8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene

C19H11BN2O — CID 163660838

IUPAC8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene
SMILESc1ccc2c(c1)Oc1cccc3c1B2c1cccc2ncn-3c12
InChIInChI=1S/C19H11BN2O/c1-2-9-16-12(5-1)20-13-6-3-7-14-19(13)22(11-21-14)15-8-4-10-17(23-16)18(15)20/h1-11H
InChIKeyLUNMRXVRNJWWSF-UHFFFAOYSA-N
MW294.12 g/mol
LogP1.96
Rot. Bonds

About 8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene

8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene (PubChem CID 163660838) has the molecular formula C19H11BN2O and a molecular weight of 294.12 g/mol. Its IUPAC name is 8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene.

Molecular Properties

Compound Name8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene
PubChem CID163660838
Molecular FormulaC19H11BN2O
Molecular Weight294.12 g/mol
Exact Mass294.10
IUPAC Name8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene
SMILESc1ccc2c(c1)Oc1cccc3c1B2c1cccc2ncn-3c12
InChIInChI=1S/C19H11BN2O/c1-2-9-16-12(5-1)20-13-6-3-7-14-19(13)22(11-21-14)15-8-4-10-17(23-16)18(15)20/h1-11H
InChIKeyLUNMRXVRNJWWSF-UHFFFAOYSA-N
XLogP1.96
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.12
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene with MolForge

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Related Compounds

13,15-diaza-1-borahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,14,16,18,20(22)-decaene;ethane
CID 162427871
11-carbazol-9-yl-N,N-diphenyl-8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine;5-N,5-N,11-N,11-N,15-pentakis-phenyl-8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene-5,11-diamine;N,N,15-triphenyl-8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine
CID 163952281
5,11-di(carbazol-9-yl)-15-phenyl-8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene;8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene
CID 163760513
4,10,20,26,36,42-hexaoxa-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2,5,7,9(51),11,13,15,18,21,23,25(50),27,29,31,34,37,39,41(49),43,45,47-henicosaene
CID 123214081
9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-6-yl)carbazole
CID 160608375
12,18,22,28,32,38-hexaoxa-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene
CID 162713674
12,18,22,28-tetraoxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 123714623
26,32,36,42-tetraoxa-12-aza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene
CID 156686438
12,17,35,40-tetraoxa-1,5-diaza-24,28-diboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene
CID 166007016
5-[18-(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]benzimidazolo[1,2-a]benzimidazole;5-(18-carbazol-9-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)benzimidazolo[1,2-a]benzimidazole;1-carbazol-9-yl-9-(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-nonaen-11-yl)carbazole
CID 159692495
3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene
CID 123300625
1-carbazol-9-yl-9-[19-(2-carbazol-9-ylphenyl)-2,16,26-trioxa-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10(15),11,13,17,20,22,24,27-dodecaen-14-yl]carbazole
CID 177090769

Frequently Asked Questions

What is the IUPAC name of 8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene?
The IUPAC name of 8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene (CID 163660838) is 8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene.
What is the SMILES notation for 8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene?
The canonical SMILES for 8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene is c1ccc2c(c1)Oc1cccc3c1B2c1cccc2ncn-3c12.
What is the InChIKey of 8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene?
The InChIKey is LUNMRXVRNJWWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BN2O/c1-2-9-16-12(5-1)20-13-6-3-7-14-19(13)22(11-21-14)15-8-4-10-17(23-16)18(15)20/h1-11H.
What are the key properties of 8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene?
8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene has a molecular weight of 294.12 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene is sourced from PubChem (CID 163660838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).