2-isocyano-5-phenyl-1,3-di(propan-2-yl)benzene

C19H21N — CID 139123948

IUPAC2-isocyano-5-phenyl-1,3-di(propan-2-yl)benzene
SMILES[C-]#[N+]c1c(C(C)C)cc(-c2ccccc2)cc1C(C)C
InChIInChI=1S/C19H21N/c1-13(2)17-11-16(15-9-7-6-8-10-15)12-18(14(3)4)19(17)20-5/h6-14H,1-4H3
InChIKeyAVVZEPNFYMYNJT-UHFFFAOYSA-N
MW263.38 g/mol
LogP6.15
Rot. Bonds3

About 2-isocyano-5-phenyl-1,3-di(propan-2-yl)benzene

2-isocyano-5-phenyl-1,3-di(propan-2-yl)benzene (PubChem CID 139123948) has the molecular formula C19H21N and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-isocyano-5-phenyl-1,3-di(propan-2-yl)benzene.

Molecular Properties

Compound Name2-isocyano-5-phenyl-1,3-di(propan-2-yl)benzene
PubChem CID139123948
Molecular FormulaC19H21N
Molecular Weight263.38 g/mol
Exact Mass263.17
IUPAC Name2-isocyano-5-phenyl-1,3-di(propan-2-yl)benzene
SMILES[C-]#[N+]c1c(C(C)C)cc(-c2ccccc2)cc1C(C)C
InChIInChI=1S/C19H21N/c1-13(2)17-11-16(15-9-7-6-8-10-15)12-18(14(3)4)19(17)20-5/h6-14H,1-4H3
InChIKeyAVVZEPNFYMYNJT-UHFFFAOYSA-N
XLogP6.15
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.38
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isocyano-5-phenyl-1,3-di(propan-2-yl)benzene?
The IUPAC name of 2-isocyano-5-phenyl-1,3-di(propan-2-yl)benzene (CID 139123948) is 2-isocyano-5-phenyl-1,3-di(propan-2-yl)benzene.
What is the SMILES notation for 2-isocyano-5-phenyl-1,3-di(propan-2-yl)benzene?
The canonical SMILES for 2-isocyano-5-phenyl-1,3-di(propan-2-yl)benzene is [C-]#[N+]c1c(C(C)C)cc(-c2ccccc2)cc1C(C)C.
What is the InChIKey of 2-isocyano-5-phenyl-1,3-di(propan-2-yl)benzene?
The InChIKey is AVVZEPNFYMYNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N/c1-13(2)17-11-16(15-9-7-6-8-10-15)12-18(14(3)4)19(17)20-5/h6-14H,1-4H3.
What are the key properties of 2-isocyano-5-phenyl-1,3-di(propan-2-yl)benzene?
2-isocyano-5-phenyl-1,3-di(propan-2-yl)benzene has a molecular weight of 263.38 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-5-phenyl-1,3-di(propan-2-yl)benzene is sourced from PubChem (CID 139123948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).