5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)-N,N-diphenylpyrazin-2-amine

C31H21BN4 — CID 154623170

IUPAC5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)-N,N-diphenylpyrazin-2-amine
SMILESc1ccc(N(c2ccccc2)c2cnc(B3c4ccccc4-c4ccnc5cccc3c45)cn2)cc1
InChIInChI=1S/C31H21BN4/c1-3-10-22(11-4-1)36(23-12-5-2-6-13-23)30-21-34-29(20-35-30)32-26-15-8-7-14-24(26)25-18-19-33-28-17-9-16-27(32)31(25)28/h1-21H
InChIKeyKZIJZMUCXVCHDK-UHFFFAOYSA-N
MW460.35 g/mol
LogP4.99
Rot. Bonds4

About 5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)-N,N-diphenylpyrazin-2-amine

5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)-N,N-diphenylpyrazin-2-amine (PubChem CID 154623170) has the molecular formula C31H21BN4 and a molecular weight of 460.35 g/mol. Its IUPAC name is 5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)-N,N-diphenylpyrazin-2-amine.

Molecular Properties

Compound Name5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)-N,N-diphenylpyrazin-2-amine
PubChem CID154623170
Molecular FormulaC31H21BN4
Molecular Weight460.35 g/mol
Exact Mass460.19
IUPAC Name5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)-N,N-diphenylpyrazin-2-amine
SMILESc1ccc(N(c2ccccc2)c2cnc(B3c4ccccc4-c4ccnc5cccc3c45)cn2)cc1
InChIInChI=1S/C31H21BN4/c1-3-10-22(11-4-1)36(23-12-5-2-6-13-23)30-21-34-29(20-35-30)32-26-15-8-7-14-24(26)25-18-19-33-28-17-9-16-27(32)31(25)28/h1-21H
InChIKeyKZIJZMUCXVCHDK-UHFFFAOYSA-N
XLogP4.99
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)-N,N-diphenylpyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)-N,N-diphenylpyrazin-2-amine?
The IUPAC name of 5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)-N,N-diphenylpyrazin-2-amine (CID 154623170) is 5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)-N,N-diphenylpyrazin-2-amine.
What is the SMILES notation for 5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)-N,N-diphenylpyrazin-2-amine?
The canonical SMILES for 5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)-N,N-diphenylpyrazin-2-amine is c1ccc(N(c2ccccc2)c2cnc(B3c4ccccc4-c4ccnc5cccc3c45)cn2)cc1.
What is the InChIKey of 5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)-N,N-diphenylpyrazin-2-amine?
The InChIKey is KZIJZMUCXVCHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21BN4/c1-3-10-22(11-4-1)36(23-12-5-2-6-13-23)30-21-34-29(20-35-30)32-26-15-8-7-14-24(26)25-18-19-33-28-17-9-16-27(32)31(25)28/h1-21H.
What are the key properties of 5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)-N,N-diphenylpyrazin-2-amine?
5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)-N,N-diphenylpyrazin-2-amine has a molecular weight of 460.35 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(14-aza-8-boratetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-yl)-N,N-diphenylpyrazin-2-amine is sourced from PubChem (CID 154623170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).