(2-methoxy-9H-xanthen-9-yl)-triphenylphosphanium

C32H26O2P+ — CID 102414096

IUPAC(2-methoxy-9H-xanthen-9-yl)-triphenylphosphanium
SMILESCOc1ccc2c(c1)C([P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1O2
InChIInChI=1S/C32H26O2P/c1-33-24-21-22-31-29(23-24)32(28-19-11-12-20-30(28)34-31)35(25-13-5-2-6-14-25,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-23,32H,1H3/q+1
InChIKeyBEOTUMMMTUSQDX-UHFFFAOYSA-N
MW473.53 g/mol
LogP6.88
Rot. Bonds5

About (2-methoxy-9H-xanthen-9-yl)-triphenylphosphanium

(2-methoxy-9H-xanthen-9-yl)-triphenylphosphanium (PubChem CID 102414096) has the molecular formula C32H26O2P+ and a molecular weight of 473.53 g/mol. Its IUPAC name is (2-methoxy-9H-xanthen-9-yl)-triphenylphosphanium.

Molecular Properties

Compound Name(2-methoxy-9H-xanthen-9-yl)-triphenylphosphanium
PubChem CID102414096
Molecular FormulaC32H26O2P+
Molecular Weight473.53 g/mol
Exact Mass473.17
IUPAC Name(2-methoxy-9H-xanthen-9-yl)-triphenylphosphanium
SMILESCOc1ccc2c(c1)C([P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1O2
InChIInChI=1S/C32H26O2P/c1-33-24-21-22-31-29(23-24)32(28-19-11-12-20-30(28)34-31)35(25-13-5-2-6-14-25,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-23,32H,1H3/q+1
InChIKeyBEOTUMMMTUSQDX-UHFFFAOYSA-N
XLogP6.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 56.88
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

3-methoxy-6-methyl-5,6-dihydrobenzo[b][1]benzoxepin-5-ol
CID 86019296
2-[(9R)-2-methoxy-9H-xanthen-9-yl]cyclohexane-1,3-dione
CID 51402928
N-[4-methoxy-2-(9H-xanthen-9-yl)phenyl]-9H-xanthen-9-amine
CID 12535327
2,6-dimethoxy-9H-xanthene-9-carboxylic acid
CID 23283018
4-(4-fluorophenyl)-4-hydroxy-3-[(9S)-2-methoxy-9H-xanthen-9-yl]but-3-en-2-one
CID 7304355
9H-fluoren-9-ylmethyl acetate;2-methoxy-9-methyl-9H-xanthene
CID 91286921
(1S,8R)-4-methoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13,15(19)-heptaene-16,18-dione
CID 10614452
3,6-dimethoxy-9-propan-2-yl-9H-xanthene
CID 71740305
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-9H-xanthene-9-carboxamide
CID 9194243
6-methoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 44601497
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]propanoic acid
CID 15342007
1-[2-[(3-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine
CID 12734171

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-9H-xanthen-9-yl)-triphenylphosphanium?
The IUPAC name of (2-methoxy-9H-xanthen-9-yl)-triphenylphosphanium (CID 102414096) is (2-methoxy-9H-xanthen-9-yl)-triphenylphosphanium.
What is the SMILES notation for (2-methoxy-9H-xanthen-9-yl)-triphenylphosphanium?
The canonical SMILES for (2-methoxy-9H-xanthen-9-yl)-triphenylphosphanium is COc1ccc2c(c1)C([P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1O2.
What is the InChIKey of (2-methoxy-9H-xanthen-9-yl)-triphenylphosphanium?
The InChIKey is BEOTUMMMTUSQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O2P/c1-33-24-21-22-31-29(23-24)32(28-19-11-12-20-30(28)34-31)35(25-13-5-2-6-14-25,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-23,32H,1H3/q+1.
What are the key properties of (2-methoxy-9H-xanthen-9-yl)-triphenylphosphanium?
(2-methoxy-9H-xanthen-9-yl)-triphenylphosphanium has a molecular weight of 473.53 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-9H-xanthen-9-yl)-triphenylphosphanium is sourced from PubChem (CID 102414096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).