[2-(5-bromopentyl)-5-diphenylphosphanyl-9,9-dimethyl-7-pentylxanthen-4-yl]-diphenylphosphane

C49H51BrOP2 — CID 87930200

IUPAC[2-(5-bromopentyl)-5-diphenylphosphanyl-9,9-dimethyl-7-pentylxanthen-4-yl]-diphenylphosphane
SMILESCCCCCc1cc(P(c2ccccc2)c2ccccc2)c2c(c1)C(C)(C)c1cc(CCCCCBr)cc(P(c3ccccc3)c3ccccc3)c1O2
InChIInChI=1S/C49H51BrOP2/c1-4-5-11-22-37-33-43-47(45(35-37)52(39-24-13-6-14-25-39)40-26-15-7-16-27-40)51-48-44(49(43,2)3)34-38(23-12-10-21-32-50)36-46(48)53(41-28-17-8-18-29-41)42-30-19-9-20-31-42/h6-9,13-20,24-31,33-36H,4-5,10-12,21-23,32H2,1-3H3
InChIKeyVLYPXIPQBRMREQ-UHFFFAOYSA-N
MW797.80 g/mol
LogP11.48
Rot. Bonds15

About [2-(5-bromopentyl)-5-diphenylphosphanyl-9,9-dimethyl-7-pentylxanthen-4-yl]-diphenylphosphane

[2-(5-bromopentyl)-5-diphenylphosphanyl-9,9-dimethyl-7-pentylxanthen-4-yl]-diphenylphosphane (PubChem CID 87930200) has the molecular formula C49H51BrOP2 and a molecular weight of 797.80 g/mol. Its IUPAC name is [2-(5-bromopentyl)-5-diphenylphosphanyl-9,9-dimethyl-7-pentylxanthen-4-yl]-diphenylphosphane.

Molecular Properties

Compound Name[2-(5-bromopentyl)-5-diphenylphosphanyl-9,9-dimethyl-7-pentylxanthen-4-yl]-diphenylphosphane
PubChem CID87930200
Molecular FormulaC49H51BrOP2
Molecular Weight797.80 g/mol
Exact Mass796.26
IUPAC Name[2-(5-bromopentyl)-5-diphenylphosphanyl-9,9-dimethyl-7-pentylxanthen-4-yl]-diphenylphosphane
SMILESCCCCCc1cc(P(c2ccccc2)c2ccccc2)c2c(c1)C(C)(C)c1cc(CCCCCBr)cc(P(c3ccccc3)c3ccccc3)c1O2
InChIInChI=1S/C49H51BrOP2/c1-4-5-11-22-37-33-43-47(45(35-37)52(39-24-13-6-14-25-39)40-26-15-7-16-27-40)51-48-44(49(43,2)3)34-38(23-12-10-21-32-50)36-46(48)53(41-28-17-8-18-29-41)42-30-19-9-20-31-42/h6-9,13-20,24-31,33-36H,4-5,10-12,21-23,32H2,1-3H3
InChIKeyVLYPXIPQBRMREQ-UHFFFAOYSA-N
XLogP11.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.80
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromopentyl)-7-hexyl-9,9-dimethylxanthene
CID 86046550
2-(5-bromopentyl)-9,9-dimethyl-7-pentylxanthene
CID 157482331
(2-pentylphenyl)-diphenylphosphane
CID 22731138
2-bromo-7-hexyl-9,9-dimethylfluorene
CID 130398311
2-octylazulene
CID 101406191
octacosylbenzene
CID 14228596
octylbenzene
CID 16607
octaoctacontylbenzene
CID 165359374
pentadecane;pentadecylbenzene
CID 174970881
pentanonacontylbenzene
CID 165359347
(3-methoxyphenyl)-[5-[(3-methoxyphenyl)-phenylphosphanyl]-9,9-dimethylxanthen-4-yl]-phenylphosphane
CID 138732432
2-pentylanthracene-9,10-dione;triphenylphosphane
CID 159934357

Frequently Asked Questions

What is the IUPAC name of [2-(5-bromopentyl)-5-diphenylphosphanyl-9,9-dimethyl-7-pentylxanthen-4-yl]-diphenylphosphane?
The IUPAC name of [2-(5-bromopentyl)-5-diphenylphosphanyl-9,9-dimethyl-7-pentylxanthen-4-yl]-diphenylphosphane (CID 87930200) is [2-(5-bromopentyl)-5-diphenylphosphanyl-9,9-dimethyl-7-pentylxanthen-4-yl]-diphenylphosphane.
What is the SMILES notation for [2-(5-bromopentyl)-5-diphenylphosphanyl-9,9-dimethyl-7-pentylxanthen-4-yl]-diphenylphosphane?
The canonical SMILES for [2-(5-bromopentyl)-5-diphenylphosphanyl-9,9-dimethyl-7-pentylxanthen-4-yl]-diphenylphosphane is CCCCCc1cc(P(c2ccccc2)c2ccccc2)c2c(c1)C(C)(C)c1cc(CCCCCBr)cc(P(c3ccccc3)c3ccccc3)c1O2.
What is the InChIKey of [2-(5-bromopentyl)-5-diphenylphosphanyl-9,9-dimethyl-7-pentylxanthen-4-yl]-diphenylphosphane?
The InChIKey is VLYPXIPQBRMREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51BrOP2/c1-4-5-11-22-37-33-43-47(45(35-37)52(39-24-13-6-14-25-39)40-26-15-7-16-27-40)51-48-44(49(43,2)3)34-38(23-12-10-21-32-50)36-46(48)53(41-28-17-8-18-29-41)42-30-19-9-20-31-42/h6-9,13-20,24-31,33-36H,4-5,10-12,21-23,32H2,1-3H3.
What are the key properties of [2-(5-bromopentyl)-5-diphenylphosphanyl-9,9-dimethyl-7-pentylxanthen-4-yl]-diphenylphosphane?
[2-(5-bromopentyl)-5-diphenylphosphanyl-9,9-dimethyl-7-pentylxanthen-4-yl]-diphenylphosphane has a molecular weight of 797.80 g/mol, XLogP of 11.48, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromopentyl)-5-diphenylphosphanyl-9,9-dimethyl-7-pentylxanthen-4-yl]-diphenylphosphane is sourced from PubChem (CID 87930200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).