25-phenyl-35-oxa-2,25-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,26(38),27,29,31,33,36,39-octadecaene;26-phenyl-36-oxa-2,26-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,30,32,34,37-octadecaene;34-phenyl-37-oxa-2,34-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene;35-phenyl-38-oxa-2,35-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(37),26,28(36),29,31,33,39-octadecaene

C168H100B4N8O4 — CID 160862089

IUPAC25-phenyl-35-oxa-2,25-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,26(38),27,29,31,33,36,39-octadecaene;26-phenyl-36-oxa-2,26-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,30,32,34,37-octadecaene;34-phenyl-37-oxa-2,34-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene;35-phenyl-38-oxa-2,35-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(37),26,28(36),29,31,33,39-octadecaene
SMILESc1ccc(-n2c3cc4c(cc3c3c5c(ccc32)-c2ccccc2B2c3ccccc3-c3ccccc3N25)oc2ccccc24)cc1.c1ccc(-n2c3cc4c(cc3c3cc5oc6ccccc6c5cc32)N2B(c3ccccc3-c3ccccc32)c2ccccc2-4)cc1.c1ccc(-n2c3ccccc3c3ccc4c(oc5ccc6c(c54)-c4ccccc4B4c5ccccc5-c5ccccc5N46)c32)cc1.c1ccc(-n2c3ccccc3c3ccc4c5cc6c(cc5oc4c32)N2B(c3ccccc3-c3ccccc32)c2ccccc2-6)cc1
InChIInChI=1S/4C42H25BN2O/c1-2-12-26(13-3-1)44-35-20-10-6-16-29(35)30-22-23-32-40-38(46-42(32)41(30)44)25-24-37-39(40)31-17-5-9-19-34(31)43-33-18-8-4-14-27(33)28-15-7-11-21-36(28)45(37)43;1-2-12-26(13-3-1)44-37-20-10-6-17-30(37)31-22-23-32-34-24-33-28-15-5-9-19-36(28)43-35-18-8-4-14-27(35)29-16-7-11-21-38(29)45(43)39(33)25-40(34)46-42(32)41(31)44;1-2-12-26(13-3-1)44-38-22-31-28-15-5-9-19-36(28)43-35-18-8-4-14-27(35)29-16-6-10-20-37(29)45(43)40(31)23-32(38)33-25-42-34(24-39(33)44)30-17-7-11-21-41(30)46-42;1-2-12-26(13-3-1)44-37-23-22-31-28-15-5-9-19-35(28)43-34-18-8-4-14-27(34)29-16-6-10-20-36(29)45(43)42(31)41(37)33-25-40-32(24-38(33)44)30-17-7-11-21-39(30)46-40/h4*1-25H
InChIKeySKPUPSJGGDPDFR-UHFFFAOYSA-N
MW2337.95 g/mol
LogP38.35
Rot. Bonds4

About 25-phenyl-35-oxa-2,25-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,26(38),27,29,31,33,36,39-octadecaene;26-phenyl-36-oxa-2,26-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,30,32,34,37-octadecaene;34-phenyl-37-oxa-2,34-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene;35-phenyl-38-oxa-2,35-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(37),26,28(36),29,31,33,39-octadecaene

25-phenyl-35-oxa-2,25-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,26(38),27,29,31,33,36,39-octadecaene;26-phenyl-36-oxa-2,26-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,30,32,34,37-octadecaene;34-phenyl-37-oxa-2,34-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene;35-phenyl-38-oxa-2,35-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(37),26,28(36),29,31,33,39-octadecaene (PubChem CID 160862089) has the molecular formula C168H100B4N8O4 and a molecular weight of 2337.95 g/mol. Its IUPAC name is 25-phenyl-35-oxa-2,25-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,26(38),27,29,31,33,36,39-octadecaene;26-phenyl-36-oxa-2,26-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,30,32,34,37-octadecaene;34-phenyl-37-oxa-2,34-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene;35-phenyl-38-oxa-2,35-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(37),26,28(36),29,31,33,39-octadecaene.

