ethane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C28H30BN3O2 — CID 145073858

IUPACethane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESCC.CC1(C)OB(c2ccc(-c3nc4c(nc5ccccn54)c4ccccc34)cc2)OC1(C)C
InChIInChI=1S/C26H24BN3O2.C2H6/c1-25(2)26(3,4)32-27(31-25)18-14-12-17(13-15-18)22-19-9-5-6-10-20(19)23-24(29-22)30-16-8-7-11-21(30)28-23;1-2/h5-16H,1-4H3;1-2H3
InChIKeyUZYSUEQFDPKYNK-UHFFFAOYSA-N
MW451.38 g/mol
LogP6.03
Rot. Bonds2

About ethane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

ethane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 145073858) has the molecular formula C28H30BN3O2 and a molecular weight of 451.38 g/mol. Its IUPAC name is ethane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

Compound Nameethane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
PubChem CID145073858
Molecular FormulaC28H30BN3O2
Molecular Weight451.38 g/mol
Exact Mass451.24
IUPAC Nameethane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESCC.CC1(C)OB(c2ccc(-c3nc4c(nc5ccccn54)c4ccccc34)cc2)OC1(C)C
InChIInChI=1S/C26H24BN3O2.C2H6/c1-25(2)26(3,4)32-27(31-25)18-14-12-17(13-15-18)22-19-9-5-6-10-20(19)23-24(29-22)30-16-8-7-11-21(30)28-23;1-2/h5-16H,1-4H3;1-2H3
InChIKeyUZYSUEQFDPKYNK-UHFFFAOYSA-N
XLogP6.03
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.38
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene with MolForge

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Related Compounds

2,6-Diphenylimidazo[1,2-a]pyridine
CID 58880626
FK-739
CID 23668568
3,7-Diphenylimidazo[1,2-a]pyridine
CID 5329339
7-Phenyl-3-(pyridin-4-yl)imidazo[1,2-a]pyridine
CID 5329340
Imidazopyridine 10b
CID 5329341
Imidazopyridine 12a
CID 5329347
12-methyl-N-[2-(piperidin-1-yl)ethyl]-11,14,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1,3,5,7,9,12,14,16-octaen-16-amine
CID 10109125
6-(4-Benzylpiperazino)pyrido(3,2-e)pyrrolo(1,2-a)pyrazine
CID 9841032
(R)-2-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 11710453
4-(6,7-Difluoro-1-methylbenzimidazol-2-yl)isoquinoline
CID 68053567
4-(3-Cyclopropyl-6-fluoroimidazo[1,2-a]pyridin-2-yl)isoquinoline
CID 71535400
6-(Carbazol-9-ylmethyl)pteridine-2,4-diamine
CID 486244

Frequently Asked Questions

What is the IUPAC name of ethane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The IUPAC name of ethane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 145073858) is ethane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.
What is the SMILES notation for ethane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The canonical SMILES for ethane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is CC.CC1(C)OB(c2ccc(-c3nc4c(nc5ccccn54)c4ccccc34)cc2)OC1(C)C.
What is the InChIKey of ethane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The InChIKey is UZYSUEQFDPKYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BN3O2.C2H6/c1-25(2)26(3,4)32-27(31-25)18-14-12-17(13-15-18)22-19-9-5-6-10-20(19)23-24(29-22)30-16-8-7-11-21(30)28-23;1-2/h5-16H,1-4H3;1-2H3.
What are the key properties of ethane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
ethane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 451.38 g/mol, XLogP of 6.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 145073858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).