21,36-dioxa-1-boradecacyclo[18.14.1.13,33.02,14.04,12.05,10.016,35.022,34.024,32.025,30]hexatriaconta-2,4(12),5,7,9,13,16(35),17,19,22(34),23,25,27,29,32-pentadecaene

C33H19BO2 — CID 164964577

IUPAC21,36-dioxa-1-boradecacyclo[18.14.1.13,33.02,14.04,12.05,10.016,35.022,34.024,32.025,30]hexatriaconta-2,4(12),5,7,9,13,16(35),17,19,22(34),23,25,27,29,32-pentadecaene
SMILESc1ccc2c(c1)Cc1c-2cc2c3c1Oc1c4c(cc5c1-c1ccccc1C5)Cc1cccc(c1B43)O2
InChIInChI=1S/C33H19BO2/c1-3-9-22-18(7-1)15-25-24(22)16-27-31-32(25)36-33-28-20(12-17-6-2-4-10-23(17)28)14-21-13-19-8-5-11-26(35-27)29(19)34(31)30(21)33/h1-11,14,16H,12-13,15H2
InChIKeyFXTJQJDLTOKMLV-UHFFFAOYSA-N
MW458.33 g/mol
LogP5.46
Rot. Bonds

About 21,36-dioxa-1-boradecacyclo[18.14.1.13,33.02,14.04,12.05,10.016,35.022,34.024,32.025,30]hexatriaconta-2,4(12),5,7,9,13,16(35),17,19,22(34),23,25,27,29,32-pentadecaene

21,36-dioxa-1-boradecacyclo[18.14.1.13,33.02,14.04,12.05,10.016,35.022,34.024,32.025,30]hexatriaconta-2,4(12),5,7,9,13,16(35),17,19,22(34),23,25,27,29,32-pentadecaene (PubChem CID 164964577) has the molecular formula C33H19BO2 and a molecular weight of 458.33 g/mol. Its IUPAC name is 21,36-dioxa-1-boradecacyclo[18.14.1.13,33.02,14.04,12.05,10.016,35.022,34.024,32.025,30]hexatriaconta-2,4(12),5,7,9,13,16(35),17,19,22(34),23,25,27,29,32-pentadecaene.

Molecular Properties

Compound Name21,36-dioxa-1-boradecacyclo[18.14.1.13,33.02,14.04,12.05,10.016,35.022,34.024,32.025,30]hexatriaconta-2,4(12),5,7,9,13,16(35),17,19,22(34),23,25,27,29,32-pentadecaene
PubChem CID164964577
Molecular FormulaC33H19BO2
Molecular Weight458.33 g/mol
Exact Mass458.15
IUPAC Name21,36-dioxa-1-boradecacyclo[18.14.1.13,33.02,14.04,12.05,10.016,35.022,34.024,32.025,30]hexatriaconta-2,4(12),5,7,9,13,16(35),17,19,22(34),23,25,27,29,32-pentadecaene
SMILESc1ccc2c(c1)Cc1c-2cc2c3c1Oc1c4c(cc5c1-c1ccccc1C5)Cc1cccc(c1B43)O2
InChIInChI=1S/C33H19BO2/c1-3-9-22-18(7-1)15-25-24(22)16-27-31-32(25)36-33-28-20(12-17-6-2-4-10-23(17)28)14-21-13-19-8-5-11-26(35-27)29(19)34(31)30(21)33/h1-11,14,16H,12-13,15H2
InChIKeyFXTJQJDLTOKMLV-UHFFFAOYSA-N
XLogP5.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.33
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 21,36-dioxa-1-boradecacyclo[18.14.1.13,33.02,14.04,12.05,10.016,35.022,34.024,32.025,30]hexatriaconta-2,4(12),5,7,9,13,16(35),17,19,22(34),23,25,27,29,32-pentadecaene with MolForge