Molecular Properties

Compound Name25-phenyl-35-oxa-2,25-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,26(38),27,29,31,33,36,39-octadecaene;26-phenyl-36-oxa-2,26-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,30,32,34,37-octadecaene;34-phenyl-37-oxa-2,34-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene;35-phenyl-38-oxa-2,35-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(37),26,28(36),29,31,33,39-octadecaene
PubChem CID160862089
Molecular FormulaC168H100B4N8O4
Molecular Weight2337.95 g/mol
Exact Mass2336.82
IUPAC Name25-phenyl-35-oxa-2,25-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,26(38),27,29,31,33,36,39-octadecaene;26-phenyl-36-oxa-2,26-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,30,32,34,37-octadecaene;34-phenyl-37-oxa-2,34-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene;35-phenyl-38-oxa-2,35-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(37),26,28(36),29,31,33,39-octadecaene
SMILESc1ccc(-n2c3cc4c(cc3c3c5c(ccc32)-c2ccccc2B2c3ccccc3-c3ccccc3N25)oc2ccccc24)cc1.c1ccc(-n2c3cc4c(cc3c3cc5oc6ccccc6c5cc32)N2B(c3ccccc3-c3ccccc32)c2ccccc2-4)cc1.c1ccc(-n2c3ccccc3c3ccc4c(oc5ccc6c(c54)-c4ccccc4B4c5ccccc5-c5ccccc5N46)c32)cc1.c1ccc(-n2c3ccccc3c3ccc4c5cc6c(cc5oc4c32)N2B(c3ccccc3-c3ccccc32)c2ccccc2-6)cc1
InChIInChI=1S/4C42H25BN2O/c1-2-12-26(13-3-1)44-35-20-10-6-16-29(35)30-22-23-32-40-38(46-42(32)41(30)44)25-24-37-39(40)31-17-5-9-19-34(31)43-33-18-8-4-14-27(33)28-15-7-11-21-36(28)45(37)43;1-2-12-26(13-3-1)44-37-20-10-6-17-30(37)31-22-23-32-34-24-33-28-15-5-9-19-36(28)43-35-18-8-4-14-27(35)29-16-7-11-21-38(29)45(43)39(33)25-40(34)46-42(32)41(31)44;1-2-12-26(13-3-1)44-38-22-31-28-15-5-9-19-36(28)43-35-18-8-4-14-27(35)29-16-6-10-20-37(29)45(43)40(31)23-32(38)33-25-42-34(24-39(33)44)30-17-7-11-21-41(30)46-42;1-2-12-26(13-3-1)44-37-23-22-31-28-15-5-9-19-35(28)43-34-18-8-4-14-27(34)29-16-6-10-20-36(29)45(43)42(31)41(37)33-25-40-32(24-38(33)44)30-17-7-11-21-39(30)46-40/h4*1-25H
InChIKeySKPUPSJGGDPDFR-UHFFFAOYSA-N
XLogP38.35
TPSA85.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002337.95
LogP ≤ 538.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 25-phenyl-35-oxa-2,25-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,26(38),27,29,31,33,36,39-octadecaene;26-phenyl-36-oxa-2,26-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,30,32,34,37-octadecaene;34-phenyl-37-oxa-2,34-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene;35-phenyl-38-oxa-2,35-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(37),26,28(36),29,31,33,39-octadecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-phenyl-1,12-diaza-21-boraoctacyclo[19.12.0.02,14.05,13.06,11.015,20.022,27.028,33]tritriaconta-2(14),3,5(13),6,8,10,15,17,19,22,24,26,28,30,32-pentadecaene
