4,8-bis(4-diphenylphosphorylphenyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole

C46H34N2O4P2 — CID 122207844

IUPAC4,8-bis(4-diphenylphosphorylphenyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
SMILESCc1nc2c(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)c3oc(C)nc3c(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)c2o1
InChIInChI=1S/C46H34N2O4P2/c1-31-47-43-41(33-23-27-39(28-24-33)53(49,35-15-7-3-8-16-35)36-17-9-4-10-18-36)46-44(48-32(2)52-46)42(45(43)51-31)34-25-29-40(30-26-34)54(50,37-19-11-5-12-20-37)38-21-13-6-14-22-38/h3-30H,1-2H3
InChIKeySXZINUFSZYRPOD-UHFFFAOYSA-N
MW740.74 g/mol
LogP9.20
Rot. Bonds8

About 4,8-bis(4-diphenylphosphorylphenyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole

4,8-bis(4-diphenylphosphorylphenyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole (PubChem CID 122207844) has the molecular formula C46H34N2O4P2 and a molecular weight of 740.74 g/mol. Its IUPAC name is 4,8-bis(4-diphenylphosphorylphenyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole.

Molecular Properties

Compound Name4,8-bis(4-diphenylphosphorylphenyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
PubChem CID122207844
Molecular FormulaC46H34N2O4P2
Molecular Weight740.74 g/mol
Exact Mass740.20
IUPAC Name4,8-bis(4-diphenylphosphorylphenyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
SMILESCc1nc2c(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)c3oc(C)nc3c(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)c2o1
InChIInChI=1S/C46H34N2O4P2/c1-31-47-43-41(33-23-27-39(28-24-33)53(49,35-15-7-3-8-16-35)36-17-9-4-10-18-36)46-44(48-32(2)52-46)42(45(43)51-31)34-25-29-40(30-26-34)54(50,37-19-11-5-12-20-37)38-21-13-6-14-22-38/h3-30H,1-2H3
InChIKeySXZINUFSZYRPOD-UHFFFAOYSA-N
XLogP9.20
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.74
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,8-bis(4-diphenylphosphorylphenyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole 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

1-(4-diphenylphosphorylphenyl)-4-methylbenzene
CID 11233983
9-phenyl-10-[4-[phenyl-(4-phenylphenyl)phosphoryl]phenyl]anthracene
CID 166031061
2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 140901969
5-(4-diphenylphosphorylphenyl)-10-phenylpyrido[2,3-g]quinoline
CID 118633176
4-diphenylphosphoryl-5-ethyl-2-methyl-1,3-oxazole
CID 101350621
4-diphenylphosphoryl-N,2-dimethyl-1,3-oxazol-5-amine
CID 21179104
4-diphenylphosphoryl-N,N,2-trimethyl-1,3-oxazol-5-amine
CID 21179105
3-(4-diphenylphosphorylphenyl)pyridine
CID 118672824
9-anthracen-9-yl-10-(4-diphenylphosphorylphenyl)anthracene
CID 122597792
1,3-bis(4-diphenylphosphorylphenyl)benzene
CID 102485161
diphenylphosphorylbenzene;terbium
CID 86595283
4-diphenylphosphoryl-5-methyl-2-phenyl-1,3-oxazole
CID 11078866

Frequently Asked Questions

What is the IUPAC name of 4,8-bis(4-diphenylphosphorylphenyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
The IUPAC name of 4,8-bis(4-diphenylphosphorylphenyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole (CID 122207844) is 4,8-bis(4-diphenylphosphorylphenyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole.
What is the SMILES notation for 4,8-bis(4-diphenylphosphorylphenyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
The canonical SMILES for 4,8-bis(4-diphenylphosphorylphenyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole is Cc1nc2c(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)c3oc(C)nc3c(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)c2o1.
What is the InChIKey of 4,8-bis(4-diphenylphosphorylphenyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
The InChIKey is SXZINUFSZYRPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N2O4P2/c1-31-47-43-41(33-23-27-39(28-24-33)53(49,35-15-7-3-8-16-35)36-17-9-4-10-18-36)46-44(48-32(2)52-46)42(45(43)51-31)34-25-29-40(30-26-34)54(50,37-19-11-5-12-20-37)38-21-13-6-14-22-38/h3-30H,1-2H3.
What are the key properties of 4,8-bis(4-diphenylphosphorylphenyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole?
4,8-bis(4-diphenylphosphorylphenyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole has a molecular weight of 740.74 g/mol, XLogP of 9.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis(4-diphenylphosphorylphenyl)-2,6-dimethyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole is sourced from PubChem (CID 122207844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).