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

C42H25BN2 — CID 169068731

IUPAC4,16-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
SMILESc1ccc(-c2cc3c4c(c2)-n2c5ccccc5c5cc(-c6ccccc6)cc(c52)B4c2cccc4c5ccccc5n-3c24)cc1
InChIInChI=1S/C42H25BN2/c1-3-12-26(13-4-1)28-22-33-31-17-8-10-21-37(31)45-39-25-29(27-14-5-2-6-15-27)24-38-40(39)43(35(23-28)42(33)45)34-19-11-18-32-30-16-7-9-20-36(30)44(38)41(32)34/h1-25H
InChIKeyJDPBGJXYVZDMFK-UHFFFAOYSA-N
MW568.49 g/mol
LogP8.36
Rot. Bonds2

About 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

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 (PubChem CID 169068731) has the molecular formula C42H25BN2 and a molecular weight of 568.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,16-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
PubChem CID169068731
Molecular FormulaC42H25BN2
Molecular Weight568.49 g/mol
Exact Mass568.21
IUPAC Name4,16-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
SMILESc1ccc(-c2cc3c4c(c2)-n2c5ccccc5c5cc(-c6ccccc6)cc(c52)B4c2cccc4c5ccccc5n-3c24)cc1
InChIInChI=1S/C42H25BN2/c1-3-12-26(13-4-1)28-22-33-31-17-8-10-21-37(31)45-39-25-29(27-14-5-2-6-15-27)24-38-40(39)43(35(23-28)42(33)45)34-19-11-18-32-30-16-7-9-20-36(30)44(38)41(32)34/h1-25H
InChIKeyJDPBGJXYVZDMFK-UHFFFAOYSA-N
XLogP8.36
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.49
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
28-carbazol-9-yl-4,11,45,52-tetraphenyl-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(12),8,10,13,15,17,19,21,23,26,28,30(55),32,34,36,38,40,42,44(49),45,47,50(56),51,53-heptacosaene
CID 172522333
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
4,16-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-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 169018633
5,35-diphenyl-14,20,35-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.028,36.029,34.014,40.019,39]tetraconta-1(37),3,5,7(40),8,10,12,15(39),16,18,21,23,25,27(38),28(36),29,31,33-octadecaene
CID 170519935
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
4-[28-(4-carboxyphenyl)-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),20,22,24,26(32),27,29-pentadecaen-9-yl]benzoic acid
CID 169018737
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
5,36-diphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3,5,7(40),8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaene
CID 170519927
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
16-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-4,9-bis(2,6-dimethylphenyl)-23,28-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
CID 168725406
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc3c4c(c2)-n2c5ccccc5c5cc(-c6ccccc6)cc(c52)B4c2cccc4c5ccccc5n-3c24)cc1.
What is the InChIKey of 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?
The InChIKey is JDPBGJXYVZDMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25BN2/c1-3-12-26(13-4-1)28-22-33-31-17-8-10-21-37(31)45-39-25-29(27-14-5-2-6-15-27)24-38-40(39)43(35(23-28)42(33)45)34-19-11-18-32-30-16-7-9-20-36(30)44(38)41(32)34/h1-25H.
What are the key properties of 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?
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 has a molecular weight of 568.49 g/mol, XLogP of 8.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169068731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).