2,5-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-2,5-diaza-1,4-diphosphabicyclo[2.1.0]pentan-3-one

C49H50N2OP2 — CID 122363787

IUPAC2,5-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-2,5-diaza-1,4-diphosphabicyclo[2.1.0]pentan-3-one
SMILESCc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2-n2c(=O)p3n(-c4c(-c5c(C)cc(C)cc5C)cccc4-c4c(C)cc(C)cc4C)p23)c(C)c1
InChIInChI=1S/C49H50N2OP2/c1-27-19-31(5)43(32(6)20-27)39-15-13-16-40(44-33(7)21-28(2)22-34(44)8)47(39)50-49(52)53-51(54(50)53)48-41(45-35(9)23-29(3)24-36(45)10)17-14-18-42(48)46-37(11)25-30(4)26-38(46)12/h13-26H,1-12H3
InChIKeyWTLVVDJIAUAIRX-UHFFFAOYSA-N
MW744.90 g/mol
LogP14.16
Rot. Bonds6

About 2,5-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-2,5-diaza-1,4-diphosphabicyclo[2.1.0]pentan-3-one

2,5-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-2,5-diaza-1,4-diphosphabicyclo[2.1.0]pentan-3-one (PubChem CID 122363787) has the molecular formula C49H50N2OP2 and a molecular weight of 744.90 g/mol. Its IUPAC name is 2,5-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-2,5-diaza-1,4-diphosphabicyclo[2.1.0]pentan-3-one.

Molecular Properties

Compound Name2,5-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-2,5-diaza-1,4-diphosphabicyclo[2.1.0]pentan-3-one
PubChem CID122363787
Molecular FormulaC49H50N2OP2
Molecular Weight744.90 g/mol
Exact Mass744.34
IUPAC Name2,5-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-2,5-diaza-1,4-diphosphabicyclo[2.1.0]pentan-3-one
SMILESCc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2-n2c(=O)p3n(-c4c(-c5c(C)cc(C)cc5C)cccc4-c4c(C)cc(C)cc4C)p23)c(C)c1
InChIInChI=1S/C49H50N2OP2/c1-27-19-31(5)43(32(6)20-27)39-15-13-16-40(44-33(7)21-28(2)22-34(44)8)47(39)50-49(52)53-51(54(50)53)48-41(45-35(9)23-29(3)24-36(45)10)17-14-18-42(48)46-37(11)25-30(4)26-38(46)12/h13-26H,1-12H3
InChIKeyWTLVVDJIAUAIRX-UHFFFAOYSA-N
XLogP14.16
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.90
LogP ≤ 514.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,5-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-2,5-diaza-1,4-diphosphabicyclo[2.1.0]pentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 137158148
CID 137158148
2,6-bis(2,4,6-trimethylphenyl)benzeneselenolate
CID 132518583
CID 134905872
CID 134905872
2-[2-[[2,6-bis(2,4,6-trimethylphenyl)phenyl]ditellanyl]-3-(2,4,6-trimethylphenyl)phenyl]-1,3,5-trimethylbenzene
CID 101453137
bis([2,6-bis(2,4,6-trimethylphenyl)phenyl]azanide);nickel(2+)
CID 139137061
benzene;tetrakis([2,6-bis(2,4,6-trimethylphenyl)phenyl]azanide);bis(manganese(2+))
CID 139162852
CID 6394929
CID 6394929
1-[2,6-bis(2,4,6-trimethylphenyl)phenyl]-2,3-diphenylphosphirene
CID 101269053
2,6-bis(2,4,6-trimethylphenyl)benzoate
CID 102375892
CID 139248972
CID 139248972
1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-4,5-dihydroimidazol-1-ium
CID 122234543
5-fluoro-1,3-dimethylfluoren-9-one
CID 82579551

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-2,5-diaza-1,4-diphosphabicyclo[2.1.0]pentan-3-one?
The IUPAC name of 2,5-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-2,5-diaza-1,4-diphosphabicyclo[2.1.0]pentan-3-one (CID 122363787) is 2,5-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-2,5-diaza-1,4-diphosphabicyclo[2.1.0]pentan-3-one.
What is the SMILES notation for 2,5-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-2,5-diaza-1,4-diphosphabicyclo[2.1.0]pentan-3-one?
The canonical SMILES for 2,5-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-2,5-diaza-1,4-diphosphabicyclo[2.1.0]pentan-3-one is Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2-n2c(=O)p3n(-c4c(-c5c(C)cc(C)cc5C)cccc4-c4c(C)cc(C)cc4C)p23)c(C)c1.
What is the InChIKey of 2,5-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-2,5-diaza-1,4-diphosphabicyclo[2.1.0]pentan-3-one?
The InChIKey is WTLVVDJIAUAIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50N2OP2/c1-27-19-31(5)43(32(6)20-27)39-15-13-16-40(44-33(7)21-28(2)22-34(44)8)47(39)50-49(52)53-51(54(50)53)48-41(45-35(9)23-29(3)24-36(45)10)17-14-18-42(48)46-37(11)25-30(4)26-38(46)12/h13-26H,1-12H3.
What are the key properties of 2,5-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-2,5-diaza-1,4-diphosphabicyclo[2.1.0]pentan-3-one?
2,5-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-2,5-diaza-1,4-diphosphabicyclo[2.1.0]pentan-3-one has a molecular weight of 744.90 g/mol, XLogP of 14.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-2,5-diaza-1,4-diphosphabicyclo[2.1.0]pentan-3-one is sourced from PubChem (CID 122363787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).