2,2-difluoro-4-(1H-pyrrol-2-yl)-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C22H20BF2N3 — CID 53495320

IUPAC2,2-difluoro-4-(1H-pyrrol-2-yl)-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCc1cc(C)c(C2=C3C=CC=[N+]3[B-](F)(F)n3c2ccc3-c2ccc[nH]2)c(C)c1
InChIInChI=1S/C22H20BF2N3/c1-14-12-15(2)21(16(3)13-14)22-19-7-5-11-27(19)23(24,25)28-18(8-9-20(22)28)17-6-4-10-26-17/h4-13,26H,1-3H3
InChIKeyKYNWQKVLRANCDB-UHFFFAOYSA-N
MW375.23 g/mol
LogP5.06
Rot. Bonds2

About 2,2-difluoro-4-(1H-pyrrol-2-yl)-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

2,2-difluoro-4-(1H-pyrrol-2-yl)-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 53495320) has the molecular formula C22H20BF2N3 and a molecular weight of 375.23 g/mol. Its IUPAC name is 2,2-difluoro-4-(1H-pyrrol-2-yl)-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name2,2-difluoro-4-(1H-pyrrol-2-yl)-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID53495320
Molecular FormulaC22H20BF2N3
Molecular Weight375.23 g/mol
Exact Mass375.17
IUPAC Name2,2-difluoro-4-(1H-pyrrol-2-yl)-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCc1cc(C)c(C2=C3C=CC=[N+]3[B-](F)(F)n3c2ccc3-c2ccc[nH]2)c(C)c1
InChIInChI=1S/C22H20BF2N3/c1-14-12-15(2)21(16(3)13-14)22-19-7-5-11-27(19)23(24,25)28-18(8-9-20(22)28)17-6-4-10-26-17/h4-13,26H,1-3H3
InChIKeyKYNWQKVLRANCDB-UHFFFAOYSA-N
XLogP5.06
TPSA23.73 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.23
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 15870567
methyl(4-phenylbutyl)(1H-pyrrol-2-ylmethyl)amine
CID 16110295
(5-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrrol-2-yl)-N,N-dimethylmethanamine
CID 44411363
1-(5-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrrol-2-yl)-N,N,2-trimethylpropan-1-amine
CID 44411479
4-(2-(4-fluorophenyl)-5-(1-methylpyrrolidin-2-yl)-1H-pyrrol-3-yl)pyridine
CID 44411480
7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-1,2,3,5,8,8a-hexahydroindolizine
CID 9798931
4V9C6Fbz7M
CID 9811100
7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-1,2,3,5,6,8a-hexahydroindolizine
CID 9863655
N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanamine
CID 73211825
3-(1H-indol-2-ylmethyl)-7-methyl-1H-indole
CID 118886862
Indole, 3-(2-(isoindolin-2-yl)ethyl)-
CID 39465
4-[5-(4-Ethyl-phenyl)-3-(4-fluoro-phenyl)-1H-pyrrol-2-yl]-pyridine
CID 44372846

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-(1H-pyrrol-2-yl)-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 2,2-difluoro-4-(1H-pyrrol-2-yl)-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 53495320) is 2,2-difluoro-4-(1H-pyrrol-2-yl)-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.
What is the SMILES notation for 2,2-difluoro-4-(1H-pyrrol-2-yl)-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 2,2-difluoro-4-(1H-pyrrol-2-yl)-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is Cc1cc(C)c(C2=C3C=CC=[N+]3[B-](F)(F)n3c2ccc3-c2ccc[nH]2)c(C)c1.
What is the InChIKey of 2,2-difluoro-4-(1H-pyrrol-2-yl)-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is KYNWQKVLRANCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BF2N3/c1-14-12-15(2)21(16(3)13-14)22-19-7-5-11-27(19)23(24,25)28-18(8-9-20(22)28)17-6-4-10-26-17/h4-13,26H,1-3H3.
What are the key properties of 2,2-difluoro-4-(1H-pyrrol-2-yl)-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-4-(1H-pyrrol-2-yl)-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 375.23 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-(1H-pyrrol-2-yl)-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 53495320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).