogP23.17
TPSA107.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001499.85
LogP ≤ 523.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-iodopyridine-3-carbaldehyde;2-chloro-3-[(E)-2-methoxyethenyl]-4-[3-(trifluoromethyl)phenyl]pyridine;4-chloro-9-(trifluoromethyl)benzo[f]isoquinoline;2-chloro-4-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde;4-(3,5-dimethylphenyl)-9-(trifluoromethyl)benzo[f]isoquinoline?
The IUPAC name of 2-chloro-4-iodopyridine-3-carbaldehyde;2-chloro-3-[(E)-2-methoxyethenyl]-4-[3-(trifluoromethyl)phenyl]pyridine;4-chloro-9-(trifluoromethyl)benzo[f]isoquinoline;2-chloro-4-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde;4-(3,5-dimethylphenyl)-9-(trifluoromethyl)benzo[f]isoquinoline (CID 157429515) is 2-chloro-4-iodopyridine-3-carbaldehyde;2-chloro-3-[(E)-2-methoxyethenyl]-4-[3-(trifluoromethyl)phenyl]pyridine;4-chloro-9-(trifluoromethyl)benzo[f]isoquinoline;2-chloro-4-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde;4-(3,5-dimethylphenyl)-9-(trifluoromethyl)benzo[f]isoquinoline.
What is the SMILES notation for 2-chloro-4-iodopyridine-3-carbaldehyde;2-chloro-3-[(E)-2-methoxyethenyl]-4-[3-(trifluoromethyl)phenyl]pyridine;4-chloro-9-(trifluoromethyl)benzo[f]isoquinoline;2-chloro-4-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde;4-(3,5-dimethylphenyl)-9-(trifluoromethyl)benzo[f]isoquinoline?
The canonical SMILES for 2-chloro-4-iodopyridine-3-carbaldehyde;2-chloro-3-[(E)-2-methoxyethenyl]-4-[3-(trifluoromethyl)phenyl]pyridine;4-chloro-9-(trifluoromethyl)benzo[f]isoquinoline;2-chloro-4-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde;4-(3,5-dimethylphenyl)-9-(trifluoromethyl)benzo[f]isoquinoline is CO/C=C/c1c(-c2cccc(C(F)(F)F)c2)ccnc1Cl.Cc1cc(C)cc(-c2nccc3c2ccc2ccc(C(F)(F)F)cc23)c1.FC(F)(F)c1ccc2ccc3c(Cl)nccc3c2c1.O=Cc1c(-c2cccc(C(F)(F)F)c2)ccnc1Cl.O=Cc1c(I)ccnc1Cl.
What is the InChIKey of 2-chloro-4-iodopyridine-3-carbaldehyde;2-chloro-3-[(E)-2-methoxyethenyl]-4-[3-(trifluoromethyl)phenyl]pyridine;4-chloro-9-(trifluoromethyl)benzo[f]isoquinoline;2-chloro-4-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde;4-(3,5-dimethylphenyl)-9-(trifluoromethyl)benzo[f]isoquinoline?
The InChIKey is BQJCDODSQQWIFH-AJLIAWONSA-N. The full InChI is InChI=1S/C22H16F3N.C15H11ClF3NO.C14H7ClF3N.C13H7ClF3NO.C6H3ClINO/c1-13-9-14(2)11-16(10-13)21-19-6-4-15-3-5-17(22(23,24)25)12-20(15)18(19)7-8-26-21;1-21-8-6-13-12(5-7-20-14(13)16)10-3-2-4-11(9-10)15(17,18)19;15-13-11-4-2-8-1-3-9(14(16,17)18)7-12(8)10(11)5-6-19-13;14-12-11(7-19)10(4-5-18-12)8-2-1-3-9(6-8)13(15,16)17;7-6-4(3-10)5(8)1-2-9-6/h3-12H,1-2H3;2-9H,1H3;2*1-7H;1-3H/b;8-6+;;;.
What are the key properties of 2-chloro-4-iodopyridine-3-carbaldehyde;2-chloro-3-[(E)-2-methoxyethenyl]-4-[3-(trifluoromethyl)phenyl]pyridine;4-chloro-9-(trifluoromethyl)benzo[f]isoquinoline;2-chloro-4-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde;4-(3,5-dimethylphenyl)-9-(trifluoromethyl)benzo[f]isoquinoline?
2-chloro-4-iodopyridine-3-carbaldehyde;2-chloro-3-[(E)-2-methoxyethenyl]-4-[3-(trifluoromethyl)phenyl]pyridine;4-chloro-9-(trifluoromethyl)benzo[f]isoquinoline;2-chloro-4-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde;4-(3,5-dimethylphenyl)-9-(trifluoromethyl)benzo[f]isoquinoline has a molecular weight of 1499.85 g/mol, XLogP of 23.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-iodopyridine-3-carbaldehyde;2-chloro-3-[(E)-2-methoxyethenyl]-4-[3-(trifluoromethyl)phenyl]pyridine;4-chloro-9-(trifluoromethyl)benzo[f]isoquinoline;2-chloro-4-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde;4-(3,5-dimethylphenyl)-9-(trifluoromethyl)benzo[f]isoquinoline is sourced from PubChem (CID 157429515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).