8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;8,14,22-trioxa-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;8,14,22-trioxa-4,6-diaza-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;bis(8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene);8,14,22-trioxa-4,6,10,12,16-pentaza-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

C96H42B6N12O18 — CID 159884129

IUPAC8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;8,14,22-trioxa-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;8,14,22-trioxa-4,6-diaza-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;bis(8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene);8,14,22-trioxa-4,6,10,12,16-pentaza-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
SMILESc1cc2c3c(c1)Oc1cccc4c1B3c1c(cccc1O4)O2.c1cc2c3c(c1)Oc1cncc4c1B3c1c(cccc1O4)O2.c1cc2c3c(c1)Oc1cncc4c1B3c1c(cncc1O4)O2.c1cc2c3c(c1)Oc1cncc4c1B3c1c(cncc1O4)O2.c1cc2c3c(c1)Oc1ncnc4c1B3c1c(cccc1O4)O2.c1cc2c3c(n1)Oc1ncnc4c1B3c1c(ncnc1O4)O2
InChIInChI=1S/C18H9BO3.C17H8BNO3.3C16H7BN2O3.C13H4BN5O3/c1-4-10-16-11(5-1)21-13-7-3-9-15-18(13)19(16)17-12(20-10)6-2-8-14(17)22-15;1-3-9-15-11(5-1)21-13-7-19-8-14-17(13)18(15)16-10(20-9)4-2-6-12(16)22-14;1-3-8-12-10(5-1)21-15-14-16(19-7-18-15)22-11-6-2-4-9(20-8)13(11)17(12)14;2*1-2-8-14-9(3-1)21-11-5-19-7-13-16(11)17(14)15-10(20-8)4-18-6-12(15)22-13;1-2-15-9-6-5(1)20-10-7-11(17-3-16-10)22-13-8(14(6)7)12(21-9)18-4-19-13/h1-9H;1-8H;3*1-7H;1-4H
InChIKeyNTXJEWYUDZVPEP-UHFFFAOYSA-N
MW1716.33 g/mol
LogP7.86
Rot. Bonds

About 8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;8,14,22-trioxa-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;8,14,22-trioxa-4,6-diaza-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;bis(8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene);8,14,22-trioxa-4,6,10,12,16-pentaza-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

8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;8,14,22-trioxa-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;8,14,22-trioxa-4,6-diaza-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;bis(8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene);8,14,22-trioxa-4,6,10,12,16-pentaza-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 (PubChem CID 159884129) has the molecular formula C96H42B6N12O18 and a molecular weight of 1716.33 g/mol. Its IUPAC name is 8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;8,14,22-trioxa-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;8,14,22-trioxa-4,6-diaza-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;bis(8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene);8,14,22-trioxa-4,6,10,12,16-pentaza-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.

