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

C30H18BNO — CID 140834746

IUPAC4-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
SMILESc1ccc2c(c1)B1c3ccccc3-c3ccc4c(oc5ccccc54)c3N1c1ccccc1-2
InChIInChI=1S/C30H18BNO/c1-5-13-25-19(9-1)21-11-3-7-15-27(21)32-29-23(20-10-2-6-14-26(20)31(25)32)17-18-24-22-12-4-8-16-28(22)33-30(24)29/h1-18H
InChIKeyBRKDRZGATXDUPQ-UHFFFAOYSA-N
MW419.29 g/mol
LogP6.49
Rot. Bonds

About 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

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 (PubChem CID 140834746) has the molecular formula C30H18BNO and a molecular weight of 419.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID140834746
Molecular FormulaC30H18BNO
Molecular Weight419.29 g/mol
Exact Mass419.15
IUPAC Name4-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
SMILESc1ccc2c(c1)B1c3ccccc3-c3ccc4c(oc5ccccc54)c3N1c1ccccc1-2
InChIInChI=1S/C30H18BNO/c1-5-13-25-19(9-1)21-11-3-7-15-27(21)32-29-23(20-10-2-6-14-26(20)31(25)32)17-18-24-22-12-4-8-16-28(22)33-30(24)29/h1-18H
InChIKeyBRKDRZGATXDUPQ-UHFFFAOYSA-N
XLogP6.49
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.29
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

7,7,40-triphenyl-17,37-dioxa-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.018,23.027,39.030,38.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15,18,20,22,24,26(41),27(39),28,30(38),31,33,35-octadecaene
CID 174140016
5,23-di(dibenzofuran-2-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene
CID 140834863
13-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-5,5-dimethyl-[1]benzofuro[3,2-c]acridine
CID 168759545
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
9,24-dioxa-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.017,25.018,23.028,37.029,34.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22,25,28(37),29,31,33,35,38,40,42(44)-icosaene
CID 174130258
6-(4-dibenzofuran-1-ylphenyl)-5-phenylbenzo[c][1,2]benzazaborinine
CID 140842833
15-aza-2-boranonacyclo[20.16.0.02,15.03,8.09,14.016,21.023,36.024,29.030,35]octatriaconta-1(22),3,5,7,9,11,13,16,18,20,23(36),24,26,28,30,32,34,37-octadecaene
CID 140834857
1-aza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3(8),6,9,12,14,16,19,21,23,25,27,29-tridecaene
CID 140709856
33-phenyl-30-oxa-15,33-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.024,29.032,40.034,39]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24,26,28,31,34,36,38-octadecaene
CID 140834924
1,26-diaza-18-boraheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-2(11),3,5,7,9,12,14,16,19,21,23,25(30),26,28-tetradecaene
CID 90070042
4,15-diphenyl-1,4,15-triaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-oxa-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene;15-phenyl-4-thia-1,15-diaza-16-boraheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,17,19,21,23,25,27-dodecaene
CID 159457649
15,21-bis(3-phenyldibenzofuran-4-yl)-11,25-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene
CID 171728238

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)B1c3ccccc3-c3ccc4c(oc5ccccc54)c3N1c1ccccc1-2.
What is the InChIKey of 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?
The InChIKey is BRKDRZGATXDUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18BNO/c1-5-13-25-19(9-1)21-11-3-7-15-27(21)32-29-23(20-10-2-6-14-26(20)31(25)32)17-18-24-22-12-4-8-16-28(22)33-30(24)29/h1-18H.
What are the key properties of 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?
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 has a molecular weight of 419.29 g/mol, XLogP of 6.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140834746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).