31-phenyl-11-oxa-35-thia-2,31-diaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene

C42H23BN2OS — CID 170519941

IUPAC31-phenyl-11-oxa-35-thia-2,31-diaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene
SMILESc1ccc(-n2c3ccccc3c3cc4c(cc32)Sc2cccc3c2B4c2cc4c5ccccc5oc4c4c5ccccc5n-3c24)cc1
InChIInChI=1S/C42H23BN2OS/c1-2-11-24(12-3-1)44-32-16-7-4-13-25(32)28-21-30-38(23-35(28)44)47-37-20-10-18-34-40(37)43(30)31-22-29-26-14-6-9-19-36(26)46-42(29)39-27-15-5-8-17-33(27)45(34)41(31)39/h1-23H
InChIKeyRPRMYKQHSIFUGA-UHFFFAOYSA-N
MW614.54 g/mol
LogP9.07
Rot. Bonds1

About 31-phenyl-11-oxa-35-thia-2,31-diaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene

31-phenyl-11-oxa-35-thia-2,31-diaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene (PubChem CID 170519941) has the molecular formula C42H23BN2OS and a molecular weight of 614.54 g/mol. Its IUPAC name is 31-phenyl-11-oxa-35-thia-2,31-diaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene.

Molecular Properties

Compound Name31-phenyl-11-oxa-35-thia-2,31-diaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene
PubChem CID170519941
Molecular FormulaC42H23BN2OS
Molecular Weight614.54 g/mol
Exact Mass614.16
IUPAC Name31-phenyl-11-oxa-35-thia-2,31-diaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene
SMILESc1ccc(-n2c3ccccc3c3cc4c(cc32)Sc2cccc3c2B4c2cc4c5ccccc5oc4c4c5ccccc5n-3c24)cc1
InChIInChI=1S/C42H23BN2OS/c1-2-11-24(12-3-1)44-32-16-7-4-13-25(32)28-21-30-38(23-35(28)44)47-37-20-10-18-34-40(37)43(30)31-22-29-26-14-6-9-19-36(26)46-42(29)39-27-15-5-8-17-33(27)45(34)41(31)39/h1-23H
InChIKeyRPRMYKQHSIFUGA-UHFFFAOYSA-N
XLogP9.07
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.54
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 31-phenyl-11-oxa-35-thia-2,31-diaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene with MolForge

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Related Compounds

11,35-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,13.126,33.04,12.05,10.014,19.021,45.027,32.034,42.036,41.020,47.044,46]heptatetraconta-2,4(12),5,7,9,13(47),14,16,18,21(45),22,24,27,29,31,33(46),34(42),36,38,40,43-henicosaene
CID 170519844
23,37-di(carbazol-9-yl)-30-phenyl-26,34-dithia-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 156621739
21,43-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.015,20.039,59.041,53.042,50.044,49.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),15,17,19,25(61),26,28,31,35,37,39(59),41(53),42(50),44,46,48,51,54,56,58(60)-heptacosaene
CID 162485416
23,37-di(carbazol-9-yl)-30-oxa-26,34-dithia-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;30-oxa-26,34-dithia-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-N,23-N,37-N,37-N-tetraphenyl-30-oxa-26,34-dithia-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 160703775
11,35-dioxa-2,26-diaza-1-boratridecacyclo[23.19.1.12,9.126,33.03,8.010,18.012,17.021,45.027,32.034,42.036,41.020,47.044,46]heptatetraconta-3,5,7,9,12,14,16,18,20(47),21(45),22,24,27,29,31,33(46),34(42),36,38,40,43-henicosaene
CID 156896381
6,11-di(carbazol-9-yl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene
CID 174034916
5-(4-carbazol-9-ylphenyl)-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazole
CID 134252605
15,49-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.016,21.039,59.041,53.042,50.043,48.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),16,18,20,25(61),26,28,31,35,37,39(59),41(53),42(50),43,45,47,51,54,56,58(60)-heptacosaene
CID 162485458
11-carbazol-9-yl-5,17-bis(2-phenyldibenzofuran-4-yl)-14-(4-phenylphenyl)-8-thia-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 174089656
5-(9-phenylcarbazol-2-yl)-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazole
CID 126656557
15,19-diphenyl-4-oxa-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene
CID 126679130
26,36-di(carbazol-9-yl)-29,33-diphenyl-13-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),7,9,11,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene
CID 168813409

Frequently Asked Questions

What is the IUPAC name of 31-phenyl-11-oxa-35-thia-2,31-diaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene?
The IUPAC name of 31-phenyl-11-oxa-35-thia-2,31-diaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene (CID 170519941) is 31-phenyl-11-oxa-35-thia-2,31-diaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene.
What is the SMILES notation for 31-phenyl-11-oxa-35-thia-2,31-diaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene?
The canonical SMILES for 31-phenyl-11-oxa-35-thia-2,31-diaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene is c1ccc(-n2c3ccccc3c3cc4c(cc32)Sc2cccc3c2B4c2cc4c5ccccc5oc4c4c5ccccc5n-3c24)cc1.
What is the InChIKey of 31-phenyl-11-oxa-35-thia-2,31-diaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene?
The InChIKey is RPRMYKQHSIFUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23BN2OS/c1-2-11-24(12-3-1)44-32-16-7-4-13-25(32)28-21-30-38(23-35(28)44)47-37-20-10-18-34-40(37)43(30)31-22-29-26-14-6-9-19-36(26)46-42(29)39-27-15-5-8-17-33(27)45(34)41(31)39/h1-23H.
What are the key properties of 31-phenyl-11-oxa-35-thia-2,31-diaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene?
31-phenyl-11-oxa-35-thia-2,31-diaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene has a molecular weight of 614.54 g/mol, XLogP of 9.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 31-phenyl-11-oxa-35-thia-2,31-diaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene is sourced from PubChem (CID 170519941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).