Molecular Properties

Compound Name8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;8,14,22-trioxa-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;8,14,22-trioxa-4,6-diaza-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;bis(8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene);8,14,22-trioxa-4,6,10,12,16-pentaza-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
PubChem CID159884129
Molecular FormulaC96H42B6N12O18
Molecular Weight1716.33 g/mol
Exact Mass1716.33
IUPAC Name8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;8,14,22-trioxa-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;8,14,22-trioxa-4,6-diaza-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;bis(8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene);8,14,22-trioxa-4,6,10,12,16-pentaza-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
SMILESc1cc2c3c(c1)Oc1cccc4c1B3c1c(cccc1O4)O2.c1cc2c3c(c1)Oc1cncc4c1B3c1c(cccc1O4)O2.c1cc2c3c(c1)Oc1cncc4c1B3c1c(cncc1O4)O2.c1cc2c3c(c1)Oc1cncc4c1B3c1c(cncc1O4)O2.c1cc2c3c(c1)Oc1ncnc4c1B3c1c(cccc1O4)O2.c1cc2c3c(n1)Oc1ncnc4c1B3c1c(ncnc1O4)O2
InChIInChI=1S/C18H9BO3.C17H8BNO3.3C16H7BN2O3.C13H4BN5O3/c1-4-10-16-11(5-1)21-13-7-3-9-15-18(13)19(16)17-12(20-10)6-2-8-14(17)22-15;1-3-9-15-11(5-1)21-13-7-19-8-14-17(13)18(15)16-10(20-9)4-2-6-12(16)22-14;1-3-8-12-10(5-1)21-15-14-16(19-7-18-15)22-11-6-2-4-9(20-8)13(11)17(12)14;2*1-2-8-14-9(3-1)21-11-5-19-7-13-16(11)17(14)15-10(20-8)4-18-6-12(15)22-13;1-2-15-9-6-5(1)20-10-7-11(17-3-16-10)22-13-8(14(6)7)12(21-9)18-4-19-13/h1-9H;1-8H;3*1-7H;1-4H
InChIKeyNTXJEWYUDZVPEP-UHFFFAOYSA-N
XLogP7.86
TPSA320.82 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001716.33
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;8,14,22-trioxa-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;8,14,22-trioxa-4,6-diaza-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;bis(8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene);8,14,22-trioxa-4,6,10,12,16-pentaza-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;8,14,22-trioxa-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;8,14,22-trioxa-4,6-diaza-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;bis(8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene);8,14,22-trioxa-4,6,10,12,16-pentaza-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?
The IUPAC name of 8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;8,14,22-trioxa-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;8,14,22-trioxa-4,6-diaza-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;bis(8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene);8,14,22-trioxa-4,6,10,12,16-pentaza-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 159884129) is 8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;8,14,22-trioxa-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;8,14,22-trioxa-4,6-diaza-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;bis(8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene);8,14,22-trioxa-4,6,10,12,16-pentaza-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.
What is the SMILES notation for 8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;8,14,22-trioxa-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;8,14,22-trioxa-4,6-diaza-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;bis(8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene);8,14,22-trioxa-4,6,10,12,16-pentaza-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?
The canonical SMILES for 8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;8,14,22-trioxa-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;8,14,22-trioxa-4,6-diaza-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;bis(8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene);8,14,22-trioxa-4,6,10,12,16-pentaza-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 is c1cc2c3c(c1)Oc1cccc4c1B3c1c(cccc1O4)O2.c1cc2c3c(c1)Oc1cncc4c1B3c1c(cccc1O4)O2.c1cc2c3c(c1)Oc1cncc4c1B3c1c(cncc1O4)O2.c1cc2c3c(c1)Oc1cncc4c1B3c1c(cncc1O4)O2.c1cc2c3c(c1)Oc1ncnc4c1B3c1c(cccc1O4)O2.c1cc2c3c(n1)Oc1ncnc4c1B3c1c(ncnc1O4)O2.
What is the InChIKey of 8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;8,14,22-trioxa-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;8,14,22-trioxa-4,6-diaza-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;bis(8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene);8,14,22-trioxa-4,6,10,12,16-pentaza-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?
The InChIKey is NTXJEWYUDZVPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9BO3.C17H8BNO3.3C16H7BN2O3.C13H4BN5O3/c1-4-10-16-11(5-1)21-13-7-3-9-15-18(13)19(16)17-12(20-10)6-2-8-14(17)22-15;1-3-9-15-11(5-1)21-13-7-19-8-14-17(13)18(15)16-10(20-9)4-2-6-12(16)22-14;1-3-8-12-10(5-1)21-15-14-16(19-7-18-15)22-11-6-2-4-9(20-8)13(11)17(12)14;2*1-2-8-14-9(3-1)21-11-5-19-7-13-16(11)17(14)15-10(20-8)4-18-6-12(15)22-13;1-2-15-9-6-5(1)20-10-7-11(17-3-16-10)22-13-8(14(6)7)12(21-9)18-4-19-13/h1-9H;1-8H;3*1-7H;1-4H.
What are the key properties of 8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;8,14,22-trioxa-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;8,14,22-trioxa-4,6-diaza-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;bis(8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene);8,14,22-trioxa-4,6,10,12,16-pentaza-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?
8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;8,14,22-trioxa-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;8,14,22-trioxa-4,6-diaza-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;bis(8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene);8,14,22-trioxa-4,6,10,12,16-pentaza-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 has a molecular weight of 1716.33 g/mol, XLogP of 7.86, 0 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;8,14,22-trioxa-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;8,14,22-trioxa-4,6-diaza-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;bis(8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene);8,14,22-trioxa-4,6,10,12,16-pentaza-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 is sourced from PubChem (CID 159884129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).