5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide

C33H26BrN2OP — CID 134535975

IUPAC5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
SMILESCC1(C)c2ccccc2-c2cccc(N3c4ccc(Br)cc4N(c4ccccc4)P3(=O)c3ccccc3)c21
InChIInChI=1S/C33H26BrN2OP/c1-33(2)28-18-10-9-16-26(28)27-17-11-19-30(32(27)33)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/h3-22H,1-2H3
InChIKeyDCZZPLYSBHYTHZ-UHFFFAOYSA-N
MW577.46 g/mol
LogP9.56
Rot. Bonds3

About 5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide

5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide (PubChem CID 134535975) has the molecular formula C33H26BrN2OP and a molecular weight of 577.46 g/mol. Its IUPAC name is 5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide.

Molecular Properties

Compound Name5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
PubChem CID134535975
Molecular FormulaC33H26BrN2OP
Molecular Weight577.46 g/mol
Exact Mass576.10
IUPAC Name5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
SMILESCC1(C)c2ccccc2-c2cccc(N3c4ccc(Br)cc4N(c4ccccc4)P3(=O)c3ccccc3)c21
InChIInChI=1S/C33H26BrN2OP/c1-33(2)28-18-10-9-16-26(28)27-17-11-19-30(32(27)33)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/h3-22H,1-2H3
InChIKeyDCZZPLYSBHYTHZ-UHFFFAOYSA-N
XLogP9.56
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.46
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-(9,9-dimethylfluoren-4-yl)-2,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
CID 134535812
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
N-(9,9-dimethylfluoren-4-yl)-2-oxo-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphol-5-amine
CID 146263481
5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2-benzodiazaphosphole
CID 155236903
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
3-fluoranthen-3-yl-1,2-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
CID 134535966
2-(3-bromophenyl)-9-(9,9-dimethylfluoren-1-yl)-6-phenylcarbazole
CID 118505946
2-bromo-7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 58939597
3-[9-(9,9-dimethylfluoren-1-yl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(9,9-dimethylfluoren-1-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 163519733
5-[3-(3,6-diphenylcarbazol-9-yl)-5-phenylphenyl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
CID 134535919
8-(9,9-dimethylfluoren-1-yl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 149368302
3-bromo-5,10-diphenylphenophosphazinine 10-oxide
CID 140919766

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?
The IUPAC name of 5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide (CID 134535975) is 5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide.
What is the SMILES notation for 5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?
The canonical SMILES for 5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide is CC1(C)c2ccccc2-c2cccc(N3c4ccc(Br)cc4N(c4ccccc4)P3(=O)c3ccccc3)c21.
What is the InChIKey of 5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?
The InChIKey is DCZZPLYSBHYTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26BrN2OP/c1-33(2)28-18-10-9-16-26(28)27-17-11-19-30(32(27)33)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/h3-22H,1-2H3.
What are the key properties of 5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?
5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide has a molecular weight of 577.46 g/mol, XLogP of 9.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide is sourced from PubChem (CID 134535975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).