1-[bis(aziridin-1-yl)phosphoryl]aziridine;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone

C28H33N3O3P2 — CID 22373905

IUPAC1-[bis(aziridin-1-yl)phosphoryl]aziridine;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1.O=P(N1CC1)(N1CC1)N1CC1
InChIInChI=1S/C22H21O2P.C6H12N3OP/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20;10-11(7-1-2-7,8-3-4-8)9-5-6-9/h4-15H,1-3H3;1-6H2
InChIKeyGFTZLDRKVPIMHW-UHFFFAOYSA-N
MW521.54 g/mol
LogP4.81
Rot. Bonds7

About 1-[bis(aziridin-1-yl)phosphoryl]aziridine;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone

1-[bis(aziridin-1-yl)phosphoryl]aziridine;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone (PubChem CID 22373905) has the molecular formula C28H33N3O3P2 and a molecular weight of 521.54 g/mol. Its IUPAC name is 1-[bis(aziridin-1-yl)phosphoryl]aziridine;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Name1-[bis(aziridin-1-yl)phosphoryl]aziridine;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone
PubChem CID22373905
Molecular FormulaC28H33N3O3P2
Molecular Weight521.54 g/mol
Exact Mass521.20
IUPAC Name1-[bis(aziridin-1-yl)phosphoryl]aziridine;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1.O=P(N1CC1)(N1CC1)N1CC1
InChIInChI=1S/C22H21O2P.C6H12N3OP/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20;10-11(7-1-2-7,8-3-4-8)9-5-6-9/h4-15H,1-3H3;1-6H2
InChIKeyGFTZLDRKVPIMHW-UHFFFAOYSA-N
XLogP4.81
TPSA60.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(aziridin-1-yl)phosphoryl]aziridine;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone?
The IUPAC name of 1-[bis(aziridin-1-yl)phosphoryl]aziridine;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone (CID 22373905) is 1-[bis(aziridin-1-yl)phosphoryl]aziridine;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for 1-[bis(aziridin-1-yl)phosphoryl]aziridine;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone?
The canonical SMILES for 1-[bis(aziridin-1-yl)phosphoryl]aziridine;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone is Cc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1.O=P(N1CC1)(N1CC1)N1CC1.
What is the InChIKey of 1-[bis(aziridin-1-yl)phosphoryl]aziridine;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone?
The InChIKey is GFTZLDRKVPIMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21O2P.C6H12N3OP/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20;10-11(7-1-2-7,8-3-4-8)9-5-6-9/h4-15H,1-3H3;1-6H2.
What are the key properties of 1-[bis(aziridin-1-yl)phosphoryl]aziridine;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone?
1-[bis(aziridin-1-yl)phosphoryl]aziridine;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone has a molecular weight of 521.54 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(aziridin-1-yl)phosphoryl]aziridine;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 22373905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).