CID 140834972
24,34-diphenyl-15,24,34-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.025,37.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),25(37),26,28,30,32,35,39-octadecaene;27,37-diphenyl-15,27,37-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.026,34.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,28,30,32,34,39-octadecaene;28,38-diphenyl-15,28,38-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.027,35.029,34]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),25(37),26,29,31,33,35-octadecaene;29,39-diphenyl-15,29,39-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene
CID 157171565
4,15-diphenyl-25-oxa-4,15-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19,21,23,26-dodecaene;10,15-diphenyl-24-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.018,23]heptacosa-1(16),2(14),3(11),4,6,8,12,17(25),18,20,22,26-dodecaene;15,18-diphenyl-11-oxa-15,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene;15,25-diphenyl-4-oxa-15,25-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19,21,23,26-dodecaene
CID 158966699
2-dibenzofuran-2-yl-1-(9-dibenzofuran-2-ylcarbazol-4-yl)-9-phenylcarbazole;2-dibenzofuran-2-yl-1-(9-dibenzofuran-4-ylcarbazol-4-yl)-9-phenylcarbazole;2-dibenzofuran-2-yl-9-phenyl-1-[9-(9-phenylcarbazol-3-yl)carbazol-4-yl]carbazole
CID 160575658
4-oxa-1-aza-21-boraoctacyclo[19.12.0.02,14.03,11.05,10.015,20.022,27.028,33]tritriaconta-2(14),3(11),5,7,9,12,15,17,19,22,24,26,28,30,32-pentadecaene
CID 140834746
5-phenyl-12-[8-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)carbazol-9-yl]dibenzofuran-4-yl]indolo[3,2-c]carbazole
CID 123179485
34,37-diphenyl-15,34,37-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene
CID 140834984
12-naphthalen-1-yl-[1]benzofuro[3,2-a]carbazole;14-naphthalen-1-yl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;12-phenyl-[1]benzofuro[3,2-a]carbazole;bis(7-phenyl-[1]benzofuro[2,3-b]carbazole);5-phenyl-[1]benzofuro[3,2-c]carbazole;14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 158446941
12-phenyl-2-(14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[2,3-a]carbazole
CID 134223483
3-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole
CID 134223675
12-[4-(4-carbazol-9-ylphenyl)phenyl]-2-[4-[11-[4-(4-carbazol-9-ylphenyl)phenyl]-[1]benzofuro[3,2-b]carbazol-2-yl]phenyl]-9-phenyl-[1]benzofuro[2,3-a]carbazole
CID 167193369
12-dibenzofuran-4-yl-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 121369237

