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

C21H17BN2 — CID 162427871

IUPAC13,15-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
SMILESCC.c1ccc2c(c1)B1c3c-2cccc3-n2cnc3cccc1c32
InChIInChI=1S/C19H11BN2.C2H6/c1-2-7-14-12(5-1)13-6-3-10-17-18(13)20(14)15-8-4-9-16-19(15)22(17)11-21-16;1-2/h1-11H;1-2H3
InChIKeyDFYHLNUGYCMEDY-UHFFFAOYSA-N
MW308.19 g/mol
LogP2.86
Rot. Bonds

About 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

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 (PubChem CID 162427871) has the molecular formula C21H17BN2 and a molecular weight of 308.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13,15-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
PubChem CID162427871
Molecular FormulaC21H17BN2
Molecular Weight308.19 g/mol
Exact Mass308.15
IUPAC Name13,15-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
SMILESCC.c1ccc2c(c1)B1c3c-2cccc3-n2cnc3cccc1c32
InChIInChI=1S/C19H11BN2.C2H6/c1-2-7-14-12(5-1)13-6-3-10-17-18(13)20(14)15-8-4-9-16-19(15)22(17)11-21-16;1-2/h1-11H;1-2H3
InChIKeyDFYHLNUGYCMEDY-UHFFFAOYSA-N
XLogP2.86
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.19
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
4-methyl-2-aza-14-boraheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9,11,13(26),15,17,19,21(25),22-dodecaene
CID 157439323
11-methyl-2-aza-14-boraheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9(26),10,12,15,17,19,21(25),22-dodecaene
CID 153225086
18-methyl-2-aza-14-boraheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9,11,13(26),15(20),16,18,21(25),22-dodecaene
CID 157054042
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
10-(2,6-diphenylphenyl)-5-methylbenzo[b][1,4]benzazaborinine
CID 165160574
26,26-dimethyl-6-oxa-20,22-diaza-1-boradecacyclo[17.15.1.120,23.02,14.05,13.07,12.015,35.025,33.027,32.034,36]hexatriaconta-2(14),3,5(13),7,9,11,15(35),16,18,21,23(36),24,27,29,31,33-hexadecaene
CID 162428008
8-tert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene
CID 165377773
4,18-bis(benzimidazol-1-yl)-6,16-ditert-butyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 159313914
20-(2,6-diphenylphenyl)-20-borapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
CID 168811291
7-iodo-1-phenylbenzimidazole
CID 155257204
4,20-ditert-butyl-12-carbazol-9-yl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2,4,6(25),7,10,12,14(23),16,18(24),19,21-undecaene
CID 163711428

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.c1ccc2c(c1)B1c3c-2cccc3-n2cnc3cccc1c32.
What is the InChIKey of 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?
The InChIKey is DFYHLNUGYCMEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BN2.C2H6/c1-2-7-14-12(5-1)13-6-3-10-17-18(13)20(14)15-8-4-9-16-19(15)22(17)11-21-16;1-2/h1-11H;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 308.19 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162427871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).