15-[bis[4-(2-phenylpropan-2-yl)phenyl]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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene

C61H47BN2 — CID 163480212

IUPAC15-[bis[4-(2-phenylpropan-2-yl)phenyl]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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
SMILESCC(C)(c1ccccc1)c1ccc(C(c2ccc(C(C)(C)c3ccccc3)cc2)c2ccc3c4c2-n2c5ccccc5c5cccc(c52)B4c2cccc4c5ccccc5n-3c24)cc1
InChIInChI=1S/C61H47BN2/c1-60(2,41-17-7-5-8-18-41)43-33-29-39(30-34-43)55(40-31-35-44(36-32-40)61(3,4)42-19-9-6-10-20-42)49-37-38-54-56-59(49)64-53-28-14-12-22-46(53)48-24-16-26-51(58(48)64)62(56)50-25-15-23-47-45-21-11-13-27-52(45)63(54)57(47)50/h5-38,55H,1-4H3
InChIKeyCDXGOZOOBPXMOM-UHFFFAOYSA-N
MW818.87 g/mol
LogP12.86
Rot. Bonds7

About 15-[bis[4-(2-phenylpropan-2-yl)phenyl]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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene

15-[bis[4-(2-phenylpropan-2-yl)phenyl]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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene (PubChem CID 163480212) has the molecular formula C61H47BN2 and a molecular weight of 818.87 g/mol. Its IUPAC name is 15-[bis[4-(2-phenylpropan-2-yl)phenyl]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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene.

Molecular Properties

Compound Name15-[bis[4-(2-phenylpropan-2-yl)phenyl]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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
PubChem CID163480212
Molecular FormulaC61H47BN2
Molecular Weight818.87 g/mol
Exact Mass818.38
IUPAC Name15-[bis[4-(2-phenylpropan-2-yl)phenyl]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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
SMILESCC(C)(c1ccccc1)c1ccc(C(c2ccc(C(C)(C)c3ccccc3)cc2)c2ccc3c4c2-n2c5ccccc5c5cccc(c52)B4c2cccc4c5ccccc5n-3c24)cc1
InChIInChI=1S/C61H47BN2/c1-60(2,41-17-7-5-8-18-41)43-33-29-39(30-34-43)55(40-31-35-44(36-32-40)61(3,4)42-19-9-6-10-20-42)49-37-38-54-56-59(49)64-53-28-14-12-22-46(53)48-24-16-26-51(58(48)64)62(56)50-25-15-23-47-45-21-11-13-27-52(45)63(54)57(47)50/h5-38,55H,1-4H3
InChIKeyCDXGOZOOBPXMOM-UHFFFAOYSA-N
XLogP12.86
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.87
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 15-[bis[4-(2-phenylpropan-2-yl)phenyl]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(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

38-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-3,27-diaza-15-boratetradecacyclo[34.10.2.12,15.13,10.116,20.04,9.021,26.029,47.030,35.040,48.041,46.014,51.027,49.028,50]henpentaconta-1(47),2(50),4,6,8,10,12,14(51),16(49),17,19,21,23,25,28,30,32,34,36,38,40(48),41,43,45-tetracosaene
CID 174095617
18,21-diphenyl-1,6-diaza-18,21-diboranonacyclo[20.10.1.16,13.02,20.05,19.07,12.026,33.027,32.017,34]tetratriaconta-2(20),3,5(19),7,9,11,13,15,17(34),22(33),23,25,27,29,31-pentadecaene
CID 162376847
26-phenyl-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(31),15,17(32),18,20,22,25(30),26,28-pentadecaene
CID 177271722
22-methyl-2-aza-14-boraheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene
CID 148878534
14,32-ditert-butyl-10,36-diphenyl-10,20,26,36-tetraza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.011,16.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),11(16),12,14,18,21(45),22,24,27,29(37),30(35),31,33,38,40,42,44(46)-henicosaene
CID 168799433
18,40-ditert-butyl-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4,6,8,10,12,14(48),16(21),17,19,23,26,28,30,32,34,36(46),38(43),39,41-henicosaene
CID 176851754
22,28,36,42-tetratert-butyl-19,25,39,45-tetraza-1,7,32-triboraheptadecacyclo[38.16.1.12,6.17,20.18,12.145,52.03,39.04,32.05,25.013,18.026,31.033,38.044,57.046,51.019,60.024,59.056,58]henhexaconta-2,4,6(61),8(60),9,11,13,15,17,20(59),21,23,26(31),27,29,33(38),34,36,40,42,44(57),46,48,50,52,54,56(58)-heptacosaene
CID 169037765
17-tert-butyl-20,21-dimethyl-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),15,17,19(28),23,25-dodecaene
CID 166014697
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
17-tert-butyl-20,20,21,21-tetrafluoro-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),15,17,19(28),23,25-dodecaene
CID 166015360
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
25-phenyl-2,21,25-triaza-14-boraundecacyclo[19.16.2.12,9.03,8.014,38.015,20.022,34.024,32.026,31.035,39.013,40]tetraconta-1(38),3,5,7,9,11,13(40),15,17,19,22(34),23,26,28,30,32,35(39),36-octadecaene
CID 177271863

Frequently Asked Questions

What is the IUPAC name of 15-[bis[4-(2-phenylpropan-2-yl)phenyl]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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?
The IUPAC name of 15-[bis[4-(2-phenylpropan-2-yl)phenyl]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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene (CID 163480212) is 15-[bis[4-(2-phenylpropan-2-yl)phenyl]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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene.
What is the SMILES notation for 15-[bis[4-(2-phenylpropan-2-yl)phenyl]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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?
The canonical SMILES for 15-[bis[4-(2-phenylpropan-2-yl)phenyl]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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene is CC(C)(c1ccccc1)c1ccc(C(c2ccc(C(C)(C)c3ccccc3)cc2)c2ccc3c4c2-n2c5ccccc5c5cccc(c52)B4c2cccc4c5ccccc5n-3c24)cc1.
What is the InChIKey of 15-[bis[4-(2-phenylpropan-2-yl)phenyl]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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?
The InChIKey is CDXGOZOOBPXMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H47BN2/c1-60(2,41-17-7-5-8-18-41)43-33-29-39(30-34-43)55(40-31-35-44(36-32-40)61(3,4)42-19-9-6-10-20-42)49-37-38-54-56-59(49)64-53-28-14-12-22-46(53)48-24-16-26-51(58(48)64)62(56)50-25-15-23-47-45-21-11-13-27-52(45)63(54)57(47)50/h5-38,55H,1-4H3.
What are the key properties of 15-[bis[4-(2-phenylpropan-2-yl)phenyl]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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?
15-[bis[4-(2-phenylpropan-2-yl)phenyl]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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene has a molecular weight of 818.87 g/mol, XLogP of 12.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[bis[4-(2-phenylpropan-2-yl)phenyl]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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene is sourced from PubChem (CID 163480212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).