(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl-triphenylphosphanium bromide

C30H30BrOP — CID 21273347

IUPAC(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl-triphenylphosphanium bromide
SMILESCC1(C)CCOc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc21.[Br-]
InChIInChI=1S/C30H30OP.BrH/c1-30(2)20-21-31-29-19-18-24(22-28(29)30)23-32(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27;/h3-19,22H,20-21,23H2,1-2H3;1H/q+1;/p-1
InChIKeyGBFZQPXCIWBJEN-UHFFFAOYSA-M
MW517.45 g/mol
LogP3.24
Rot. Bonds5

About (4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl-triphenylphosphanium bromide

(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl-triphenylphosphanium bromide (PubChem CID 21273347) has the molecular formula C30H30BrOP and a molecular weight of 517.45 g/mol. Its IUPAC name is (4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl-triphenylphosphanium bromide
PubChem CID21273347
Molecular FormulaC30H30BrOP
Molecular Weight517.45 g/mol
Exact Mass516.12
IUPAC Name(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl-triphenylphosphanium bromide
SMILESCC1(C)CCOc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc21.[Br-]
InChIInChI=1S/C30H30OP.BrH/c1-30(2)20-21-31-29-19-18-24(22-28(29)30)23-32(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27;/h3-19,22H,20-21,23H2,1-2H3;1H/q+1;/p-1
InChIKeyGBFZQPXCIWBJEN-UHFFFAOYSA-M
XLogP3.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.45
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl-triphenylphosphanium bromide?
The IUPAC name of (4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl-triphenylphosphanium bromide (CID 21273347) is (4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl-triphenylphosphanium bromide.
What is the SMILES notation for (4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl-triphenylphosphanium bromide?
The canonical SMILES for (4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl-triphenylphosphanium bromide is CC1(C)CCOc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc21.[Br-].
What is the InChIKey of (4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl-triphenylphosphanium bromide?
The InChIKey is GBFZQPXCIWBJEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H30OP.BrH/c1-30(2)20-21-31-29-19-18-24(22-28(29)30)23-32(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27;/h3-19,22H,20-21,23H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl-triphenylphosphanium bromide?
(4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl-triphenylphosphanium bromide has a molecular weight of 517.45 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl-triphenylphosphanium bromide is sourced from PubChem (CID 21273347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).