23-(2,25-diphenyl-16-oxa-2,25-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10(15),11,13,17,19,21,23,26-dodecaen-12-yl)-2-phenyl-16,25-dioxa-2-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(27),3,5,7,10,12,14,17(28),18(26),19(24),20,22-dodecaene

C66H39B2N3O3 — CID 174004909

IUPAC23-(2,25-diphenyl-16-oxa-2,25-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10(15),11,13,17,19,21,23,26-dodecaen-12-yl)-2-phenyl-16,25-dioxa-2-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(27),3,5,7,10,12,14,17(28),18(26),19(24),20,22-dodecaene
SMILESc1ccc(N2c3ccccc3B3c4ccccc4Oc4c3c2cc2oc3c(-c5ccc6c(c5)B5c7ccccc7N(c7ccccc7)c7cc8c(c(c75)O6)c5ccccc5n8-c5ccccc5)cccc3c42)cc1
InChIInChI=1S/C66H39B2N3O3/c1-4-19-41(20-5-1)69-51-31-14-10-25-45(51)60-54(69)38-55-62-65(60)73-58-36-35-40(37-50(58)68(62)48-29-12-16-33-53(48)70(55)42-21-6-2-7-22-42)44-26-18-27-46-61-59(74-64(44)46)39-56-63-66(61)72-57-34-17-13-30-49(57)67(63)47-28-11-15-32-52(47)71(56)43-23-8-3-9-24-43/h1-39H
InChIKeyGDWYRAAAQHNHOW-UHFFFAOYSA-N
MW943.68 g/mol
LogP13.16
Rot. Bonds4

About 23-(2,25-diphenyl-16-oxa-2,25-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10(15),11,13,17,19,21,23,26-dodecaen-12-yl)-2-phenyl-16,25-dioxa-2-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(27),3,5,7,10,12,14,17(28),18(26),19(24),20,22-dodecaene

23-(2,25-diphenyl-16-oxa-2,25-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10(15),11,13,17,19,21,23,26-dodecaen-12-yl)-2-phenyl-16,25-dioxa-2-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(27),3,5,7,10,12,14,17(28),18(26),19(24),20,22-dodecaene (PubChem CID 174004909) has the molecular formula C66H39B2N3O3 and a molecular weight of 943.68 g/mol. Its IUPAC name is 23-(2,25-diphenyl-16-oxa-2,25-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10(15),11,13,17,19,21,23,26-dodecaen-12-yl)-2-phenyl-16,25-dioxa-2-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(27),3,5,7,10,12,14,17(28),18(26),19(24),20,22-dodecaene.

Molecular Properties

Compound Name23-(2,25-diphenyl-16-oxa-2,25-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10(15),11,13,17,19,21,23,26-dodecaen-12-yl)-2-phenyl-16,25-dioxa-2-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(27),3,5,7,10,12,14,17(28),18(26),19(24),20,22-dodecaene
PubChem CID174004909
Molecular FormulaC66H39B2N3O3
Molecular Weight943.68 g/mol
Exact Mass943.32
IUPAC Name23-(2,25-diphenyl-16-oxa-2,25-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10(15),11,13,17,19,21,23,26-dodecaen-12-yl)-2-phenyl-16,25-dioxa-2-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(27),3,5,7,10,12,14,17(28),18(26),19(24),20,22-dodecaene
SMILESc1ccc(N2c3ccccc3B3c4ccccc4Oc4c3c2cc2oc3c(-c5ccc6c(c5)B5c7ccccc7N(c7ccccc7)c7cc8c(c(c75)O6)c5ccccc5n8-c5ccccc5)cccc3c42)cc1
InChIInChI=1S/C66H39B2N3O3/c1-4-19-41(20-5-1)69-51-31-14-10-25-45(51)60-54(69)38-55-62-65(60)73-58-36-35-40(37-50(58)68(62)48-29-12-16-33-53(48)70(55)42-21-6-2-7-22-42)44-26-18-27-46-61-59(74-64(44)46)39-56-63-66(61)72-57-34-17-13-30-49(57)67(63)47-28-11-15-32-52(47)71(56)43-23-8-3-9-24-43/h1-39H
InChIKeyGDWYRAAAQHNHOW-UHFFFAOYSA-N
XLogP13.16
TPSA43.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.68
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 23-(2,25-diphenyl-16-oxa-2,25-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10(15),11,13,17,19,21,23,26-dodecaen-12-yl)-2-phenyl-16,25-dioxa-2-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(27),3,5,7,10,12,14,17(28),18(26),19(24),20,22-dodecaene with MolForge

