(5-borono-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl)boronic acid

C21H19B2NO4 — CID 154593081

IUPAC(5-borono-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl)boronic acid
SMILESCC1(C)c2ccccc2-n2c3ccc(B(O)O)cc3c3cc(B(O)O)cc1c32
InChIInChI=1S/C21H19B2NO4/c1-21(2)16-5-3-4-6-19(16)24-18-8-7-12(22(25)26)9-14(18)15-10-13(23(27)28)11-17(21)20(15)24/h3-11,25-28H,1-2H3
InChIKeyDTMZDIBZHJSWSK-UHFFFAOYSA-N
MW371.01 g/mol
LogP0.78
Rot. Bonds2

About (5-borono-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl)boronic acid

(5-borono-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl)boronic acid (PubChem CID 154593081) has the molecular formula C21H19B2NO4 and a molecular weight of 371.01 g/mol. Its IUPAC name is (5-borono-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl)boronic acid.

Molecular Properties

Compound Name(5-borono-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl)boronic acid
PubChem CID154593081
Molecular FormulaC21H19B2NO4
Molecular Weight371.01 g/mol
Exact Mass371.15
IUPAC Name(5-borono-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl)boronic acid
SMILESCC1(C)c2ccccc2-n2c3ccc(B(O)O)cc3c3cc(B(O)O)cc1c32
InChIInChI=1S/C21H19B2NO4/c1-21(2)16-5-3-4-6-19(16)24-18-8-7-12(22(25)26)9-14(18)15-10-13(23(27)28)11-17(21)20(15)24/h3-11,25-28H,1-2H3
InChIKeyDTMZDIBZHJSWSK-UHFFFAOYSA-N
XLogP0.78
TPSA85.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.01
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5-borono-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl)boronic acid with MolForge

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Related Compounds

(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)boronic acid;5-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;molecular hydrogen
CID 159147411
(9,9,10-trimethylacridin-2-yl)boronic acid
CID 161441175
(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-2-yl)boronic acid
CID 67701948
[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]boronic acid
CID 90219546
4-N,4-N-bis(13,13-dimethyl-10-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-1-N,1-N-diphenylbenzene-1,4-diamine
CID 89211308
13,13-dimethyl-N,N-diphenyl-5-[4-(N-phenylanilino)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-amine
CID 70893229
13,13-dimethyl-5,10-bis(4-phenylnaphthalen-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70892990
4-N-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
CID 71036435
13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 12555402
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 88855533
13,13-dimethyl-5,10-dinaphthalen-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70893315
5-carbazol-9-yl-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 67325809

Frequently Asked Questions

What is the IUPAC name of (5-borono-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl)boronic acid?
The IUPAC name of (5-borono-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl)boronic acid (CID 154593081) is (5-borono-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl)boronic acid.
What is the SMILES notation for (5-borono-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl)boronic acid?
The canonical SMILES for (5-borono-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl)boronic acid is CC1(C)c2ccccc2-n2c3ccc(B(O)O)cc3c3cc(B(O)O)cc1c32.
What is the InChIKey of (5-borono-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl)boronic acid?
The InChIKey is DTMZDIBZHJSWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19B2NO4/c1-21(2)16-5-3-4-6-19(16)24-18-8-7-12(22(25)26)9-14(18)15-10-13(23(27)28)11-17(21)20(15)24/h3-11,25-28H,1-2H3.
What are the key properties of (5-borono-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl)boronic acid?
(5-borono-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl)boronic acid has a molecular weight of 371.01 g/mol, XLogP of 0.78, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-borono-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl)boronic acid is sourced from PubChem (CID 154593081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).