26,27,28,29,31-pentadeuterio-15-(2-phenylphenyl)-5-oxa-1,24-diaza-15-boranonacyclo[17.13.2.02,14.04,12.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2,4(12),6,8,10,13,16(33),17,19(34),20,22,25,27,29,31-pentadecaene

C42H25BN2O — CID 170524560

IUPAC26,27,28,29,31-pentadeuterio-15-(2-phenylphenyl)-5-oxa-1,24-diaza-15-boranonacyclo[17.13.2.02,14.04,12.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2,4(12),6,8,10,13,16(33),17,19(34),20,22,25,27,29,31-pentadecaene
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c1n3c4c(ccc5cccc(c54)n21)B(c1ccccc1-c1ccccc1)c1cc2c(cc1-3)oc1ccccc12
InChIInChI=1S/C42H25BN2O/c1-2-11-26(12-3-1)29-15-5-7-17-32(29)43-33-22-21-27-14-10-19-36-41(27)42(33)45(40-23-28-13-4-8-18-35(28)44(36)40)37-25-39-31(24-34(37)43)30-16-6-9-20-38(30)46-39/h1-25H/i4D,8D,13D,18D,23D
InChIKeyBZJHNYXIXWBMCY-SPKWPYFCSA-N
MW589.52 g/mol
LogP8.59
Rot. Bonds2

About 26,27,28,29,31-pentadeuterio-15-(2-phenylphenyl)-5-oxa-1,24-diaza-15-boranonacyclo[17.13.2.02,14.04,12.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2,4(12),6,8,10,13,16(33),17,19(34),20,22,25,27,29,31-pentadecaene

26,27,28,29,31-pentadeuterio-15-(2-phenylphenyl)-5-oxa-1,24-diaza-15-boranonacyclo[17.13.2.02,14.04,12.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2,4(12),6,8,10,13,16(33),17,19(34),20,22,25,27,29,31-pentadecaene (PubChem CID 170524560) has the molecular formula C42H25BN2O and a molecular weight of 589.52 g/mol. Its IUPAC name is 26,27,28,29,31-pentadeuterio-15-(2-phenylphenyl)-5-oxa-1,24-diaza-15-boranonacyclo[17.13.2.02,14.04,12.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2,4(12),6,8,10,13,16(33),17,19(34),20,22,25,27,29,31-pentadecaene.

Molecular Properties

Compound Name26,27,28,29,31-pentadeuterio-15-(2-phenylphenyl)-5-oxa-1,24-diaza-15-boranonacyclo[17.13.2.02,14.04,12.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2,4(12),6,8,10,13,16(33),17,19(34),20,22,25,27,29,31-pentadecaene
PubChem CID170524560
Molecular FormulaC42H25BN2O
Molecular Weight589.52 g/mol
Exact Mass589.24
IUPAC Name26,27,28,29,31-pentadeuterio-15-(2-phenylphenyl)-5-oxa-1,24-diaza-15-boranonacyclo[17.13.2.02,14.04,12.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2,4(12),6,8,10,13,16(33),17,19(34),20,22,25,27,29,31-pentadecaene
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c1n3c4c(ccc5cccc(c54)n21)B(c1ccccc1-c1ccccc1)c1cc2c(cc1-3)oc1ccccc12
InChIInChI=1S/C42H25BN2O/c1-2-11-26(12-3-1)29-15-5-7-17-32(29)43-33-22-21-27-14-10-19-36-41(27)42(33)45(40-23-28-13-4-8-18-35(28)44(36)40)37-25-39-31(24-34(37)43)30-16-6-9-20-38(30)46-39/h1-25H/i4D,8D,13D,18D,23D
InChIKeyBZJHNYXIXWBMCY-SPKWPYFCSA-N
XLogP8.59
TPSA22.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.52
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 26,27,28,29,31-pentadeuterio-15-(2-phenylphenyl)-5-oxa-1,24-diaza-15-boranonacyclo[17.13.2.02,14.04,12.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2,4(12),6,8,10,13,16(33),17,19(34),20,22,25,27,29,31-pentadecaene with MolForge

