18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene

C24H23B2NO3 — CID 156665767

IUPAC18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
SMILESCC1(C)OB(c2ccc3c(c2)OB2c4ccccc4-c4ccccc4N23)OC1(C)C
InChIInChI=1S/C24H23B2NO3/c1-23(2)24(3,4)30-26(29-23)16-13-14-21-22(15-16)28-25-19-11-7-5-9-17(19)18-10-6-8-12-20(18)27(21)25/h5-15H,1-4H3
InChIKeyORIVKJFLWALYOG-UHFFFAOYSA-N
MW395.08 g/mol
LogP3.89
Rot. Bonds1

About 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene

18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene (PubChem CID 156665767) has the molecular formula C24H23B2NO3 and a molecular weight of 395.08 g/mol. Its IUPAC name is 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
PubChem CID156665767
Molecular FormulaC24H23B2NO3
Molecular Weight395.08 g/mol
Exact Mass395.19
IUPAC Name18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
SMILESCC1(C)OB(c2ccc3c(c2)OB2c4ccccc4-c4ccccc4N23)OC1(C)C
InChIInChI=1S/C24H23B2NO3/c1-23(2)24(3,4)30-26(29-23)16-13-14-21-22(15-16)28-25-19-11-7-5-9-17(19)18-10-6-8-12-20(18)27(21)25/h5-15H,1-4H3
InChIKeyORIVKJFLWALYOG-UHFFFAOYSA-N
XLogP3.89
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.08
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene with MolForge

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Related Compounds

10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene
CID 156665748
4,4,5,5-tetramethyl-2-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-yl)-1,3,2-dioxaborolane
CID 157187261
2-(6,6-diphenylbenzo[c]chromen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 168802834
9,9-dimethyl-10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridine
CID 71007069
18-(9,9-dimethylfluoren-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(5,11-diphenylindolo[3,2-b]carbazol-2-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene;18-[3-(9-phenylcarbazol-3-yl)phenyl]-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
CID 161139543
4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
10-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxazine
CID 142744128
4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-3-yl]-1,3,2-dioxaborolane
CID 153294242
4,4,5,5-tetramethyl-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)-1,3,2-dioxaborolane
CID 71528395
5-naphthalen-1-yl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 160511798
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
9,9,10-triphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridine
CID 71007072

Frequently Asked Questions

What is the IUPAC name of 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene?
The IUPAC name of 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene (CID 156665767) is 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene.
What is the SMILES notation for 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene?
The canonical SMILES for 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene is CC1(C)OB(c2ccc3c(c2)OB2c4ccccc4-c4ccccc4N23)OC1(C)C.
What is the InChIKey of 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene?
The InChIKey is ORIVKJFLWALYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23B2NO3/c1-23(2)24(3,4)30-26(29-23)16-13-14-21-22(15-16)28-25-19-11-7-5-9-17(19)18-10-6-8-12-20(18)27(21)25/h5-15H,1-4H3.
What are the key properties of 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene?
18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene has a molecular weight of 395.08 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene is sourced from PubChem (CID 156665767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).