Frequently Asked Questions

What is the IUPAC name of 25-phenyl-35-oxa-2,25-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,26(38),27,29,31,33,36,39-octadecaene;26-phenyl-36-oxa-2,26-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,30,32,34,37-octadecaene;34-phenyl-37-oxa-2,34-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene;35-phenyl-38-oxa-2,35-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(37),26,28(36),29,31,33,39-octadecaene?
The IUPAC name of 25-phenyl-35-oxa-2,25-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,26(38),27,29,31,33,36,39-octadecaene;26-phenyl-36-oxa-2,26-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,30,32,34,37-octadecaene;34-phenyl-37-oxa-2,34-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene;35-phenyl-38-oxa-2,35-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(37),26,28(36),29,31,33,39-octadecaene (CID 160862089) is 25-phenyl-35-oxa-2,25-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,26(38),27,29,31,33,36,39-octadecaene;26-phenyl-36-oxa-2,26-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,30,32,34,37-octadecaene;34-phenyl-37-oxa-2,34-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene;35-phenyl-38-oxa-2,35-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(37),26,28(36),29,31,33,39-octadecaene.
What is the SMILES notation for 25-phenyl-35-oxa-2,25-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,26(38),27,29,31,33,36,39-octadecaene;26-phenyl-36-oxa-2,26-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,30,32,34,37-octadecaene;34-phenyl-37-oxa-2,34-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene;35-phenyl-38-oxa-2,35-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(37),26,28(36),29,31,33,39-octadecaene?
The canonical SMILES for 25-phenyl-35-oxa-2,25-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,26(38),27,29,31,33,36,39-octadecaene;26-phenyl-36-oxa-2,26-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,30,32,34,37-octadecaene;34-phenyl-37-oxa-2,34-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene;35-phenyl-38-oxa-2,35-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(37),26,28(36),29,31,33,39-octadecaene is c1ccc(-n2c3cc4c(cc3c3c5c(ccc32)-c2ccccc2B2c3ccccc3-c3ccccc3N25)oc2ccccc24)cc1.c1ccc(-n2c3cc4c(cc3c3cc5oc6ccccc6c5cc32)N2B(c3ccccc3-c3ccccc32)c2ccccc2-4)cc1.c1ccc(-n2c3ccccc3c3ccc4c(oc5ccc6c(c54)-c4ccccc4B4c5ccccc5-c5ccccc5N46)c32)cc1.c1ccc(-n2c3ccccc3c3ccc4c5cc6c(cc5oc4c32)N2B(c3ccccc3-c3ccccc32)c2ccccc2-6)cc1.
What is the InChIKey of 25-phenyl-35-oxa-2,25-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,26(38),27,29,31,33,36,39-octadecaene;26-phenyl-36-oxa-2,26-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,30,32,34,37-octadecaene;34-phenyl-37-oxa-2,34-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene;35-phenyl-38-oxa-2,35-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(37),26,28(36),29,31,33,39-octadecaene?
The InChIKey is SKPUPSJGGDPDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/4C42H25BN2O/c1-2-12-26(13-3-1)44-35-20-10-6-16-29(35)30-22-23-32-40-38(46-42(32)41(30)44)25-24-37-39(40)31-17-5-9-19-34(31)43-33-18-8-4-14-27(33)28-15-7-11-21-36(28)45(37)43;1-2-12-26(13-3-1)44-37-20-10-6-17-30(37)31-22-23-32-34-24-33-28-15-5-9-19-36(28)43-35-18-8-4-14-27(35)29-16-7-11-21-38(29)45(43)39(33)25-40(34)46-42(32)41(31)44;1-2-12-26(13-3-1)44-38-22-31-28-15-5-9-19-36(28)43-35-18-8-4-14-27(35)29-16-6-10-20-37(29)45(43)40(31)23-32(38)33-25-42-34(24-39(33)44)30-17-7-11-21-41(30)46-42;1-2-12-26(13-3-1)44-37-23-22-31-28-15-5-9-19-35(28)43-34-18-8-4-14-27(34)29-16-6-10-20-36(29)45(43)42(31)41(37)33-25-40-32(24-38(33)44)30-17-7-11-21-39(30)46-40/h4*1-25H.
What are the key properties of 25-phenyl-35-oxa-2,25-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,26(38),27,29,31,33,36,39-octadecaene;26-phenyl-36-oxa-2,26-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,30,32,34,37-octadecaene;34-phenyl-37-oxa-2,34-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene;35-phenyl-38-oxa-2,35-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(37),26,28(36),29,31,33,39-octadecaene?
25-phenyl-35-oxa-2,25-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,26(38),27,29,31,33,36,39-octadecaene;26-phenyl-36-oxa-2,26-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,30,32,34,37-octadecaene;34-phenyl-37-oxa-2,34-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene;35-phenyl-38-oxa-2,35-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(37),26,28(36),29,31,33,39-octadecaene has a molecular weight of 2337.95 g/mol, XLogP of 38.35, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 25-phenyl-35-oxa-2,25-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,26(38),27,29,31,33,36,39-octadecaene;26-phenyl-36-oxa-2,26-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.027,39.029,37.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),27(39),28,30,32,34,37-octadecaene;34-phenyl-37-oxa-2,34-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene;35-phenyl-38-oxa-2,35-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.028,36.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(37),26,28(36),29,31,33,39-octadecaene is sourced from PubChem (CID 160862089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).