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Related Compounds

15-(2-phenylphenyl)-24-(9,9'-spirobi[fluorene]-4-yl)-11-oxa-1,24-diaza-15-boraheptacyclo[17.6.2.02,14.04,12.05,10.016,26.023,27]heptacosa-2,4(12),5,7,9,13,16(26),17,19(27),20,22-undecaen-25-one
CID 156863250
35-[2,6-bis(4-phenylphenyl)phenyl]-38-naphthalen-1-yl-17-phenyl-25-oxa-2,17,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.011,16.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),11,13,15,19,22,24(32),26,28,30,33,36,38-octadecaene
CID 176812066
4-(4-carbazol-9-ylphenyl)-N-(4-dibenzofuran-3-ylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170379960
48-(2,4,6-triphenylphenyl)-35-oxa-2,45-diaza-26-boratetradecacyclo[24.23.1.12,9.127,31.03,8.010,23.011,16.017,22.032,44.034,42.036,41.046,50.025,52.045,51]dopentaconta-1(50),3,5,7,9(52),10(23),11,13,15,17,19,21,24,27(51),28,30,32(44),33,36,38,40,42,46,48-tetracosaene
CID 176875854
25-(2,6-diphenylphenyl)-12,29,46-triphenyl-21,33-dioxa-12,25,29,46-tetraza-1,5-diboratetradecacyclo[28.22.1.15,13.02,28.04,26.06,11.014,22.015,20.032,44.034,43.036,41.045,53.047,52.024,54]tetrapentaconta-2,4(26),6,8,10,13(54),14(22),15,17,19,23,27,30,32(44),34,36,38,40,42,45(53),47,49,51-tricosaene
CID 164801766
N-dibenzofuran-3-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280138
15-dibenzofuran-2-yl-18-naphthalen-1-yl-5-oxa-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene
CID 174007909
24-carbazol-9-yl-18-dibenzofuran-2-yl-15,21-bis(2,6-diphenylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene
CID 176815103
1,2,3,4-tetradeuterio-9-[3-[4-dibenzofuran-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-5-(2-phenylphenyl)carbazole
CID 177275454
7-[4-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole
CID 164932811
N-(4-dibenzofuran-2-ylphenyl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-phenylaniline
CID 140891985
1,2,3,4-tetradeuterio-9-[4-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-(4-phenylphenyl)carbazole
CID 177275252

Frequently Asked Questions

What is the IUPAC name of 26,27,28,29,31-pentadeuterio-15-(2-phenylphenyl)-5-oxa-1,24-diaza-15-boranonacyclo[17.13.2.02,14.04,12.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2,4(12),6,8,10,13,16(33),17,19(34),20,22,25,27,29,31-pentadecaene?
The IUPAC name of 26,27,28,29,31-pentadeuterio-15-(2-phenylphenyl)-5-oxa-1,24-diaza-15-boranonacyclo[17.13.2.02,14.04,12.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2,4(12),6,8,10,13,16(33),17,19(34),20,22,25,27,29,31-pentadecaene (CID 170524560) is 26,27,28,29,31-pentadeuterio-15-(2-phenylphenyl)-5-oxa-1,24-diaza-15-boranonacyclo[17.13.2.02,14.04,12.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2,4(12),6,8,10,13,16(33),17,19(34),20,22,25,27,29,31-pentadecaene.
What is the SMILES notation for 26,27,28,29,31-pentadeuterio-15-(2-phenylphenyl)-5-oxa-1,24-diaza-15-boranonacyclo[17.13.2.02,14.04,12.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2,4(12),6,8,10,13,16(33),17,19(34),20,22,25,27,29,31-pentadecaene?
The canonical SMILES for 26,27,28,29,31-pentadeuterio-15-(2-phenylphenyl)-5-oxa-1,24-diaza-15-boranonacyclo[17.13.2.02,14.04,12.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2,4(12),6,8,10,13,16(33),17,19(34),20,22,25,27,29,31-pentadecaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c1n3c4c(ccc5cccc(c54)n21)B(c1ccccc1-c1ccccc1)c1cc2c(cc1-3)oc1ccccc12.
What is the InChIKey of 26,27,28,29,31-pentadeuterio-15-(2-phenylphenyl)-5-oxa-1,24-diaza-15-boranonacyclo[17.13.2.02,14.04,12.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2,4(12),6,8,10,13,16(33),17,19(34),20,22,25,27,29,31-pentadecaene?
The InChIKey is BZJHNYXIXWBMCY-SPKWPYFCSA-N. The full InChI is InChI=1S/C42H25BN2O/c1-2-11-26(12-3-1)29-15-5-7-17-32(29)43-33-22-21-27-14-10-19-36-41(27)42(33)45(40-23-28-13-4-8-18-35(28)44(36)40)37-25-39-31(24-34(37)43)30-16-6-9-20-38(30)46-39/h1-25H/i4D,8D,13D,18D,23D.
What are the key properties of 26,27,28,29,31-pentadeuterio-15-(2-phenylphenyl)-5-oxa-1,24-diaza-15-boranonacyclo[17.13.2.02,14.04,12.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2,4(12),6,8,10,13,16(33),17,19(34),20,22,25,27,29,31-pentadecaene?
26,27,28,29,31-pentadeuterio-15-(2-phenylphenyl)-5-oxa-1,24-diaza-15-boranonacyclo[17.13.2.02,14.04,12.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2,4(12),6,8,10,13,16(33),17,19(34),20,22,25,27,29,31-pentadecaene has a molecular weight of 589.52 g/mol, XLogP of 8.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 26,27,28,29,31-pentadeuterio-15-(2-phenylphenyl)-5-oxa-1,24-diaza-15-boranonacyclo[17.13.2.02,14.04,12.06,11.016,33.023,34.024,32.025,30]tetratriaconta-2,4(12),6,8,10,13,16(33),17,19(34),20,22,25,27,29,31-pentadecaene is sourced from PubChem (CID 170524560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).