3-[2-(1H-inden-2-yl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

C25H19BN2 — CID 123461760

IUPAC3-[2-(1H-inden-2-yl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESC1=C(c2ccccc2B2Nc3cccc4cccc(c34)N2)Cc2ccccc21
InChIInChI=1S/C25H19BN2/c1-2-8-19-16-20(15-18(19)7-1)21-11-3-4-12-22(21)26-27-23-13-5-9-17-10-6-14-24(28-26)25(17)23/h1-15,27-28H,16H2
InChIKeyPWCCIJVPQAXVSL-UHFFFAOYSA-N
MW358.25 g/mol
LogP5.17
Rot. Bonds2

About 3-[2-(1H-inden-2-yl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

3-[2-(1H-inden-2-yl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (PubChem CID 123461760) has the molecular formula C25H19BN2 and a molecular weight of 358.25 g/mol. Its IUPAC name is 3-[2-(1H-inden-2-yl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.

Molecular Properties

Compound Name3-[2-(1H-inden-2-yl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
PubChem CID123461760
Molecular FormulaC25H19BN2
Molecular Weight358.25 g/mol
Exact Mass358.16
IUPAC Name3-[2-(1H-inden-2-yl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESC1=C(c2ccccc2B2Nc3cccc4cccc(c34)N2)Cc2ccccc21
InChIInChI=1S/C25H19BN2/c1-2-8-19-16-20(15-18(19)7-1)21-11-3-4-12-22(21)26-27-23-13-5-9-17-10-6-14-24(28-26)25(17)23/h1-15,27-28H,16H2
InChIKeyPWCCIJVPQAXVSL-UHFFFAOYSA-N
XLogP5.17
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.25
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-(1H-inden-2-yl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene with MolForge

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Related Compounds

[2-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)phenyl]boronic acid
CID 140881583
1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1H-inden-2-ylboronic acid
CID 160977391
3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 71306564
2-[3-(1H-inden-2-yl)phenyl]-1H-indene
CID 159714267
2-[2-(1H-inden-2-yl)phenyl]benzaldehyde
CID 175687108
3-(3-iodo-5,8-dimethylnaphthalen-2-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 177418003
1,8-bis(1H-inden-2-yl)naphthalene;1,8-dibromonaphthalene;1,6-dihydroinden-6-ylium-2-ylboronic acid
CID 159866283
3-(1H-inden-2-yl)-1H-inden-2-ol
CID 20693143
2-(4-phenylphenyl)-1H-indene;zirconium
CID 174373323
CID 143131255
CID 143131255
2-[2-[2-(1H-inden-2-yl)phenyl]phenyl]-1H-indene;iodo(iodosyl)phosphane;2-(2-iodophenyl)-1H-indene
CID 161212545
1-ethyl-4-(1H-inden-2-yl)naphthalene
CID 22347915

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-inden-2-yl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The IUPAC name of 3-[2-(1H-inden-2-yl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (CID 123461760) is 3-[2-(1H-inden-2-yl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.
What is the SMILES notation for 3-[2-(1H-inden-2-yl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The canonical SMILES for 3-[2-(1H-inden-2-yl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is C1=C(c2ccccc2B2Nc3cccc4cccc(c34)N2)Cc2ccccc21.
What is the InChIKey of 3-[2-(1H-inden-2-yl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The InChIKey is PWCCIJVPQAXVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BN2/c1-2-8-19-16-20(15-18(19)7-1)21-11-3-4-12-22(21)26-27-23-13-5-9-17-10-6-14-24(28-26)25(17)23/h1-15,27-28H,16H2.
What are the key properties of 3-[2-(1H-inden-2-yl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
3-[2-(1H-inden-2-yl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene has a molecular weight of 358.25 g/mol, XLogP of 5.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-inden-2-yl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is sourced from PubChem (CID 123461760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).