2,7-ditert-butyl-9,9-dimethyl-4-[methyl(phenyl)phosphoryl]-5-[methyl(phenyl)phosphoryl]xanthene

C37H44O3P2 — CID 11828114

IUPAC2,7-ditert-butyl-9,9-dimethyl-4-[methyl(phenyl)phosphoryl]-5-[methyl(phenyl)phosphoryl]xanthene
SMILESCC(C)(C)c1cc2c(c([P@@](C)(=O)c3ccccc3)c1)Oc1c(cc(C(C)(C)C)cc1[P@](C)(=O)c1ccccc1)C2(C)C
InChIInChI=1S/C37H44O3P2/c1-35(2,3)25-21-29-33(31(23-25)41(9,38)27-17-13-11-14-18-27)40-34-30(37(29,7)8)22-26(36(4,5)6)24-32(34)42(10,39)28-19-15-12-16-20-28/h11-24H,1-10H3/t41-,42+
InChIKeyFCYNFVHDHAUTRQ-ZRKBJOGQSA-N
MW598.70 g/mol
LogP8.60
Rot. Bonds4

About 2,7-ditert-butyl-9,9-dimethyl-4-[methyl(phenyl)phosphoryl]-5-[methyl(phenyl)phosphoryl]xanthene

2,7-ditert-butyl-9,9-dimethyl-4-[methyl(phenyl)phosphoryl]-5-[methyl(phenyl)phosphoryl]xanthene (PubChem CID 11828114) has the molecular formula C37H44O3P2 and a molecular weight of 598.70 g/mol. Its IUPAC name is 2,7-ditert-butyl-9,9-dimethyl-4-[methyl(phenyl)phosphoryl]-5-[methyl(phenyl)phosphoryl]xanthene.

Molecular Properties

Compound Name2,7-ditert-butyl-9,9-dimethyl-4-[methyl(phenyl)phosphoryl]-5-[methyl(phenyl)phosphoryl]xanthene
PubChem CID11828114
Molecular FormulaC37H44O3P2
Molecular Weight598.70 g/mol
Exact Mass598.28
IUPAC Name2,7-ditert-butyl-9,9-dimethyl-4-[methyl(phenyl)phosphoryl]-5-[methyl(phenyl)phosphoryl]xanthene
SMILESCC(C)(C)c1cc2c(c([P@@](C)(=O)c3ccccc3)c1)Oc1c(cc(C(C)(C)C)cc1[P@](C)(=O)c1ccccc1)C2(C)C
InChIInChI=1S/C37H44O3P2/c1-35(2,3)25-21-29-33(31(23-25)41(9,38)27-17-13-11-14-18-27)40-34-30(37(29,7)8)22-26(36(4,5)6)24-32(34)42(10,39)28-19-15-12-16-20-28/h11-24H,1-10H3/t41-,42+
InChIKeyFCYNFVHDHAUTRQ-ZRKBJOGQSA-N
XLogP8.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-diphenylphosphinoselenoyl-9,9-dimethylxanthen-4-yl)-diphenyl-selanylidene-λ5-phosphane
CID 66559430
2-[2-[2,7-ditert-butyl-5-[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanyl-9,9-dimethylxanthen-4-yl]sulfanylphenyl]-6-phenylphenol;2-[2-[2-[2-[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-6-phenylphenol
CID 158802899
1-(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)-3-[2-[2-[(5-amino-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)carbamoylamino]phenoxy]phenyl]urea
CID 44512730
4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;hydrogen peroxide
CID 161019366
(Z)-2-[2,7-ditert-butyl-5-[(E)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-9,9-dimethylxanthen-4-yl]-3-(dimethylamino)prop-2-enal
CID 177410806
2-tert-butyl-7-[4-[9,9-dimethyl-7-(3-phenylphenyl)fluoren-2-yl]phenyl]-9,9-dimethylfluorene
CID 58881044
5,7-ditert-butyl-3,3-dimethyl-1-benzofuran-2-one
CID 22901866
dibenzofuran-4-yl-[2,7-ditert-butyl-5-[dibenzofuran-4-yl(phenyl)phosphanyl]-9,9-dimethylxanthen-4-yl]-phenylphosphane
CID 175712371
2,7-ditert-butyl-9,9-dimethyl-4-[4-(4-phenylphenyl)phenyl]fluorene
CID 58986922
2,7-ditert-butyl-9,9-dimethyl-4-[4-[4-(4-phenylphenyl)phenyl]phenyl]fluorene
CID 58986902
10-[2,7-ditert-butyl-5-(2,8-dimethylphenoxaphosphinin-10-yl)-9,9-dimethylxanthen-4-yl]-2,8-dimethylphenoxaphosphinine
CID 101396272
3,6-bis(diphenylphosphoryl)-9,9-dimethylfluorene
CID 58758028

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-9,9-dimethyl-4-[methyl(phenyl)phosphoryl]-5-[methyl(phenyl)phosphoryl]xanthene?
The IUPAC name of 2,7-ditert-butyl-9,9-dimethyl-4-[methyl(phenyl)phosphoryl]-5-[methyl(phenyl)phosphoryl]xanthene (CID 11828114) is 2,7-ditert-butyl-9,9-dimethyl-4-[methyl(phenyl)phosphoryl]-5-[methyl(phenyl)phosphoryl]xanthene.
What is the SMILES notation for 2,7-ditert-butyl-9,9-dimethyl-4-[methyl(phenyl)phosphoryl]-5-[methyl(phenyl)phosphoryl]xanthene?
The canonical SMILES for 2,7-ditert-butyl-9,9-dimethyl-4-[methyl(phenyl)phosphoryl]-5-[methyl(phenyl)phosphoryl]xanthene is CC(C)(C)c1cc2c(c([P@@](C)(=O)c3ccccc3)c1)Oc1c(cc(C(C)(C)C)cc1[P@](C)(=O)c1ccccc1)C2(C)C.
What is the InChIKey of 2,7-ditert-butyl-9,9-dimethyl-4-[methyl(phenyl)phosphoryl]-5-[methyl(phenyl)phosphoryl]xanthene?
The InChIKey is FCYNFVHDHAUTRQ-ZRKBJOGQSA-N. The full InChI is InChI=1S/C37H44O3P2/c1-35(2,3)25-21-29-33(31(23-25)41(9,38)27-17-13-11-14-18-27)40-34-30(37(29,7)8)22-26(36(4,5)6)24-32(34)42(10,39)28-19-15-12-16-20-28/h11-24H,1-10H3/t41-,42+.
What are the key properties of 2,7-ditert-butyl-9,9-dimethyl-4-[methyl(phenyl)phosphoryl]-5-[methyl(phenyl)phosphoryl]xanthene?
2,7-ditert-butyl-9,9-dimethyl-4-[methyl(phenyl)phosphoryl]-5-[methyl(phenyl)phosphoryl]xanthene has a molecular weight of 598.70 g/mol, XLogP of 8.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-9,9-dimethyl-4-[methyl(phenyl)phosphoryl]-5-[methyl(phenyl)phosphoryl]xanthene is sourced from PubChem (CID 11828114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).