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Related Compounds

20-methyl-12,18,28-trioxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene
CID 148593720
14-phenyl-5-[4-(14-phenyl-8-oxa-14-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-8-oxa-14-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 145400725
12,26,38,52-tetraoxa-19,45-diboratridecacyclo[35.15.1.111,19.02,35.03,8.09,28.013,18.020,25.029,34.039,44.045,53.046,51.027,54]tetrapentaconta-1,3,5,7,9,11(54),13,15,17,20,22,24,27,29,31,33,35,37(53),39,41,43,46,48,50-tetracosaene
CID 164748142
3-fluoro-5-[5-(5-fluoro-3-pyridinyl)-8,14-dioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]pyridine
CID 145373605
11-[3-(3,6-diphenyl-9H-fluoren-1-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-[4-(6,8-diphenyl-9H-fluoren-1-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-[3-(6,8-diphenyl-9H-fluoren-1-yl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 162130009
biphenylene;9H-xanthene
CID 69049558
bis(7,12-dihydroindeno[1,2-a]fluorene);bis(11,12-dihydroindeno[2,1-a]fluorene);bis(10,12-dihydroindeno[2,1-b]fluorene);ethane
CID 160769436
1-(9H-fluoren-1-yl)-9H-fluorene
CID 19077838
1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 102347214
ethene;9H-fluorene
CID 159544077
1-[2,3,4,5,6-pentakis(9H-fluoren-1-yl)phenyl]-9H-fluorene
CID 141308542
10-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carbonitrile
CID 170517065

Frequently Asked Questions

What is the IUPAC name of 21,36-dioxa-1-boradecacyclo[18.14.1.13,33.02,14.04,12.05,10.016,35.022,34.024,32.025,30]hexatriaconta-2,4(12),5,7,9,13,16(35),17,19,22(34),23,25,27,29,32-pentadecaene?
The IUPAC name of 21,36-dioxa-1-boradecacyclo[18.14.1.13,33.02,14.04,12.05,10.016,35.022,34.024,32.025,30]hexatriaconta-2,4(12),5,7,9,13,16(35),17,19,22(34),23,25,27,29,32-pentadecaene (CID 164964577) is 21,36-dioxa-1-boradecacyclo[18.14.1.13,33.02,14.04,12.05,10.016,35.022,34.024,32.025,30]hexatriaconta-2,4(12),5,7,9,13,16(35),17,19,22(34),23,25,27,29,32-pentadecaene.
What is the SMILES notation for 21,36-dioxa-1-boradecacyclo[18.14.1.13,33.02,14.04,12.05,10.016,35.022,34.024,32.025,30]hexatriaconta-2,4(12),5,7,9,13,16(35),17,19,22(34),23,25,27,29,32-pentadecaene?
The canonical SMILES for 21,36-dioxa-1-boradecacyclo[18.14.1.13,33.02,14.04,12.05,10.016,35.022,34.024,32.025,30]hexatriaconta-2,4(12),5,7,9,13,16(35),17,19,22(34),23,25,27,29,32-pentadecaene is c1ccc2c(c1)Cc1c-2cc2c3c1Oc1c4c(cc5c1-c1ccccc1C5)Cc1cccc(c1B43)O2.
What is the InChIKey of 21,36-dioxa-1-boradecacyclo[18.14.1.13,33.02,14.04,12.05,10.016,35.022,34.024,32.025,30]hexatriaconta-2,4(12),5,7,9,13,16(35),17,19,22(34),23,25,27,29,32-pentadecaene?
The InChIKey is FXTJQJDLTOKMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19BO2/c1-3-9-22-18(7-1)15-25-24(22)16-27-31-32(25)36-33-28-20(12-17-6-2-4-10-23(17)28)14-21-13-19-8-5-11-26(35-27)29(19)34(31)30(21)33/h1-11,14,16H,12-13,15H2.
What are the key properties of 21,36-dioxa-1-boradecacyclo[18.14.1.13,33.02,14.04,12.05,10.016,35.022,34.024,32.025,30]hexatriaconta-2,4(12),5,7,9,13,16(35),17,19,22(34),23,25,27,29,32-pentadecaene?
21,36-dioxa-1-boradecacyclo[18.14.1.13,33.02,14.04,12.05,10.016,35.022,34.024,32.025,30]hexatriaconta-2,4(12),5,7,9,13,16(35),17,19,22(34),23,25,27,29,32-pentadecaene has a molecular weight of 458.33 g/mol, XLogP of 5.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21,36-dioxa-1-boradecacyclo[18.14.1.13,33.02,14.04,12.05,10.016,35.022,34.024,32.025,30]hexatriaconta-2,4(12),5,7,9,13,16(35),17,19,22(34),23,25,27,29,32-pentadecaene is sourced from PubChem (CID 164964577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).