9-(3,5-dipyridin-3-ylphenyl)-21,22,23,24-tetrafluoro-19-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene

C41H21F4N3 — CID 89349245

IUPAC9-(3,5-dipyridin-3-ylphenyl)-21,22,23,24-tetrafluoro-19-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene
SMILESFc1c(F)c(F)c2nc3c4ccccc4c4cc(-c5cc(-c6cccnc6)cc(-c6cccnc6)c5)c5ccccc5c4c3cc2c1F
InChIInChI=1S/C41H21F4N3/c42-36-34-19-33-35-29-11-3-1-9-27(29)31(26-16-24(22-7-5-13-46-20-22)15-25(17-26)23-8-6-14-47-21-23)18-32(35)28-10-2-4-12-30(28)40(33)48-41(34)39(45)38(44)37(36)43/h1-21H
InChIKeyDQVJHXMOAAOMSO-UHFFFAOYSA-N
MW631.63 g/mol
LogP11.19
Rot. Bonds3

About 9-(3,5-dipyridin-3-ylphenyl)-21,22,23,24-tetrafluoro-19-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene

9-(3,5-dipyridin-3-ylphenyl)-21,22,23,24-tetrafluoro-19-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene (PubChem CID 89349245) has the molecular formula C41H21F4N3 and a molecular weight of 631.63 g/mol. Its IUPAC name is 9-(3,5-dipyridin-3-ylphenyl)-21,22,23,24-tetrafluoro-19-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene.

Molecular Properties

Compound Name9-(3,5-dipyridin-3-ylphenyl)-21,22,23,24-tetrafluoro-19-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene
PubChem CID89349245
Molecular FormulaC41H21F4N3
Molecular Weight631.63 g/mol
Exact Mass631.17
IUPAC Name9-(3,5-dipyridin-3-ylphenyl)-21,22,23,24-tetrafluoro-19-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene
SMILESFc1c(F)c(F)c2nc3c4ccccc4c4cc(-c5cc(-c6cccnc6)cc(-c6cccnc6)c5)c5ccccc5c4c3cc2c1F
InChIInChI=1S/C41H21F4N3/c42-36-34-19-33-35-29-11-3-1-9-27(29)31(26-16-24(22-7-5-13-46-20-22)15-25(17-26)23-8-6-14-47-21-23)18-32(35)28-10-2-4-12-30(28)40(33)48-41(34)39(45)38(44)37(36)43/h1-21H
InChIKeyDQVJHXMOAAOMSO-UHFFFAOYSA-N
XLogP11.19
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.63
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-(3,5-dipyridin-3-ylphenyl)-21,22,23,24-tetrafluoro-19-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dipyridin-3-ylphenyl)-21,22,23,24-tetrafluoro-19-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene?
The IUPAC name of 9-(3,5-dipyridin-3-ylphenyl)-21,22,23,24-tetrafluoro-19-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene (CID 89349245) is 9-(3,5-dipyridin-3-ylphenyl)-21,22,23,24-tetrafluoro-19-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene.
What is the SMILES notation for 9-(3,5-dipyridin-3-ylphenyl)-21,22,23,24-tetrafluoro-19-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene?
The canonical SMILES for 9-(3,5-dipyridin-3-ylphenyl)-21,22,23,24-tetrafluoro-19-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene is Fc1c(F)c(F)c2nc3c4ccccc4c4cc(-c5cc(-c6cccnc6)cc(-c6cccnc6)c5)c5ccccc5c4c3cc2c1F.
What is the InChIKey of 9-(3,5-dipyridin-3-ylphenyl)-21,22,23,24-tetrafluoro-19-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene?
The InChIKey is DQVJHXMOAAOMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H21F4N3/c42-36-34-19-33-35-29-11-3-1-9-27(29)31(26-16-24(22-7-5-13-46-20-22)15-25(17-26)23-8-6-14-47-21-23)18-32(35)28-10-2-4-12-30(28)40(33)48-41(34)39(45)38(44)37(36)43/h1-21H.
What are the key properties of 9-(3,5-dipyridin-3-ylphenyl)-21,22,23,24-tetrafluoro-19-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene?
9-(3,5-dipyridin-3-ylphenyl)-21,22,23,24-tetrafluoro-19-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene has a molecular weight of 631.63 g/mol, XLogP of 11.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-dipyridin-3-ylphenyl)-21,22,23,24-tetrafluoro-19-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene is sourced from PubChem (CID 89349245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).