20-N,20-N,30-N,30-N-tetraphenyl-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene-20,30-diamine

C66H40B2N4O2 — CID 153134637

IUPAC20-N,20-N,30-N,30-N-tetraphenyl-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene-20,30-diamine
SMILESc1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5ccccc5c5cccc(c52)B4c2cc4c(cc2O3)Oc2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2cccc4c5ccccc5n-3c24)cc1
InChIInChI=1S/C66H40B2N4O2/c1-5-19-41(20-6-1)69(42-21-7-2-8-22-42)45-35-57-63-61(37-45)73-59-40-60-54(39-53(59)67(63)51-31-17-29-49-47-27-13-15-33-55(47)71(57)65(49)51)68-52-32-18-30-50-48-28-14-16-34-56(48)72(66(50)52)58-36-46(38-62(74-60)64(58)68)70(43-23-9-3-10-24-43)44-25-11-4-12-26-44/h1-40H
InChIKeyVXKSEMFYNQDSON-UHFFFAOYSA-N
MW942.70 g/mol
LogP12.69
Rot. Bonds6

About 20-N,20-N,30-N,30-N-tetraphenyl-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene-20,30-diamine

20-N,20-N,30-N,30-N-tetraphenyl-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene-20,30-diamine (PubChem CID 153134637) has the molecular formula C66H40B2N4O2 and a molecular weight of 942.70 g/mol. Its IUPAC name is 20-N,20-N,30-N,30-N-tetraphenyl-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene-20,30-diamine.

Molecular Properties

Compound Name20-N,20-N,30-N,30-N-tetraphenyl-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene-20,30-diamine
PubChem CID153134637
Molecular FormulaC66H40B2N4O2
Molecular Weight942.70 g/mol
Exact Mass942.33
IUPAC Name20-N,20-N,30-N,30-N-tetraphenyl-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene-20,30-diamine
SMILESc1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5ccccc5c5cccc(c52)B4c2cc4c(cc2O3)Oc2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2cccc4c5ccccc5n-3c24)cc1
InChIInChI=1S/C66H40B2N4O2/c1-5-19-41(20-6-1)69(42-21-7-2-8-22-42)45-35-57-63-61(37-45)73-59-40-60-54(39-53(59)67(63)51-31-17-29-49-47-27-13-15-33-55(47)71(57)65(49)51)68-52-32-18-30-50-48-28-14-16-34-56(48)72(66(50)52)58-36-46(38-62(74-60)64(58)68)70(43-23-9-3-10-24-43)44-25-11-4-12-26-44/h1-40H
InChIKeyVXKSEMFYNQDSON-UHFFFAOYSA-N
XLogP12.69
TPSA34.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.70
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 20-N,20-N,30-N,30-N-tetraphenyl-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene-20,30-diamine with MolForge

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Related Compounds

23-N,23-N,37-N,37-N-tetraphenyl-26,34-dioxa-30-thia-20,40-diaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene-23,37-diamine
CID 156621746
30-chloro-20-N,20-N,40-N,40-N,23,37-hexakis-phenyl-27,33,43-trioxa-17,23,37-triaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene-20,40-diamine
CID 162714351
18,32-di(carbazol-9-yl)-15,25,35-triphenyl-21,29-dioxa-15,25,35-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16(43),17,19,22,27,30,32,34(42),36,38,40-octadecaene;18-N,18-N,32-N,32-N,15,25,35-heptakis-phenyl-21,29-dioxa-15,25,35-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16(43),17,19,22,27,30,32,34(42),36,38,40-octadecaene-18,32-diamine;23-N,23-N,37-N,37-N,30-pentakis-phenyl-26,34-dioxa-20,30,40-triaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene-23,37-diamine;30-phenyl-26,34-dioxa-20,30,40-triaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene
CID 159638078
N,N-diphenyl-34,40-dioxa-12,30-diaza-1,5-diboratridecacyclo[33.11.1.119,23.02,33.04,31.05,21.06,11.012,20.013,18.022,30.024,29.039,47.041,46]octatetraconta-2(33),3,6,8,10,13,15,17,19(48),20,22,24,26,28,31,35,37,39(47),41,43,45-henicosaen-37-amine
CID 174000294
15-carbazol-9-yl-N,N,28-triphenyl-12,18,22,36-tetraoxa-28-aza-1,5-diboradecacyclo[21.11.1.15,13.17,33.02,21.04,19.06,11.027,35.029,34.017,37]heptatriaconta-2,4(19),6,8,10,13(37),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine
CID 161253766
N,N,36-triphenyl-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(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaen-17-amine
CID 170519866
30-chloro-20-N,20-N,40-N,40-N,23,27,33,37-octakis-phenyl-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,40-diamine
CID 162713902
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
16,29,29-trimethyl-N,N-diphenyl-19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaen-26-amine
CID 147957388
20,30-di(carbazol-9-yl)-23,27-diphenyl-17,23,27,33-tetraza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene;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;N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 159272798
N,N-diphenyl-3,25-dioxa-19-aza-32-boranonacyclo[17.13.1.120,24.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),4,6,8,11,13,15,17,20(34),21,23,26,28,30-pentadecaen-22-amine
CID 170519869
N,N,11,27-tetraphenyl-1,11,27-triaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine
CID 177260327

Frequently Asked Questions

What is the IUPAC name of 20-N,20-N,30-N,30-N-tetraphenyl-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene-20,30-diamine?
The IUPAC name of 20-N,20-N,30-N,30-N-tetraphenyl-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene-20,30-diamine (CID 153134637) is 20-N,20-N,30-N,30-N-tetraphenyl-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene-20,30-diamine.
What is the SMILES notation for 20-N,20-N,30-N,30-N-tetraphenyl-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene-20,30-diamine?
The canonical SMILES for 20-N,20-N,30-N,30-N-tetraphenyl-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene-20,30-diamine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5ccccc5c5cccc(c52)B4c2cc4c(cc2O3)Oc2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2cccc4c5ccccc5n-3c24)cc1.
What is the InChIKey of 20-N,20-N,30-N,30-N-tetraphenyl-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene-20,30-diamine?
The InChIKey is VXKSEMFYNQDSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40B2N4O2/c1-5-19-41(20-6-1)69(42-21-7-2-8-22-42)45-35-57-63-61(37-45)73-59-40-60-54(39-53(59)67(63)51-31-17-29-49-47-27-13-15-33-55(47)71(57)65(49)51)68-52-32-18-30-50-48-28-14-16-34-56(48)72(66(50)52)58-36-46(38-62(74-60)64(58)68)70(43-23-9-3-10-24-43)44-25-11-4-12-26-44/h1-40H.
What are the key properties of 20-N,20-N,30-N,30-N-tetraphenyl-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene-20,30-diamine?
20-N,20-N,30-N,30-N-tetraphenyl-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene-20,30-diamine has a molecular weight of 942.70 g/mol, XLogP of 12.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 20-N,20-N,30-N,30-N-tetraphenyl-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene-20,30-diamine is sourced from PubChem (CID 153134637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).