25,25-diethyl-13-fluoro-6-(3-pyridin-4-ylphenyl)-7-azahexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1,3,5(10),6,8,11,13,15(24),16,18,20,22-dodecaene

C39H29FN2 — CID 171734614

IUPAC25,25-diethyl-13-fluoro-6-(3-pyridin-4-ylphenyl)-7-azahexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1,3,5(10),6,8,11,13,15(24),16,18,20,22-dodecaene
SMILESCCC1(CC)c2ccc3ccccc3c2-c2c(F)cc3c(ccc4c(-c5cccc(-c6ccncc6)c5)nccc43)c21
InChIInChI=1S/C39H29FN2/c1-3-39(4-2)33-15-12-25-8-5-6-11-28(25)35(33)36-34(40)23-32-29-18-21-42-38(31(29)14-13-30(32)37(36)39)27-10-7-9-26(22-27)24-16-19-41-20-17-24/h5-23H,3-4H2,1-2H3
InChIKeyAGQYSQNQXUXUAE-UHFFFAOYSA-N
MW544.67 g/mol
LogP10.50
Rot. Bonds4

About 25,25-diethyl-13-fluoro-6-(3-pyridin-4-ylphenyl)-7-azahexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1,3,5(10),6,8,11,13,15(24),16,18,20,22-dodecaene

25,25-diethyl-13-fluoro-6-(3-pyridin-4-ylphenyl)-7-azahexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1,3,5(10),6,8,11,13,15(24),16,18,20,22-dodecaene (PubChem CID 171734614) has the molecular formula C39H29FN2 and a molecular weight of 544.67 g/mol. Its IUPAC name is 25,25-diethyl-13-fluoro-6-(3-pyridin-4-ylphenyl)-7-azahexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1,3,5(10),6,8,11,13,15(24),16,18,20,22-dodecaene.

Molecular Properties

Compound Name25,25-diethyl-13-fluoro-6-(3-pyridin-4-ylphenyl)-7-azahexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1,3,5(10),6,8,11,13,15(24),16,18,20,22-dodecaene
PubChem CID171734614
Molecular FormulaC39H29FN2
Molecular Weight544.67 g/mol
Exact Mass544.23
IUPAC Name25,25-diethyl-13-fluoro-6-(3-pyridin-4-ylphenyl)-7-azahexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1,3,5(10),6,8,11,13,15(24),16,18,20,22-dodecaene
SMILESCCC1(CC)c2ccc3ccccc3c2-c2c(F)cc3c(ccc4c(-c5cccc(-c6ccncc6)c5)nccc43)c21
InChIInChI=1S/C39H29FN2/c1-3-39(4-2)33-15-12-25-8-5-6-11-28(25)35(33)36-34(40)23-32-29-18-21-42-38(31(29)14-13-30(32)37(36)39)27-10-7-9-26(22-27)24-16-19-41-20-17-24/h5-23H,3-4H2,1-2H3
InChIKeyAGQYSQNQXUXUAE-UHFFFAOYSA-N
XLogP10.50
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.67
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 25,25-diethyl-13-fluoro-6-(3-pyridin-4-ylphenyl)-7-azahexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1,3,5(10),6,8,11,13,15(24),16,18,20,22-dodecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 25,25-diethyl-13-fluoro-6-(3-pyridin-4-ylphenyl)-7-azahexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1,3,5(10),6,8,11,13,15(24),16,18,20,22-dodecaene?
The IUPAC name of 25,25-diethyl-13-fluoro-6-(3-pyridin-4-ylphenyl)-7-azahexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1,3,5(10),6,8,11,13,15(24),16,18,20,22-dodecaene (CID 171734614) is 25,25-diethyl-13-fluoro-6-(3-pyridin-4-ylphenyl)-7-azahexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1,3,5(10),6,8,11,13,15(24),16,18,20,22-dodecaene.
What is the SMILES notation for 25,25-diethyl-13-fluoro-6-(3-pyridin-4-ylphenyl)-7-azahexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1,3,5(10),6,8,11,13,15(24),16,18,20,22-dodecaene?
The canonical SMILES for 25,25-diethyl-13-fluoro-6-(3-pyridin-4-ylphenyl)-7-azahexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1,3,5(10),6,8,11,13,15(24),16,18,20,22-dodecaene is CCC1(CC)c2ccc3ccccc3c2-c2c(F)cc3c(ccc4c(-c5cccc(-c6ccncc6)c5)nccc43)c21.
What is the InChIKey of 25,25-diethyl-13-fluoro-6-(3-pyridin-4-ylphenyl)-7-azahexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1,3,5(10),6,8,11,13,15(24),16,18,20,22-dodecaene?
The InChIKey is AGQYSQNQXUXUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29FN2/c1-3-39(4-2)33-15-12-25-8-5-6-11-28(25)35(33)36-34(40)23-32-29-18-21-42-38(31(29)14-13-30(32)37(36)39)27-10-7-9-26(22-27)24-16-19-41-20-17-24/h5-23H,3-4H2,1-2H3.
What are the key properties of 25,25-diethyl-13-fluoro-6-(3-pyridin-4-ylphenyl)-7-azahexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1,3,5(10),6,8,11,13,15(24),16,18,20,22-dodecaene?
25,25-diethyl-13-fluoro-6-(3-pyridin-4-ylphenyl)-7-azahexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1,3,5(10),6,8,11,13,15(24),16,18,20,22-dodecaene has a molecular weight of 544.67 g/mol, XLogP of 10.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 25,25-diethyl-13-fluoro-6-(3-pyridin-4-ylphenyl)-7-azahexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1,3,5(10),6,8,11,13,15(24),16,18,20,22-dodecaene is sourced from PubChem (CID 171734614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).