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

C24H23B2NO3 — CID 156665748

IUPAC10-(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
SMILESCC1(C)OB(c2ccc3c(c2)-c2ccccc2B2Oc4ccccc4N23)OC1(C)C
InChIInChI=1S/C24H23B2NO3/c1-23(2)24(3,4)30-26(29-23)16-13-14-20-18(15-16)17-9-5-6-10-19(17)25-27(20)21-11-7-8-12-22(21)28-25/h5-15H,1-4H3
InChIKeyQJHGXOYVZZDTNK-UHFFFAOYSA-N
MW395.08 g/mol
LogP3.89
Rot. Bonds1

About 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

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 (PubChem CID 156665748) has the molecular formula C24H23B2NO3 and a molecular weight of 395.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-(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
PubChem CID156665748
Molecular FormulaC24H23B2NO3
Molecular Weight395.08 g/mol
Exact Mass395.19
IUPAC Name10-(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
SMILESCC1(C)OB(c2ccc3c(c2)-c2ccccc2B2Oc4ccccc4N23)OC1(C)C
InChIInChI=1S/C24H23B2NO3/c1-23(2)24(3,4)30-26(29-23)16-13-14-20-18(15-16)17-9-5-6-10-19(17)25-27(20)21-11-7-8-12-22(21)28-25/h5-15H,1-4H3
InChIKeyQJHGXOYVZZDTNK-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 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 with MolForge

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Related Compounds

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
10-bromo-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 156665746
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
4,4,5,5-tetramethyl-2-spiro[benzo[c]chromene-6,9'-fluorene]-3'-yl-1,3,2-dioxaborolane
CID 142602960
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
9,9-dimethyl-10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridine
CID 71007069
4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
14,14-dimethyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 67951191
10-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxazine
CID 142744128
5-(3-naphthalen-2-ylphenyl)-21-oxa-14-aza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene
CID 156665703
18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-oxa-12-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene
CID 171613082
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(c2ccc3c(c2)-c2ccccc2B2Oc4ccccc4N23)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is QJHGXOYVZZDTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23B2NO3/c1-23(2)24(3,4)30-26(29-23)16-13-14-20-18(15-16)17-9-5-6-10-19(17)25-27(20)21-11-7-8-12-22(21)28-25/h5-15H,1-4H3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 156665748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).