3-isocyano-4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-amine

C25H21N3 — CID 123203445

IUPAC3-isocyano-4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-amine
SMILES[C-]#[N+]c1c(-c2ccccc2)c(-c2ccccc2)n(CCc2ccccc2)c1N
InChIInChI=1S/C25H21N3/c1-27-23-22(20-13-7-3-8-14-20)24(21-15-9-4-10-16-21)28(25(23)26)18-17-19-11-5-2-6-12-19/h2-16H,17-18,26H2
InChIKeyDXLKVVUUFTWNNO-UHFFFAOYSA-N
MW363.46 g/mol
LogP6.20
Rot. Bonds5

About 3-isocyano-4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-amine

3-isocyano-4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-amine (PubChem CID 123203445) has the molecular formula C25H21N3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-isocyano-4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-amine.

Molecular Properties

Compound Name3-isocyano-4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-amine
PubChem CID123203445
Molecular FormulaC25H21N3
Molecular Weight363.46 g/mol
Exact Mass363.17
IUPAC Name3-isocyano-4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-amine
SMILES[C-]#[N+]c1c(-c2ccccc2)c(-c2ccccc2)n(CCc2ccccc2)c1N
InChIInChI=1S/C25H21N3/c1-27-23-22(20-13-7-3-8-14-20)24(21-15-9-4-10-16-21)28(25(23)26)18-17-19-11-5-2-6-12-19/h2-16H,17-18,26H2
InChIKeyDXLKVVUUFTWNNO-UHFFFAOYSA-N
XLogP6.20
TPSA35.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-phenylethyl)-1,2,4-triazole-3,5-diamine
CID 175917505
4-amino-3-(2-phenylethyl)quinazolin-2-one
CID 122714244
1-benzyl-3-[4-(1-benzyl-2-phenylindol-3-yl)phenyl]-2-phenylindole
CID 86235085
6-amino-5-bromo-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 17333776
1-[2-(3-fluorophenyl)ethyl]-2-methyl-4,5-diphenylpyrrole-3-carboxamide
CID 3814503
4,5-diphenyl-2-(2-phenylethyl)triazole
CID 102048499
2-[4-imino-5,6-diphenyl-7-(2-phenylethyl)pyrrolo[2,3-d]pyrimidin-3-yl]ethanol
CID 50985820
3-benzyl-5-phenyl-4-(2-phenylethyl)-1,2,4-triazole
CID 86058172
4-methyl-5-phenyl-1-(2-phenylethyl)pyrazole
CID 13353365
4,6-diphenyl-1-(2-phenylethyl)pyridin-2-one
CID 71326926
4-phenyl-1-(2-phenylethyl)imidazol-2-amine
CID 154638135
3-methyl-2-phenyl-5-(2-phenylethyl)imidazol-4-amine
CID 62879904

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-amine?
The IUPAC name of 3-isocyano-4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-amine (CID 123203445) is 3-isocyano-4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-amine.
What is the SMILES notation for 3-isocyano-4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-amine?
The canonical SMILES for 3-isocyano-4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-amine is [C-]#[N+]c1c(-c2ccccc2)c(-c2ccccc2)n(CCc2ccccc2)c1N.
What is the InChIKey of 3-isocyano-4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-amine?
The InChIKey is DXLKVVUUFTWNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3/c1-27-23-22(20-13-7-3-8-14-20)24(21-15-9-4-10-16-21)28(25(23)26)18-17-19-11-5-2-6-12-19/h2-16H,17-18,26H2.
What are the key properties of 3-isocyano-4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-amine?
3-isocyano-4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-amine has a molecular weight of 363.46 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-4,5-diphenyl-1-(2-phenylethyl)pyrrol-2-amine is sourced from PubChem (CID 123203445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).