3-fluoro-5-[5-(5-fluoro-3-pyridinyl)-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]pyridine

C29H15BF2N2O2 — CID 145373605

IUPAC3-fluoro-5-[5-(5-fluoro-3-pyridinyl)-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]pyridine
SMILESFc1cncc(-c2cc3c4c(c2)Oc2cc(-c5cncc(F)c5)cc5c2B4c2c(cccc2O5)C3)c1
InChIInChI=1S/C29H15BF2N2O2/c31-21-6-19(11-33-13-21)16-5-18-4-15-2-1-3-23-27(15)30-28(18)24(8-16)36-26-10-17(9-25(35-23)29(26)30)20-7-22(32)14-34-12-20/h1-3,5-14H,4H2
InChIKeyVGSSYKJOUXRLQC-UHFFFAOYSA-N
MW472.26 g/mol
LogP4.72
Rot. Bonds2

About 3-fluoro-5-[5-(5-fluoro-3-pyridinyl)-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]pyridine

3-fluoro-5-[5-(5-fluoro-3-pyridinyl)-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]pyridine (PubChem CID 145373605) has the molecular formula C29H15BF2N2O2 and a molecular weight of 472.26 g/mol. Its IUPAC name is 3-fluoro-5-[5-(5-fluoro-3-pyridinyl)-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]pyridine.

Molecular Properties

Compound Name3-fluoro-5-[5-(5-fluoro-3-pyridinyl)-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]pyridine
PubChem CID145373605
Molecular FormulaC29H15BF2N2O2
Molecular Weight472.26 g/mol
Exact Mass472.12
IUPAC Name3-fluoro-5-[5-(5-fluoro-3-pyridinyl)-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]pyridine
SMILESFc1cncc(-c2cc3c4c(c2)Oc2cc(-c5cncc(F)c5)cc5c2B4c2c(cccc2O5)C3)c1
InChIInChI=1S/C29H15BF2N2O2/c31-21-6-19(11-33-13-21)16-5-18-4-15-2-1-3-23-27(15)30-28(18)24(8-16)36-26-10-17(9-25(35-23)29(26)30)20-7-22(32)14-34-12-20/h1-3,5-14H,4H2
InChIKeyVGSSYKJOUXRLQC-UHFFFAOYSA-N
XLogP4.72
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.26
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-fluoro-5-[5-(5-fluoro-3-pyridinyl)-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]pyridine with MolForge

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Related Compounds

14-phenyl-5-[4-(14-phenyl-8-oxa-14-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-8-oxa-14-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 145400725
8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 145373626
3-methyl-5-[3-[17-[3-(5-methyl-3-pyridinyl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]pyridine
CID 144878772
1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 102347214
6-(5-fluoro-3-pyridinyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
CID 58255547
21,36-dioxa-1-boradecacyclo[18.14.1.13,33.02,14.04,12.05,10.016,35.022,34.024,32.025,30]hexatriaconta-2,4(12),5,7,9,13,16(35),17,19,22(34),23,25,27,29,32-pentadecaene
CID 164964577
3,5-bis[3-(3-fluorophenyl)phenyl]pyridine
CID 144604637
4-[4-(17-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl)phenyl]pyridine
CID 144879419
7-fluoro-5-(5-fluoro-3-pyridinyl)-1,3-dihydroindol-2-one
CID 58255499
5-(11,17-diethyl-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)pyrimidine
CID 145373580
3-[3-(5,17-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]pyridine
CID 144879603
5,17-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,14-dioxa-4,18-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 163713438

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[5-(5-fluoro-3-pyridinyl)-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]pyridine?
The IUPAC name of 3-fluoro-5-[5-(5-fluoro-3-pyridinyl)-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]pyridine (CID 145373605) is 3-fluoro-5-[5-(5-fluoro-3-pyridinyl)-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]pyridine.
What is the SMILES notation for 3-fluoro-5-[5-(5-fluoro-3-pyridinyl)-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]pyridine?
The canonical SMILES for 3-fluoro-5-[5-(5-fluoro-3-pyridinyl)-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]pyridine is Fc1cncc(-c2cc3c4c(c2)Oc2cc(-c5cncc(F)c5)cc5c2B4c2c(cccc2O5)C3)c1.
What is the InChIKey of 3-fluoro-5-[5-(5-fluoro-3-pyridinyl)-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]pyridine?
The InChIKey is VGSSYKJOUXRLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15BF2N2O2/c31-21-6-19(11-33-13-21)16-5-18-4-15-2-1-3-23-27(15)30-28(18)24(8-16)36-26-10-17(9-25(35-23)29(26)30)20-7-22(32)14-34-12-20/h1-3,5-14H,4H2.
What are the key properties of 3-fluoro-5-[5-(5-fluoro-3-pyridinyl)-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]pyridine?
3-fluoro-5-[5-(5-fluoro-3-pyridinyl)-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]pyridine has a molecular weight of 472.26 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[5-(5-fluoro-3-pyridinyl)-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]pyridine is sourced from PubChem (CID 145373605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).