2-[4-[4-[1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-2-oxo-1,3,2λ5-benzodiazaphosphol-2-yl]phenyl]phenyl]-1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-1,3,2λ5-benzodiazaphosphole 2-oxide

C60H60N4O2P2 — CID 58399850

IUPAC2-[4-[4-[1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-2-oxo-1,3,2λ5-benzodiazaphosphol-2-yl]phenyl]phenyl]-1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-1,3,2λ5-benzodiazaphosphole 2-oxide
SMILESCc1cc(C)cc(N2c3cc(C)c(C)cc3N(c3cc(C)cc(C)c3)P2(=O)c2ccc(-c3ccc(P4(=O)N(c5cc(C)cc(C)c5)c5cc(C)c(C)cc5N4c4cc(C)cc(C)c4)cc3)cc2)c1
InChIInChI=1S/C60H60N4O2P2/c1-37-21-38(2)26-51(25-37)61-57-33-45(9)46(10)34-58(57)62(52-27-39(3)22-40(4)28-52)67(61,65)55-17-13-49(14-18-55)50-15-19-56(20-16-50)68(66)63(53-29-41(5)23-42(6)30-53)59-35-47(11)48(12)36-60(59)64(68)54-31-43(7)24-44(8)32-54/h13-36H,1-12H3
InChIKeyKTIFOAKHYFIMLQ-UHFFFAOYSA-N
MW931.11 g/mol
LogP16.67
Rot. Bonds7

About 2-[4-[4-[1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-2-oxo-1,3,2λ5-benzodiazaphosphol-2-yl]phenyl]phenyl]-1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-1,3,2λ5-benzodiazaphosphole 2-oxide

2-[4-[4-[1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-2-oxo-1,3,2λ5-benzodiazaphosphol-2-yl]phenyl]phenyl]-1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-1,3,2λ5-benzodiazaphosphole 2-oxide (PubChem CID 58399850) has the molecular formula C60H60N4O2P2 and a molecular weight of 931.11 g/mol. Its IUPAC name is 2-[4-[4-[1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-2-oxo-1,3,2λ5-benzodiazaphosphol-2-yl]phenyl]phenyl]-1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-1,3,2λ5-benzodiazaphosphole 2-oxide.

Molecular Properties

Compound Name2-[4-[4-[1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-2-oxo-1,3,2λ5-benzodiazaphosphol-2-yl]phenyl]phenyl]-1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-1,3,2λ5-benzodiazaphosphole 2-oxide
PubChem CID58399850
Molecular FormulaC60H60N4O2P2
Molecular Weight931.11 g/mol
Exact Mass930.42
IUPAC Name2-[4-[4-[1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-2-oxo-1,3,2λ5-benzodiazaphosphol-2-yl]phenyl]phenyl]-1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-1,3,2λ5-benzodiazaphosphole 2-oxide
SMILESCc1cc(C)cc(N2c3cc(C)c(C)cc3N(c3cc(C)cc(C)c3)P2(=O)c2ccc(-c3ccc(P4(=O)N(c5cc(C)cc(C)c5)c5cc(C)c(C)cc5N4c4cc(C)cc(C)c4)cc3)cc2)c1
InChIInChI=1S/C60H60N4O2P2/c1-37-21-38(2)26-51(25-37)61-57-33-45(9)46(10)34-58(57)62(52-27-39(3)22-40(4)28-52)67(61,65)55-17-13-49(14-18-55)50-15-19-56(20-16-50)68(66)63(53-29-41(5)23-42(6)30-53)59-35-47(11)48(12)36-60(59)64(68)54-31-43(7)24-44(8)32-54/h13-36H,1-12H3
InChIKeyKTIFOAKHYFIMLQ-UHFFFAOYSA-N
XLogP16.67
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.11
LogP ≤ 516.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-2-oxo-1,3,2λ5-benzodiazaphosphol-2-yl]phenyl]phenyl]-1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-1,3,2λ5-benzodiazaphosphole 2-oxide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-2-oxo-1,3,2λ5-benzodiazaphosphol-2-yl]phenyl]phenyl]-1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-1,3,2λ5-benzodiazaphosphole 2-oxide?
The IUPAC name of 2-[4-[4-[1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-2-oxo-1,3,2λ5-benzodiazaphosphol-2-yl]phenyl]phenyl]-1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-1,3,2λ5-benzodiazaphosphole 2-oxide (CID 58399850) is 2-[4-[4-[1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-2-oxo-1,3,2λ5-benzodiazaphosphol-2-yl]phenyl]phenyl]-1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-1,3,2λ5-benzodiazaphosphole 2-oxide.
What is the SMILES notation for 2-[4-[4-[1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-2-oxo-1,3,2λ5-benzodiazaphosphol-2-yl]phenyl]phenyl]-1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-1,3,2λ5-benzodiazaphosphole 2-oxide?
The canonical SMILES for 2-[4-[4-[1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-2-oxo-1,3,2λ5-benzodiazaphosphol-2-yl]phenyl]phenyl]-1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-1,3,2λ5-benzodiazaphosphole 2-oxide is Cc1cc(C)cc(N2c3cc(C)c(C)cc3N(c3cc(C)cc(C)c3)P2(=O)c2ccc(-c3ccc(P4(=O)N(c5cc(C)cc(C)c5)c5cc(C)c(C)cc5N4c4cc(C)cc(C)c4)cc3)cc2)c1.
What is the InChIKey of 2-[4-[4-[1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-2-oxo-1,3,2λ5-benzodiazaphosphol-2-yl]phenyl]phenyl]-1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-1,3,2λ5-benzodiazaphosphole 2-oxide?
The InChIKey is KTIFOAKHYFIMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H60N4O2P2/c1-37-21-38(2)26-51(25-37)61-57-33-45(9)46(10)34-58(57)62(52-27-39(3)22-40(4)28-52)67(61,65)55-17-13-49(14-18-55)50-15-19-56(20-16-50)68(66)63(53-29-41(5)23-42(6)30-53)59-35-47(11)48(12)36-60(59)64(68)54-31-43(7)24-44(8)32-54/h13-36H,1-12H3.
What are the key properties of 2-[4-[4-[1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-2-oxo-1,3,2λ5-benzodiazaphosphol-2-yl]phenyl]phenyl]-1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-1,3,2λ5-benzodiazaphosphole 2-oxide?
2-[4-[4-[1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-2-oxo-1,3,2λ5-benzodiazaphosphol-2-yl]phenyl]phenyl]-1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-1,3,2λ5-benzodiazaphosphole 2-oxide has a molecular weight of 931.11 g/mol, XLogP of 16.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-2-oxo-1,3,2λ5-benzodiazaphosphol-2-yl]phenyl]phenyl]-1,3-bis(3,5-dimethylphenyl)-5,6-dimethyl-1,3,2λ5-benzodiazaphosphole 2-oxide is sourced from PubChem (CID 58399850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).