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Related Compounds

21,25,29,38,42-pentakis-phenyl-12-oxa-21,25,29,38,42-pentaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32,34,36,39,41(49),43,45,47-henicosaene
CID 164760117
2,16-dioxa-25-thia-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(27),3,5,7,10,12,14,17(28),18(26),19,21,23-dodecaene;2,25-diphenyl-16-oxa-2,25-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10,12,14,17,19,21,23,26-dodecaene;2-phenyl-16,25-dioxa-2-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(27),3,5,7,10,12,14,17(28),18(26),19,21,23-dodecaene;25-phenyl-2,16-dioxa-25-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10,12,14,17,19,21,23,26-dodecaene;2-phenyl-16-oxa-25-thia-2-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(27),3,5,7,10,12,14,17(28),18(26),19,21,23-dodecaene;2,16,25-trioxa-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10,12,14,17,19,21,23,26-dodecaene
CID 165081857
29-[2,6-bis(4-tert-butylphenyl)phenyl]-25,42-diphenyl-12,33-dioxa-21-thia-25,29,42-triaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene;25-[2,6-bis(4-tert-butylphenyl)phenyl]-33,42-diphenyl-29-(2-phenylphenyl)-12-oxa-21-thia-25,29,33,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30(49),31,34,36,38,40,43,45,47-henicosaene;29-[2,6-bis(3-phenylphenyl)phenyl]-21,42-diphenyl-12,25,33-trioxa-21,29,42-triaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene;25-(2,6-diphenylphenyl)-21,33-diphenyl-29-(2-phenylphenyl)-12,42-dioxa-21,25,29,33-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30(49),31,34,36,38,40,43,45,47-henicosaene
CID 164998528
11-dibenzofuran-4-yl-8,14-diphenyl-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-nonaene
CID 168727770
21,38-diphenyl-12,25,29,42-tetraoxa-21,38-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,15,17,19,22,24(50),26,30,32,34,36,39,41(49),43,45,47-henicosaene
CID 164759990
11-carbazol-9-yl-5,17-di(dibenzofuran-4-yl)-14-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 174089628
25-[2,6-bis(4-tert-butylphenyl)phenyl]-33,42-diphenyl-29-(2-phenylphenyl)-12-oxa-21-thia-25,29,33,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30(49),31,34,36,38,40,43,45,47-henicosaene
CID 164801800
21,29,35,43-tetraphenyl-4,25,39,60-tetraoxa-21,29,35,43-tetraza-1,11,53-triboraheptadecacyclo[32.28.1.13,11.138,53.02,28.05,10.012,24.014,22.015,20.030,63.036,62.040,52.042,50.044,49.054,59.026,65.061,64]pentahexaconta-2,5,7,9,12,14(22),15,17,19,23,26(65),27,30(63),31,33,36,38(64),40,42(50),44,46,48,51,54,56,58,61-heptacosaene
CID 169037973
24-(2,6-diphenylphenyl)-N,N,12,18,35-pentakis-phenyl-22,26-dioxa-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.025,33.027,32.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23,25(33),27,29,31,34(42),36,38,40-octadecaen-15-amine;24-(2,6-diphenylphenyl)-N,N,12,35-tetraphenyl-22,26-dioxa-18-thia-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.025,33.027,32.034,42.036,41.017,43]tritetraconta-2,4(19),6,8,10,13(43),14,16,20,23,25(33),27,29,31,34(42),36,38,40-octadecaen-15-amine;24-(2,6-diphenylphenyl)-N,N,12,35-tetraphenyl-18,22,26-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.025,33.027,32.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23,25(33),27,29,31,34(42),36,38,40-octadecaen-15-amine;23-(2,6-diphenylphenyl)-12,38,42-triphenyl-21,25,29-trioxa-12,38,42-triaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32,34,36,39,41(49),43,45,47-henicosaene
CID 165070307
4-carbazol-9-yl-8-(4-carbazol-9-ylphenyl)-11-cyclohexyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-cyclohexyl-4-dibenzofuran-4-yl-8-(4-dibenzofuran-4-ylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;11-cyclohexyl-8-(4-dibenzofuran-4-ylphenyl)-4,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 157273021
14-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-3-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 169038257
4,14-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 123449236

