8-(2-carbazol-9-ylphenyl)-14-(2,3,4,5,6-pentafluorophenyl)-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

C42H23BF5N3 — CID 164981719

IUPAC8-(2-carbazol-9-ylphenyl)-14-(2,3,4,5,6-pentafluorophenyl)-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
SMILESFc1c(F)c(F)c(N2c3ccccc3B3c4ccccc4N(c4ccccc4-n4c5ccccc5c5ccccc54)c4cccc2c43)c(F)c1F
InChIInChI=1S/C42H23BF5N3/c44-37-38(45)40(47)42(41(48)39(37)46)51-31-19-8-4-15-27(31)43-26-14-3-7-18-30(26)50(34-22-11-23-35(51)36(34)43)33-21-10-9-20-32(33)49-28-16-5-1-12-24(28)25-13-2-6-17-29(25)49/h1-23H
InChIKeyHAAQLXJXMUZNSP-UHFFFAOYSA-N
MW675.47 g/mol
LogP9.56
Rot. Bonds3

About 8-(2-carbazol-9-ylphenyl)-14-(2,3,4,5,6-pentafluorophenyl)-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

8-(2-carbazol-9-ylphenyl)-14-(2,3,4,5,6-pentafluorophenyl)-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 (PubChem CID 164981719) has the molecular formula C42H23BF5N3 and a molecular weight of 675.47 g/mol. Its IUPAC name is 8-(2-carbazol-9-ylphenyl)-14-(2,3,4,5,6-pentafluorophenyl)-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.

Molecular Properties

Compound Name8-(2-carbazol-9-ylphenyl)-14-(2,3,4,5,6-pentafluorophenyl)-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
PubChem CID164981719
Molecular FormulaC42H23BF5N3
Molecular Weight675.47 g/mol
Exact Mass675.19
IUPAC Name8-(2-carbazol-9-ylphenyl)-14-(2,3,4,5,6-pentafluorophenyl)-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
SMILESFc1c(F)c(F)c(N2c3ccccc3B3c4ccccc4N(c4ccccc4-n4c5ccccc5c5ccccc54)c4cccc2c43)c(F)c1F
InChIInChI=1S/C42H23BF5N3/c44-37-38(45)40(47)42(41(48)39(37)46)51-31-19-8-4-15-27(31)43-26-14-3-7-18-30(26)50(34-22-11-23-35(51)36(34)43)33-21-10-9-20-32(33)49-28-16-5-1-12-24(28)25-13-2-6-17-29(25)49/h1-23H
InChIKeyHAAQLXJXMUZNSP-UHFFFAOYSA-N
XLogP9.56
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.47
LogP ≤ 59.56
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': 'heavy_metal', 'substructure': 'N/A'}

Analyze 8-(2-carbazol-9-ylphenyl)-14-(2,3,4,5,6-pentafluorophenyl)-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 with MolForge

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Related Compounds

17,29-di(carbazol-9-yl)-14,32-diphenyl-14,20,26,32-tetraza-1,7,39-triboratridecacyclo[23.19.1.12,6.17,15.126,40.127,31.08,13.021,45.033,38.019,48.020,49.039,47.044,46]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(45),22,24,27,29,31(47),33,35,37,40(46),41,43-henicosaene
CID 169037922
25-carbazol-9-yl-15,35-bis(1,8-difluorocarbazol-9-yl)-12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-12,18,22,28,32,38-hexaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene
CID 162713492
5,11,22-triphenyl-5,11,22,28-tetraza-1,18-diboraundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35,37,39(41)-octadecaene
CID 171607602
5,27-di(carbazol-9-yl)-2,30-diphenyl-9,23-diaza-2,16,30-triboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3(8),4,6,10,12,14,17,19,21,24(29),25,27,31,33-pentadecaene
CID 167543166
[2-[4,18-di(carbazol-9-yl)-14-(2-trimethylsilylphenyl)-8,14-diaza-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-8-yl]phenyl]-trimethylsilane
CID 177115184
4-tert-butyl-8,14-bis(4-carbazol-9-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 153497436
29-carbazol-9-yl-20,26-di(triphenylen-2-yl)-20,26-diaza-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27(32),28,30-pentadecaene
CID 168843279
5,17-di(carbazol-9-yl)-8,14-bis(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 155702300
8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 169042890
20,34-diaza-27-boratridecacyclo[51.3.1.02,7.08,13.014,19.020,56.021,26.027,55.028,33.034,54.035,40.041,46.047,52]heptapentaconta-1(57),2,4,6,8,10,12,14,16,18,21,23,25,28,30,32,35,37,39,41,43,45,47,49,51,53,55-heptacosaene
CID 172522319
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-[4-tert-butyl-2,3-di(carbazol-9-yl)phenyl]-17-[2,3-di(carbazol-9-yl)phenyl]-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 169015208

Frequently Asked Questions

What is the IUPAC name of 8-(2-carbazol-9-ylphenyl)-14-(2,3,4,5,6-pentafluorophenyl)-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?
The IUPAC name of 8-(2-carbazol-9-ylphenyl)-14-(2,3,4,5,6-pentafluorophenyl)-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 164981719) is 8-(2-carbazol-9-ylphenyl)-14-(2,3,4,5,6-pentafluorophenyl)-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.
What is the SMILES notation for 8-(2-carbazol-9-ylphenyl)-14-(2,3,4,5,6-pentafluorophenyl)-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?
The canonical SMILES for 8-(2-carbazol-9-ylphenyl)-14-(2,3,4,5,6-pentafluorophenyl)-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 is Fc1c(F)c(F)c(N2c3ccccc3B3c4ccccc4N(c4ccccc4-n4c5ccccc5c5ccccc54)c4cccc2c43)c(F)c1F.
What is the InChIKey of 8-(2-carbazol-9-ylphenyl)-14-(2,3,4,5,6-pentafluorophenyl)-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?
The InChIKey is HAAQLXJXMUZNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23BF5N3/c44-37-38(45)40(47)42(41(48)39(37)46)51-31-19-8-4-15-27(31)43-26-14-3-7-18-30(26)50(34-22-11-23-35(51)36(34)43)33-21-10-9-20-32(33)49-28-16-5-1-12-24(28)25-13-2-6-17-29(25)49/h1-23H.
What are the key properties of 8-(2-carbazol-9-ylphenyl)-14-(2,3,4,5,6-pentafluorophenyl)-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?
8-(2-carbazol-9-ylphenyl)-14-(2,3,4,5,6-pentafluorophenyl)-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 has a molecular weight of 675.47 g/mol, XLogP of 9.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-carbazol-9-ylphenyl)-14-(2,3,4,5,6-pentafluorophenyl)-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 is sourced from PubChem (CID 164981719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).