(7,8-dimethoxyphenanthren-2-yl)methyl-triphenylphosphanium bromide

C35H30BrO2P — CID 10674977

IUPAC(7,8-dimethoxyphenanthren-2-yl)methyl-triphenylphosphanium bromide
SMILESCOc1ccc2c(ccc3cc(C[P+](c4ccccc4)(c4ccccc4)c4ccccc4)ccc32)c1OC.[Br-]
InChIInChI=1S/C35H30O2P.BrH/c1-36-34-23-22-32-31-20-18-26(24-27(31)19-21-33(32)35(34)37-2)25-38(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30;/h3-24H,25H2,1-2H3;1H/q+1;/p-1
InChIKeyYOAZDXSLTPBFHD-UHFFFAOYSA-M
MW593.50 g/mol
LogP4.51
Rot. Bonds7

About (7,8-dimethoxyphenanthren-2-yl)methyl-triphenylphosphanium bromide

(7,8-dimethoxyphenanthren-2-yl)methyl-triphenylphosphanium bromide (PubChem CID 10674977) has the molecular formula C35H30BrO2P and a molecular weight of 593.50 g/mol. Its IUPAC name is (7,8-dimethoxyphenanthren-2-yl)methyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name(7,8-dimethoxyphenanthren-2-yl)methyl-triphenylphosphanium bromide
PubChem CID10674977
Molecular FormulaC35H30BrO2P
Molecular Weight593.50 g/mol
Exact Mass592.12
IUPAC Name(7,8-dimethoxyphenanthren-2-yl)methyl-triphenylphosphanium bromide
SMILESCOc1ccc2c(ccc3cc(C[P+](c4ccccc4)(c4ccccc4)c4ccccc4)ccc32)c1OC.[Br-]
InChIInChI=1S/C35H30O2P.BrH/c1-36-34-23-22-32-31-20-18-26(24-27(31)19-21-33(32)35(34)37-2)25-38(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30;/h3-24H,25H2,1-2H3;1H/q+1;/p-1
InChIKeyYOAZDXSLTPBFHD-UHFFFAOYSA-M
XLogP4.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.50
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7,8-dimethoxyphenanthren-2-yl)methyl-triphenylphosphanium bromide?
The IUPAC name of (7,8-dimethoxyphenanthren-2-yl)methyl-triphenylphosphanium bromide (CID 10674977) is (7,8-dimethoxyphenanthren-2-yl)methyl-triphenylphosphanium bromide.
What is the SMILES notation for (7,8-dimethoxyphenanthren-2-yl)methyl-triphenylphosphanium bromide?
The canonical SMILES for (7,8-dimethoxyphenanthren-2-yl)methyl-triphenylphosphanium bromide is COc1ccc2c(ccc3cc(C[P+](c4ccccc4)(c4ccccc4)c4ccccc4)ccc32)c1OC.[Br-].
What is the InChIKey of (7,8-dimethoxyphenanthren-2-yl)methyl-triphenylphosphanium bromide?
The InChIKey is YOAZDXSLTPBFHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H30O2P.BrH/c1-36-34-23-22-32-31-20-18-26(24-27(31)19-21-33(32)35(34)37-2)25-38(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30;/h3-24H,25H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (7,8-dimethoxyphenanthren-2-yl)methyl-triphenylphosphanium bromide?
(7,8-dimethoxyphenanthren-2-yl)methyl-triphenylphosphanium bromide has a molecular weight of 593.50 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethoxyphenanthren-2-yl)methyl-triphenylphosphanium bromide is sourced from PubChem (CID 10674977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).