IKDIZNNDDGVHSI-UHFFFAOYSA-N

C₄₂H₁₄F₁₄N₂O₂ — CID 142336422

About IKDIZNNDDGVHSI-UHFFFAOYSA-N

IKDIZNNDDGVHSI-UHFFFAOYSA-N (PubChem CID 142336422) has the molecular formula C₄₂H₁₄F₁₄N₂O₂ and a molecular weight of 844.56 g/mol. Its IUPAC name is 8-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-4-[4-[8-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

• Compound Name: IKDIZNNDDGVHSI-UHFFFAOYSA-N
• PubChem CID: 142336422
• Molecular Formula: C₄₂H₁₄F₁₄N₂O₂
• Molecular Weight: 844.56 g/mol
• Exact Mass: 844.08
• IUPAC Name: 8-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-4-[4-[8-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-[1]benzofuro[3,2-b]pyridine
• SMILES: Fc1c(F)c(C(F)(F)F)c(F)c(F)c1-c1ccc2oc3c(-c4ccc(-c5ccnc6c5oc5ccc(-c7c(F)c(F)c(C(F)(F)F)c(F)c7F)cc56)cc4)ccnc3c2c1
• InChI: InChI=1S/C42H14F14N2O2/c43-29-25(30(44)34(48)27(33(29)47)41(51,52)53)17-5-7-23-21(13-17)37-39(59-23)19(9-11-57-37)15-1-2-16(4-3-15)20-10-12-58-38-22-14-18(6-8-24(22)60-40(20)38)26-31(45)35(49)28(42(54,55)56)36(50)32(26)46/h1-14H
• InChIKey: IKDIZNNDDGVHSI-UHFFFAOYSA-N
• XLogP: 14.09
• TPSA: 52.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.56
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of IKDIZNNDDGVHSI-UHFFFAOYSA-N?

The IUPAC name of IKDIZNNDDGVHSI-UHFFFAOYSA-N (CID 142336422) is 8-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-4-[4-[8-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-[1]benzofuro[3,2-b]pyridine.

What is the SMILES notation for IKDIZNNDDGVHSI-UHFFFAOYSA-N?

The canonical SMILES for IKDIZNNDDGVHSI-UHFFFAOYSA-N is Fc1c(F)c(C(F)(F)F)c(F)c(F)c1-c1ccc2oc3c(-c4ccc(-c5ccnc6c5oc5ccc(-c7c(F)c(F)c(C(F)(F)F)c(F)c7F)cc56)cc4)ccnc3c2c1.

What is the InChIKey of IKDIZNNDDGVHSI-UHFFFAOYSA-N?

The InChIKey is IKDIZNNDDGVHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H14F14N2O2/c43-29-25(30(44)34(48)27(33(29)47)41(51,52)53)17-5-7-23-21(13-17)37-39(59-23)19(9-11-57-37)15-1-2-16(4-3-15)20-10-12-58-38-22-14-18(6-8-24(22)60-40(20)38)26-31(45)35(49)28(42(54,55)56)36(50)32(26)46/h1-14H.

What are the key properties of IKDIZNNDDGVHSI-UHFFFAOYSA-N?

IKDIZNNDDGVHSI-UHFFFAOYSA-N has a molecular weight of 844.56 g/mol, XLogP of 14.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for IKDIZNNDDGVHSI-UHFFFAOYSA-N is sourced from PubChem (CID 142336422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142336422 — identifiers, structure, computed properties (public domain)

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