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

C33H26BrN2P — CID 155236903

IUPAC5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2-benzodiazaphosphole
SMILESCC1(C)c2ccccc2-c2cccc(N3c4ccc(Br)cc4N(c4ccccc4)P3c3ccccc3)c21
InChIInChI=1S/C33H26BrN2P/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)37(36)25-14-7-4-8-15-25/h3-22H,1-2H3
InChIKeyJZWFLWPKRALECR-UHFFFAOYSA-N
MW561.46 g/mol
LogP9.68
Rot. Bonds3

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

5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2-benzodiazaphosphole (PubChem CID 155236903) has the molecular formula C33H26BrN2P and a molecular weight of 561.46 g/mol. Its IUPAC name is 5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2-benzodiazaphosphole.

Molecular Properties

Compound Name5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2-benzodiazaphosphole
PubChem CID155236903
Molecular FormulaC33H26BrN2P
Molecular Weight561.46 g/mol
Exact Mass560.10
IUPAC Name5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2-benzodiazaphosphole
SMILESCC1(C)c2ccccc2-c2cccc(N3c4ccc(Br)cc4N(c4ccccc4)P3c3ccccc3)c21
InChIInChI=1S/C33H26BrN2P/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)37(36)25-14-7-4-8-15-25/h3-22H,1-2H3
InChIKeyJZWFLWPKRALECR-UHFFFAOYSA-N
XLogP9.68
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.46
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
CID 134535975
5-bromo-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,2-diphenyl-1,3,2-benzodiazaphosphole
CID 155236843
2-(3-bromophenyl)-9-(9,9-dimethylfluoren-1-yl)-6-phenylcarbazole
CID 118505946
5-bromo-1-(9,9-dimethylfluoren-4-yl)-2,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
CID 134535812
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
5,5,31,31-tetramethyl-15,21,36-triphenyl-15,21,36-triaza-1-phosphadecacyclo[18.14.1.13,33.02,14.04,12.06,11.016,35.022,34.024,32.025,30]hexatriaconta-2(14),3,6,8,10,12,16(35),17,19,22(34),23,25,27,29,32-pentadecaene
CID 134317509
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
2-(4-bromophenyl)-7-(9,9-dimethylfluoren-2-yl)-9-phenylcarbazole
CID 142754174
9-(9,9-dimethylfluoren-1-yl)-3-[9-(9,9-dimethylfluoren-1-yl)carbazol-3-yl]carbazole;4-[3-[9-[4-(3-phenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]benzonitrile;7-phenyl-5-(4-phenylphenyl)indolo[2,3-b]carbazole
CID 163701249
1-bromo-9,9-dimethylfluorene;fluoro(diphenyl)borane
CID 158899890
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2-benzodiazaphosphole?
The IUPAC name of 5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2-benzodiazaphosphole (CID 155236903) is 5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2-benzodiazaphosphole.
What is the SMILES notation for 5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2-benzodiazaphosphole?
The canonical SMILES for 5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2-benzodiazaphosphole is CC1(C)c2ccccc2-c2cccc(N3c4ccc(Br)cc4N(c4ccccc4)P3c3ccccc3)c21.
What is the InChIKey of 5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2-benzodiazaphosphole?
The InChIKey is JZWFLWPKRALECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26BrN2P/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)37(36)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-1,3,2-benzodiazaphosphole?
5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2-benzodiazaphosphole has a molecular weight of 561.46 g/mol, XLogP of 9.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(9,9-dimethylfluoren-1-yl)-2,3-diphenyl-1,3,2-benzodiazaphosphole is sourced from PubChem (CID 155236903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).