11,15,19,20-tetrafluoro-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene

C25H12BF4N3 — CID 162427913

IUPAC11,15,19,20-tetrafluoro-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene
SMILESFc1cc2c3c(c1)-n1c(F)nc4cc(F)c(F)c(c41)B3c1ccccc1N2c1ccccc1
InChIInChI=1S/C25H12BF4N3/c27-13-10-19-21-20(11-13)33-24-17(31-25(33)30)12-16(28)23(29)22(24)26(21)15-8-4-5-9-18(15)32(19)14-6-2-1-3-7-14/h1-12H
InChIKeyIDFSHXGDKZHYIA-UHFFFAOYSA-N
MW441.20 g/mol
LogP4.19
Rot. Bonds1

About 11,15,19,20-tetrafluoro-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene

11,15,19,20-tetrafluoro-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene (PubChem CID 162427913) has the molecular formula C25H12BF4N3 and a molecular weight of 441.20 g/mol. Its IUPAC name is 11,15,19,20-tetrafluoro-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene.

Molecular Properties

Compound Name11,15,19,20-tetrafluoro-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene
PubChem CID162427913
Molecular FormulaC25H12BF4N3
Molecular Weight441.20 g/mol
Exact Mass441.11
IUPAC Name11,15,19,20-tetrafluoro-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene
SMILESFc1cc2c3c(c1)-n1c(F)nc4cc(F)c(F)c(c41)B3c1ccccc1N2c1ccccc1
InChIInChI=1S/C25H12BF4N3/c27-13-10-19-21-20(11-13)33-24-17(31-25(33)30)12-16(28)23(29)22(24)26(21)15-8-4-5-9-18(15)32(19)14-6-2-1-3-7-14/h1-12H
InChIKeyIDFSHXGDKZHYIA-UHFFFAOYSA-N
XLogP4.19
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.20
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11,15,19,20-tetrafluoro-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene with MolForge

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Related Compounds

11-fluoro-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 168836129
15,25-difluoro-18,22,28-triphenyl-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene
CID 161044986
8,14-diphenyl-8,14-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 162505107
5,11,22,28-tetraphenyl-5,11,22,28-tetraza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2,4(19),6,8,10(36),12,14,16,20,23,25,27(35),29,31,33-pentadecaene
CID 123463711
11-(3,5-diphenylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 123616085
12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 123419959
11-(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 160682530
3,5-difluoro-2-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile
CID 164971848
8,14-diphenyl-11-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 123824531
12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene
CID 123677086
14,40-diphenyl-14,20,34,40-tetraza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21,23,25,28,30,32,35,37,39(47),41,43,45-henicosaene
CID 166007012
8,14-diphenyl-11-piperidin-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 169287346

Frequently Asked Questions

What is the IUPAC name of 11,15,19,20-tetrafluoro-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene?
The IUPAC name of 11,15,19,20-tetrafluoro-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene (CID 162427913) is 11,15,19,20-tetrafluoro-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene.
What is the SMILES notation for 11,15,19,20-tetrafluoro-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene?
The canonical SMILES for 11,15,19,20-tetrafluoro-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene is Fc1cc2c3c(c1)-n1c(F)nc4cc(F)c(F)c(c41)B3c1ccccc1N2c1ccccc1.
What is the InChIKey of 11,15,19,20-tetrafluoro-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene?
The InChIKey is IDFSHXGDKZHYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12BF4N3/c27-13-10-19-21-20(11-13)33-24-17(31-25(33)30)12-16(28)23(29)22(24)26(21)15-8-4-5-9-18(15)32(19)14-6-2-1-3-7-14/h1-12H.
What are the key properties of 11,15,19,20-tetrafluoro-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene?
11,15,19,20-tetrafluoro-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene has a molecular weight of 441.20 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11,15,19,20-tetrafluoro-8-phenyl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene is sourced from PubChem (CID 162427913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).