Frequently Asked Questions

What is the IUPAC name of 23-(2,25-diphenyl-16-oxa-2,25-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10(15),11,13,17,19,21,23,26-dodecaen-12-yl)-2-phenyl-16,25-dioxa-2-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(27),3,5,7,10,12,14,17(28),18(26),19(24),20,22-dodecaene?
The IUPAC name of 23-(2,25-diphenyl-16-oxa-2,25-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10(15),11,13,17,19,21,23,26-dodecaen-12-yl)-2-phenyl-16,25-dioxa-2-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(27),3,5,7,10,12,14,17(28),18(26),19(24),20,22-dodecaene (CID 174004909) is 23-(2,25-diphenyl-16-oxa-2,25-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10(15),11,13,17,19,21,23,26-dodecaen-12-yl)-2-phenyl-16,25-dioxa-2-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(27),3,5,7,10,12,14,17(28),18(26),19(24),20,22-dodecaene.
What is the SMILES notation for 23-(2,25-diphenyl-16-oxa-2,25-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10(15),11,13,17,19,21,23,26-dodecaen-12-yl)-2-phenyl-16,25-dioxa-2-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(27),3,5,7,10,12,14,17(28),18(26),19(24),20,22-dodecaene?
The canonical SMILES for 23-(2,25-diphenyl-16-oxa-2,25-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10(15),11,13,17,19,21,23,26-dodecaen-12-yl)-2-phenyl-16,25-dioxa-2-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(27),3,5,7,10,12,14,17(28),18(26),19(24),20,22-dodecaene is c1ccc(N2c3ccccc3B3c4ccccc4Oc4c3c2cc2oc3c(-c5ccc6c(c5)B5c7ccccc7N(c7ccccc7)c7cc8c(c(c75)O6)c5ccccc5n8-c5ccccc5)cccc3c42)cc1.
What is the InChIKey of 23-(2,25-diphenyl-16-oxa-2,25-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10(15),11,13,17,19,21,23,26-dodecaen-12-yl)-2-phenyl-16,25-dioxa-2-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(27),3,5,7,10,12,14,17(28),18(26),19(24),20,22-dodecaene?
The InChIKey is GDWYRAAAQHNHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H39B2N3O3/c1-4-19-41(20-5-1)69-51-31-14-10-25-45(51)60-54(69)38-55-62-65(60)73-58-36-35-40(37-50(58)68(62)48-29-12-16-33-53(48)70(55)42-21-6-2-7-22-42)44-26-18-27-46-61-59(74-64(44)46)39-56-63-66(61)72-57-34-17-13-30-49(57)67(63)47-28-11-15-32-52(47)71(56)43-23-8-3-9-24-43/h1-39H.
What are the key properties of 23-(2,25-diphenyl-16-oxa-2,25-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10(15),11,13,17,19,21,23,26-dodecaen-12-yl)-2-phenyl-16,25-dioxa-2-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(27),3,5,7,10,12,14,17(28),18(26),19(24),20,22-dodecaene?
23-(2,25-diphenyl-16-oxa-2,25-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10(15),11,13,17,19,21,23,26-dodecaen-12-yl)-2-phenyl-16,25-dioxa-2-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(27),3,5,7,10,12,14,17(28),18(26),19(24),20,22-dodecaene has a molecular weight of 943.68 g/mol, XLogP of 13.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 23-(2,25-diphenyl-16-oxa-2,25-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10(15),11,13,17,19,21,23,26-dodecaen-12-yl)-2-phenyl-16,25-dioxa-2-aza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(27),3,5,7,10,12,14,17(28),18(26),19(24),20,22-dodecaene is sourced from PubChem (CID 174004909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).