N-bis(2,3,4,5,6-pentamethylphenyl)phosphoryl-4,5-dimethyl-1,2-oxazol-3-amine

C27H37N2O2P — CID 18739838

IUPACN-bis(2,3,4,5,6-pentamethylphenyl)phosphoryl-4,5-dimethyl-1,2-oxazol-3-amine
SMILESCc1onc(NP(=O)(c2c(C)c(C)c(C)c(C)c2C)c2c(C)c(C)c(C)c(C)c2C)c1C
InChIInChI=1S/C27H37N2O2P/c1-13-15(3)19(7)25(20(8)16(13)4)32(30,29-27-23(11)24(12)31-28-27)26-21(9)17(5)14(2)18(6)22(26)10/h1-12H3,(H,28,29,30)
InChIKeyXPDQKGFCHWQMED-UHFFFAOYSA-N
MW452.58 g/mol
LogP6.72
Rot. Bonds4

About N-bis(2,3,4,5,6-pentamethylphenyl)phosphoryl-4,5-dimethyl-1,2-oxazol-3-amine

N-bis(2,3,4,5,6-pentamethylphenyl)phosphoryl-4,5-dimethyl-1,2-oxazol-3-amine (PubChem CID 18739838) has the molecular formula C27H37N2O2P and a molecular weight of 452.58 g/mol. Its IUPAC name is N-bis(2,3,4,5,6-pentamethylphenyl)phosphoryl-4,5-dimethyl-1,2-oxazol-3-amine.

Molecular Properties

Compound NameN-bis(2,3,4,5,6-pentamethylphenyl)phosphoryl-4,5-dimethyl-1,2-oxazol-3-amine
PubChem CID18739838
Molecular FormulaC27H37N2O2P
Molecular Weight452.58 g/mol
Exact Mass452.26
IUPAC NameN-bis(2,3,4,5,6-pentamethylphenyl)phosphoryl-4,5-dimethyl-1,2-oxazol-3-amine
SMILESCc1onc(NP(=O)(c2c(C)c(C)c(C)c(C)c2C)c2c(C)c(C)c(C)c(C)c2C)c1C
InChIInChI=1S/C27H37N2O2P/c1-13-15(3)19(7)25(20(8)16(13)4)32(30,29-27-23(11)24(12)31-28-27)26-21(9)17(5)14(2)18(6)22(26)10/h1-12H3,(H,28,29,30)
InChIKeyXPDQKGFCHWQMED-UHFFFAOYSA-N
XLogP6.72
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-bis(2,3,4,5,6-pentamethylphenyl)phosphoryl-4,5-dimethyl-1,2-oxazol-3-amine?
The IUPAC name of N-bis(2,3,4,5,6-pentamethylphenyl)phosphoryl-4,5-dimethyl-1,2-oxazol-3-amine (CID 18739838) is N-bis(2,3,4,5,6-pentamethylphenyl)phosphoryl-4,5-dimethyl-1,2-oxazol-3-amine.
What is the SMILES notation for N-bis(2,3,4,5,6-pentamethylphenyl)phosphoryl-4,5-dimethyl-1,2-oxazol-3-amine?
The canonical SMILES for N-bis(2,3,4,5,6-pentamethylphenyl)phosphoryl-4,5-dimethyl-1,2-oxazol-3-amine is Cc1onc(NP(=O)(c2c(C)c(C)c(C)c(C)c2C)c2c(C)c(C)c(C)c(C)c2C)c1C.
What is the InChIKey of N-bis(2,3,4,5,6-pentamethylphenyl)phosphoryl-4,5-dimethyl-1,2-oxazol-3-amine?
The InChIKey is XPDQKGFCHWQMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N2O2P/c1-13-15(3)19(7)25(20(8)16(13)4)32(30,29-27-23(11)24(12)31-28-27)26-21(9)17(5)14(2)18(6)22(26)10/h1-12H3,(H,28,29,30).
What are the key properties of N-bis(2,3,4,5,6-pentamethylphenyl)phosphoryl-4,5-dimethyl-1,2-oxazol-3-amine?
N-bis(2,3,4,5,6-pentamethylphenyl)phosphoryl-4,5-dimethyl-1,2-oxazol-3-amine has a molecular weight of 452.58 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-bis(2,3,4,5,6-pentamethylphenyl)phosphoryl-4,5-dimethyl-1,2-oxazol-3-amine is sourced from PubChem (CID 18739838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).