5-bromo-2-cyclohexa-1,5-dien-1-yl-1-(9,9-dimethylfluoren-4-yl)-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide

C33H28BrN2OP — CID 155236868

IUPAC5-bromo-2-cyclohexa-1,5-dien-1-yl-1-(9,9-dimethylfluoren-4-yl)-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
SMILESCC1(C)c2ccccc2-c2c(N3c4ccc(Br)cc4N(c4ccccc4)P3(=O)C3=CCCC=C3)cccc21
InChIInChI=1S/C33H28BrN2OP/c1-33(2)27-17-10-9-16-26(27)32-28(33)18-11-19-30(32)36-29-21-20-23(34)22-31(29)35(24-12-5-3-6-13-24)38(36,37)25-14-7-4-8-15-25/h3,5-7,9-22H,4,8H2,1-2H3
InChIKeyFLUNGUHAZKWJFR-UHFFFAOYSA-N
MW579.48 g/mol
LogP10.47
Rot. Bonds3

About 5-bromo-2-cyclohexa-1,5-dien-1-yl-1-(9,9-dimethylfluoren-4-yl)-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide

5-bromo-2-cyclohexa-1,5-dien-1-yl-1-(9,9-dimethylfluoren-4-yl)-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide (PubChem CID 155236868) has the molecular formula C33H28BrN2OP and a molecular weight of 579.48 g/mol. Its IUPAC name is 5-bromo-2-cyclohexa-1,5-dien-1-yl-1-(9,9-dimethylfluoren-4-yl)-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide.

Molecular Properties

Compound Name5-bromo-2-cyclohexa-1,5-dien-1-yl-1-(9,9-dimethylfluoren-4-yl)-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
PubChem CID155236868
Molecular FormulaC33H28BrN2OP
Molecular Weight579.48 g/mol
Exact Mass578.11
IUPAC Name5-bromo-2-cyclohexa-1,5-dien-1-yl-1-(9,9-dimethylfluoren-4-yl)-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
SMILESCC1(C)c2ccccc2-c2c(N3c4ccc(Br)cc4N(c4ccccc4)P3(=O)C3=CCCC=C3)cccc21
InChIInChI=1S/C33H28BrN2OP/c1-33(2)27-17-10-9-16-26(27)32-28(33)18-11-19-30(32)36-29-21-20-23(34)22-31(29)35(24-12-5-3-6-13-24)38(36,37)25-14-7-4-8-15-25/h3,5-7,9-22H,4,8H2,1-2H3
InChIKeyFLUNGUHAZKWJFR-UHFFFAOYSA-N
XLogP10.47
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.48
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-bromo-2-cyclohexa-1,5-dien-1-yl-1-(9,9-dimethylfluoren-4-yl)-3-phenyl-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

Related Compounds

5-bromo-1-(9,9-dimethylfluoren-4-yl)-2,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
CID 134535812
5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
CID 134535975
N-(9,9-dimethylfluoren-4-yl)-2-oxo-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphol-5-amine
CID 146263481
N-(9,9-dimethylfluoren-4-yl)-2-oxo-1,2,3-triphenyl-N-(4-phenylphenyl)-1,3,2λ5-benzodiazaphosphol-5-amine
CID 134521867
5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2-benzodiazaphosphole
CID 155236903
4-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluorene
CID 166563569
3'-bromo-12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[3,4-dihydrofluorene-9,7'-indeno[1,2-a]carbazole]
CID 118613534
2-bromo-7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 58939597
1,3-bis(9,9-dimethylfluoren-2-yl)-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide
CID 142351739
2-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylacridine
CID 172991970
5,9-dibromo-12,12-dimethylindeno[1,2-a]fluoren-7-one
CID 126632998
2-bromo-9,9-dimethyl-10-phenyl-7-triphenylen-2-ylacridine
CID 171571853

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-cyclohexa-1,5-dien-1-yl-1-(9,9-dimethylfluoren-4-yl)-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?
The IUPAC name of 5-bromo-2-cyclohexa-1,5-dien-1-yl-1-(9,9-dimethylfluoren-4-yl)-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide (CID 155236868) is 5-bromo-2-cyclohexa-1,5-dien-1-yl-1-(9,9-dimethylfluoren-4-yl)-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide.
What is the SMILES notation for 5-bromo-2-cyclohexa-1,5-dien-1-yl-1-(9,9-dimethylfluoren-4-yl)-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?
The canonical SMILES for 5-bromo-2-cyclohexa-1,5-dien-1-yl-1-(9,9-dimethylfluoren-4-yl)-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide is CC1(C)c2ccccc2-c2c(N3c4ccc(Br)cc4N(c4ccccc4)P3(=O)C3=CCCC=C3)cccc21.
What is the InChIKey of 5-bromo-2-cyclohexa-1,5-dien-1-yl-1-(9,9-dimethylfluoren-4-yl)-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?
The InChIKey is FLUNGUHAZKWJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BrN2OP/c1-33(2)27-17-10-9-16-26(27)32-28(33)18-11-19-30(32)36-29-21-20-23(34)22-31(29)35(24-12-5-3-6-13-24)38(36,37)25-14-7-4-8-15-25/h3,5-7,9-22H,4,8H2,1-2H3.
What are the key properties of 5-bromo-2-cyclohexa-1,5-dien-1-yl-1-(9,9-dimethylfluoren-4-yl)-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?
5-bromo-2-cyclohexa-1,5-dien-1-yl-1-(9,9-dimethylfluoren-4-yl)-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide has a molecular weight of 579.48 g/mol, XLogP of 10.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-cyclohexa-1,5-dien-1-yl-1-(9,9-dimethylfluoren-4-yl)-3-phenyl-1,3,2λ5-benzodiazaphosphole 2-oxide is sourced from PubChem (CID 155236868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).