[1-dimethylboranyl-5-[phenyl(1H-pyrrol-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone

C25H25BN2O — CID 11199842

IUPAC[1-dimethylboranyl-5-[phenyl(1H-pyrrol-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone
SMILESCB(C)n1c(C(=O)c2ccc(C)cc2)ccc1C(c1ccccc1)c1ccc[nH]1
InChIInChI=1S/C25H25BN2O/c1-18-11-13-20(14-12-18)25(29)23-16-15-22(28(23)26(2)3)24(21-10-7-17-27-21)19-8-5-4-6-9-19/h4-17,24,27H,1-3H3
InChIKeyMVBNJRJEBNBLKQ-UHFFFAOYSA-N
MW380.30 g/mol
LogP5.64
Rot. Bonds6

About [1-dimethylboranyl-5-[phenyl(1H-pyrrol-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone

[1-dimethylboranyl-5-[phenyl(1H-pyrrol-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone (PubChem CID 11199842) has the molecular formula C25H25BN2O and a molecular weight of 380.30 g/mol. Its IUPAC name is [1-dimethylboranyl-5-[phenyl(1H-pyrrol-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[1-dimethylboranyl-5-[phenyl(1H-pyrrol-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone
PubChem CID11199842
Molecular FormulaC25H25BN2O
Molecular Weight380.30 g/mol
Exact Mass380.21
IUPAC Name[1-dimethylboranyl-5-[phenyl(1H-pyrrol-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone
SMILESCB(C)n1c(C(=O)c2ccc(C)cc2)ccc1C(c1ccccc1)c1ccc[nH]1
InChIInChI=1S/C25H25BN2O/c1-18-11-13-20(14-12-18)25(29)23-16-15-22(28(23)26(2)3)24(21-10-7-17-27-21)19-8-5-4-6-9-19/h4-17,24,27H,1-3H3
InChIKeyMVBNJRJEBNBLKQ-UHFFFAOYSA-N
XLogP5.64
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.30
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)-[5-[(4-methylphenyl)-(1H-pyrrol-2-yl)methyl]thiophen-2-yl]methanone
CID 10666938
2-phenyl-2-(1H-pyrrol-2-yl)acetamide
CID 172712190
[5-[[4-(4-methylbenzoyl)-1H-pyrrol-2-yl]-phenylmethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone
CID 20820491
2-trimethylsilylethyl 4-[[5-(4-methylbenzoyl)-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoate
CID 10928999
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
[5-[[5-(4-methoxybenzoyl)-1H-pyrrol-2-yl]-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-phenylmethanone
CID 11070775
2-[2-(4-methylbenzoyl)pyrrol-1-yl]propanoic acid
CID 69276476
(3S)-1,3-diphenyl-3-(1H-pyrrol-2-yl)propan-1-one
CID 102531736
2-[[3-tert-butyl-5-[phenyl(1H-pyrrol-2-yl)methyl]phenyl]-phenylmethyl]-1H-pyrrole
CID 102500839
3-(4-methylphenyl)-3-(1H-pyrrol-2-yl)propan-1-ol
CID 102106357
ethane;[4-[4-[4-[4-(4-methylphenyl)phenyl]phenyl]phenyl]phenyl]-phenylmethanone
CID 159022602
4-benzoyl-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586588

Frequently Asked Questions

What is the IUPAC name of [1-dimethylboranyl-5-[phenyl(1H-pyrrol-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [1-dimethylboranyl-5-[phenyl(1H-pyrrol-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone (CID 11199842) is [1-dimethylboranyl-5-[phenyl(1H-pyrrol-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [1-dimethylboranyl-5-[phenyl(1H-pyrrol-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [1-dimethylboranyl-5-[phenyl(1H-pyrrol-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone is CB(C)n1c(C(=O)c2ccc(C)cc2)ccc1C(c1ccccc1)c1ccc[nH]1.
What is the InChIKey of [1-dimethylboranyl-5-[phenyl(1H-pyrrol-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone?
The InChIKey is MVBNJRJEBNBLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BN2O/c1-18-11-13-20(14-12-18)25(29)23-16-15-22(28(23)26(2)3)24(21-10-7-17-27-21)19-8-5-4-6-9-19/h4-17,24,27H,1-3H3.
What are the key properties of [1-dimethylboranyl-5-[phenyl(1H-pyrrol-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone?
[1-dimethylboranyl-5-[phenyl(1H-pyrrol-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone has a molecular weight of 380.30 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-dimethylboranyl-5-[phenyl(1H-pyrrol-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 11199842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).