16-(3-fluorophenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene

C36H20BFN2 — CID 165068248

IUPAC16-(3-fluorophenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
SMILESFc1cccc(-c2cc3c4c(c2)-n2c5ccccc5c5cccc(c52)B4c2cccc4c5ccccc5n-3c24)c1
InChIInChI=1S/C36H20BFN2/c38-23-9-5-8-21(18-23)22-19-32-34-33(20-22)40-31-17-4-2-11-25(31)27-13-7-15-29(36(27)40)37(34)28-14-6-12-26-24-10-1-3-16-30(24)39(32)35(26)28/h1-20H
InChIKeyRTTXYMCIEOIWSF-UHFFFAOYSA-N
MW510.38 g/mol
LogP6.83
Rot. Bonds1

About 16-(3-fluorophenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene

16-(3-fluorophenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene (PubChem CID 165068248) has the molecular formula C36H20BFN2 and a molecular weight of 510.38 g/mol. Its IUPAC name is 16-(3-fluorophenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene.

Molecular Properties

Compound Name16-(3-fluorophenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
PubChem CID165068248
Molecular FormulaC36H20BFN2
Molecular Weight510.38 g/mol
Exact Mass510.17
IUPAC Name16-(3-fluorophenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
SMILESFc1cccc(-c2cc3c4c(c2)-n2c5ccccc5c5cccc(c52)B4c2cccc4c5ccccc5n-3c24)c1
InChIInChI=1S/C36H20BFN2/c38-23-9-5-8-21(18-23)22-19-32-34-33(20-22)40-31-17-4-2-11-25(31)27-13-7-15-29(36(27)40)37(34)28-14-6-12-26-24-10-1-3-16-30(24)39(32)35(26)28/h1-20H
InChIKeyRTTXYMCIEOIWSF-UHFFFAOYSA-N
XLogP6.83
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.38
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 16-(3-fluorophenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene with MolForge

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Related Compounds

4,16-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
CID 169068731
28-carbazol-9-yl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19,21,23,26,28,30(55),32,34,36,38,40,42,44,46,48,50,52,54(56)-heptacosaene
CID 172522305
17,24-diphenyl-21-oxa-2-aza-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(20),16,18,22,24-dodecaene
CID 146978930
16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,23-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene
CID 169047961
5,21-diphenyl-24-(2-phenylcarbazol-9-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene
CID 155618088
24-(4-fluoro-2-isocyanophenyl)-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-dodecaene
CID 165043889
16-carbazol-9-yl-13,24-diaza-1-boranonacyclo[15.13.2.12,6.07,12.014,31.018,23.024,32.025,30.013,33]tritriaconta-2(33),3,5,7,9,11,14,16,18,20,22,25,27,29,31-pentadecaene
CID 177271724
16-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
CID 177263867
4,52-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2,4,6(57),7,9,11,13,15,17,19,21,23,26(55),27,29,32,34,36,38,40,42,44,46,48,50(56),51,53-heptacosaene
CID 172522374
20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15(28),16,18,20,23,25-tridecaene
CID 155654529
20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene
CID 162480662
4-methyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
CID 161147795

Frequently Asked Questions

What is the IUPAC name of 16-(3-fluorophenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?
The IUPAC name of 16-(3-fluorophenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene (CID 165068248) is 16-(3-fluorophenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene.
What is the SMILES notation for 16-(3-fluorophenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?
The canonical SMILES for 16-(3-fluorophenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene is Fc1cccc(-c2cc3c4c(c2)-n2c5ccccc5c5cccc(c52)B4c2cccc4c5ccccc5n-3c24)c1.
What is the InChIKey of 16-(3-fluorophenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?
The InChIKey is RTTXYMCIEOIWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20BFN2/c38-23-9-5-8-21(18-23)22-19-32-34-33(20-22)40-31-17-4-2-11-25(31)27-13-7-15-29(36(27)40)37(34)28-14-6-12-26-24-10-1-3-16-30(24)39(32)35(26)28/h1-20H.
What are the key properties of 16-(3-fluorophenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?
16-(3-fluorophenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene has a molecular weight of 510.38 g/mol, XLogP of 6.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(3-fluorophenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene is sourced from PubChem (CID 165068248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).