9,20-dioxa-1-aza-2-boraoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-3,5,7,10,12,14(28),15(27),16,18,21,23,25-dodecaene

C24H12BNO2 — CID 156793050

IUPAC9,20-dioxa-1-aza-2-boraoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-3,5,7,10,12,14(28),15(27),16,18,21,23,25-dodecaene
SMILESc1cc2c3c(c1)-c1cccc4c1N1B3c3c(cccc3-c3cccc(c31)O4)O2
InChIInChI=1S/C24H12BNO2/c1-5-13-15-7-3-11-19-23(15)26-24-16(8-4-12-20(24)28-19)14-6-2-10-18-22(14)25(26)21(13)17(9-1)27-18/h1-12H
InChIKeyJOXWEFDQBATVAL-UHFFFAOYSA-N
MW357.18 g/mol
LogP4.80
Rot. Bonds

About 9,20-dioxa-1-aza-2-boraoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-3,5,7,10,12,14(28),15(27),16,18,21,23,25-dodecaene

9,20-dioxa-1-aza-2-boraoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-3,5,7,10,12,14(28),15(27),16,18,21,23,25-dodecaene (PubChem CID 156793050) has the molecular formula C24H12BNO2 and a molecular weight of 357.18 g/mol. Its IUPAC name is 9,20-dioxa-1-aza-2-boraoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-3,5,7,10,12,14(28),15(27),16,18,21,23,25-dodecaene.

Molecular Properties

Compound Name9,20-dioxa-1-aza-2-boraoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-3,5,7,10,12,14(28),15(27),16,18,21,23,25-dodecaene
PubChem CID156793050
Molecular FormulaC24H12BNO2
Molecular Weight357.18 g/mol
Exact Mass357.10
IUPAC Name9,20-dioxa-1-aza-2-boraoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-3,5,7,10,12,14(28),15(27),16,18,21,23,25-dodecaene
SMILESc1cc2c3c(c1)-c1cccc4c1N1B3c3c(cccc3-c3cccc(c31)O4)O2
InChIInChI=1S/C24H12BNO2/c1-5-13-15-7-3-11-19-23(15)26-24-16(8-4-12-20(24)28-19)14-6-2-10-18-22(14)25(26)21(13)17(9-1)27-18/h1-12H
InChIKeyJOXWEFDQBATVAL-UHFFFAOYSA-N
XLogP4.80
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9,20-dioxa-1-aza-2-boraoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-3,5,7,10,12,14(28),15(27),16,18,21,23,25-dodecaene with MolForge

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Related Compounds

8-methyl-27-oxa-12-aza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene
CID 157358708
20-phenyl-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene
CID 156761677
25-N,25-N,31-N,31-N-tetraphenyl-12,18,28-trioxa-2-aza-1,5-diboraundecacyclo[21.11.1.15,13.02,7.03,22.04,19.06,11.08,33.027,35.029,34.017,36]hexatriaconta-3(22),4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-25,31-diamine
CID 156793009
8-methyl-16-phenyl-27-oxa-12-aza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene
CID 157358709
5,27-dioxa-22,44-diaza-1,23-diboratridecacyclo[26.16.1.16,10.111,15.133,37.02,26.04,24.016,21.032,45.038,43.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),11,13,15(47),16,18,20,25,28,30,32(45),33,35,37(46),38,40,42-henicosaene
CID 168775985
8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene
CID 174007713
17-propan-2-yl-9,27-dioxa-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
CID 174014868
3,25-dioxa-20,33-diaza-21,32-diboratridecacyclo[22.20.1.14,8.19,13.133,40.02,22.014,19.026,31.032,45.034,39.020,47.021,48.044,46]octatetraconta-1,4,6,8(48),9,11,13(47),14,16,18,22,24(45),26,28,30,34,36,38,40(46),41,43-henicosaene
CID 168775836
14,30-dioxa-2,4-diaza-7,37-diboratridecacyclo[20.16.1.17,15.125,29.02,35.04,9.05,39.06,20.08,13.024,38.031,36.019,41.037,40]hentetraconta-1(39),5,8,10,12,15,17,19(41),20,22,24(38),25(40),26,28,31,33,35-heptadecaen-3-one
CID 168741881
10-benzo[b][1,4]benzoxaborinin-10-ylphenoxazine
CID 168759672
14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 139199451
12-oxa-1-borahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2,4,6,8,10,13,15,17(24),18,20,22-undecaene
CID 164930443

Frequently Asked Questions

What is the IUPAC name of 9,20-dioxa-1-aza-2-boraoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-3,5,7,10,12,14(28),15(27),16,18,21,23,25-dodecaene?
The IUPAC name of 9,20-dioxa-1-aza-2-boraoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-3,5,7,10,12,14(28),15(27),16,18,21,23,25-dodecaene (CID 156793050) is 9,20-dioxa-1-aza-2-boraoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-3,5,7,10,12,14(28),15(27),16,18,21,23,25-dodecaene.
What is the SMILES notation for 9,20-dioxa-1-aza-2-boraoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-3,5,7,10,12,14(28),15(27),16,18,21,23,25-dodecaene?
The canonical SMILES for 9,20-dioxa-1-aza-2-boraoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-3,5,7,10,12,14(28),15(27),16,18,21,23,25-dodecaene is c1cc2c3c(c1)-c1cccc4c1N1B3c3c(cccc3-c3cccc(c31)O4)O2.
What is the InChIKey of 9,20-dioxa-1-aza-2-boraoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-3,5,7,10,12,14(28),15(27),16,18,21,23,25-dodecaene?
The InChIKey is JOXWEFDQBATVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12BNO2/c1-5-13-15-7-3-11-19-23(15)26-24-16(8-4-12-20(24)28-19)14-6-2-10-18-22(14)25(26)21(13)17(9-1)27-18/h1-12H.
What are the key properties of 9,20-dioxa-1-aza-2-boraoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-3,5,7,10,12,14(28),15(27),16,18,21,23,25-dodecaene?
9,20-dioxa-1-aza-2-boraoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-3,5,7,10,12,14(28),15(27),16,18,21,23,25-dodecaene has a molecular weight of 357.18 g/mol, XLogP of 4.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,20-dioxa-1-aza-2-boraoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-3,5,7,10,12,14(28),15(27),16,18,21,23,25-dodecaene is sourced from PubChem (CID 156793050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).