10-[2,7-ditert-butyl-5-(2,8-dimethylphenoxaphosphinin-10-yl)-9,9-dimethylxanthen-4-yl]-2,8-dimethylphenoxaphosphinine

C51H52O3P2 — CID 101396272

IUPAC10-[2,7-ditert-butyl-5-(2,8-dimethylphenoxaphosphinin-10-yl)-9,9-dimethylxanthen-4-yl]-2,8-dimethylphenoxaphosphinine
SMILESCc1ccc2c(c1)P(c1cc(C(C)(C)C)cc3c1Oc1c(P4c5cc(C)ccc5Oc5ccc(C)cc54)cc(C(C)(C)C)cc1C3(C)C)c1cc(C)ccc1O2
InChIInChI=1S/C51H52O3P2/c1-29-13-17-37-41(21-29)55(42-22-30(2)14-18-38(42)52-37)45-27-33(49(5,6)7)25-35-47(45)54-48-36(51(35,11)12)26-34(50(8,9)10)28-46(48)56-43-23-31(3)15-19-39(43)53-40-20-16-32(4)24-44(40)56/h13-28H,1-12H3
InChIKeySXJLGJOVVOVRSU-UHFFFAOYSA-N
MW774.92 g/mol
LogP11.67
Rot. Bonds2

About 10-[2,7-ditert-butyl-5-(2,8-dimethylphenoxaphosphinin-10-yl)-9,9-dimethylxanthen-4-yl]-2,8-dimethylphenoxaphosphinine

10-[2,7-ditert-butyl-5-(2,8-dimethylphenoxaphosphinin-10-yl)-9,9-dimethylxanthen-4-yl]-2,8-dimethylphenoxaphosphinine (PubChem CID 101396272) has the molecular formula C51H52O3P2 and a molecular weight of 774.92 g/mol. Its IUPAC name is 10-[2,7-ditert-butyl-5-(2,8-dimethylphenoxaphosphinin-10-yl)-9,9-dimethylxanthen-4-yl]-2,8-dimethylphenoxaphosphinine.

Molecular Properties

Compound Name10-[2,7-ditert-butyl-5-(2,8-dimethylphenoxaphosphinin-10-yl)-9,9-dimethylxanthen-4-yl]-2,8-dimethylphenoxaphosphinine
PubChem CID101396272
Molecular FormulaC51H52O3P2
Molecular Weight774.92 g/mol
Exact Mass774.34
IUPAC Name10-[2,7-ditert-butyl-5-(2,8-dimethylphenoxaphosphinin-10-yl)-9,9-dimethylxanthen-4-yl]-2,8-dimethylphenoxaphosphinine
SMILESCc1ccc2c(c1)P(c1cc(C(C)(C)C)cc3c1Oc1c(P4c5cc(C)ccc5Oc5ccc(C)cc54)cc(C(C)(C)C)cc1C3(C)C)c1cc(C)ccc1O2
InChIInChI=1S/C51H52O3P2/c1-29-13-17-37-41(21-29)55(42-22-30(2)14-18-38(42)52-37)45-27-33(49(5,6)7)25-35-47(45)54-48-36(51(35,11)12)26-34(50(8,9)10)28-46(48)56-43-23-31(3)15-19-39(43)53-40-20-16-32(4)24-44(40)56/h13-28H,1-12H3
InChIKeySXJLGJOVVOVRSU-UHFFFAOYSA-N
XLogP11.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.92
LogP ≤ 511.67
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

2-(7-bromo-9,9-dimethylxanthen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-bromo-7,9,9-trimethylxanthene;4,5-dibromo-2,7-ditert-butyl-9,9-dimethylxanthene;2-[9,9-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)xanthen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]-1,3,2-dioxaborolane
CID 158874107
2,7-ditert-butyl-9,9-dimethyl-4-[methyl(phenyl)phosphoryl]-5-[methyl(phenyl)phosphoryl]xanthene
CID 11828114
2,7-ditert-butyl-9,9-dimethyl-4-[4-(4-methylphenyl)phenyl]fluorene
CID 58986962
2,7,9,9-tetramethylfluorene
CID 22951928
(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
4-tert-butyl-2,6-dimethyl-N-(4-methylphenyl)-N-phenylaniline;2,7,9,9-tetramethylfluorene
CID 91449585
10-cyclopenta-2,4-dien-1-yl-2,8-dimethylphenoxaphosphinine
CID 102041839
5-bromo-2,7-ditert-butyl-N,N-bis(4-methoxyphenyl)-9,9-dimethylxanthen-4-amine
CID 146405273
5,7-ditert-butyl-3,3-dimethyl-1-benzofuran-2-one
CID 22901866
2,4,8,10-tetratert-butyl-6-[2,7,9,9-tetramethyl-5-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyxanthen-4-yl]oxybenzo[d][1,3,2]benzodioxaphosphepine
CID 11366860
bis(4-tert-butylphenyl)-bis(7,9,9-trimethylfluoren-2-yl)silane
CID 58738500
2-tert-butyl-9,9-difluoro-7-methylfluorene;ethane
CID 157036733

Frequently Asked Questions

What is the IUPAC name of 10-[2,7-ditert-butyl-5-(2,8-dimethylphenoxaphosphinin-10-yl)-9,9-dimethylxanthen-4-yl]-2,8-dimethylphenoxaphosphinine?
The IUPAC name of 10-[2,7-ditert-butyl-5-(2,8-dimethylphenoxaphosphinin-10-yl)-9,9-dimethylxanthen-4-yl]-2,8-dimethylphenoxaphosphinine (CID 101396272) is 10-[2,7-ditert-butyl-5-(2,8-dimethylphenoxaphosphinin-10-yl)-9,9-dimethylxanthen-4-yl]-2,8-dimethylphenoxaphosphinine.
What is the SMILES notation for 10-[2,7-ditert-butyl-5-(2,8-dimethylphenoxaphosphinin-10-yl)-9,9-dimethylxanthen-4-yl]-2,8-dimethylphenoxaphosphinine?
The canonical SMILES for 10-[2,7-ditert-butyl-5-(2,8-dimethylphenoxaphosphinin-10-yl)-9,9-dimethylxanthen-4-yl]-2,8-dimethylphenoxaphosphinine is Cc1ccc2c(c1)P(c1cc(C(C)(C)C)cc3c1Oc1c(P4c5cc(C)ccc5Oc5ccc(C)cc54)cc(C(C)(C)C)cc1C3(C)C)c1cc(C)ccc1O2.
What is the InChIKey of 10-[2,7-ditert-butyl-5-(2,8-dimethylphenoxaphosphinin-10-yl)-9,9-dimethylxanthen-4-yl]-2,8-dimethylphenoxaphosphinine?
The InChIKey is SXJLGJOVVOVRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H52O3P2/c1-29-13-17-37-41(21-29)55(42-22-30(2)14-18-38(42)52-37)45-27-33(49(5,6)7)25-35-47(45)54-48-36(51(35,11)12)26-34(50(8,9)10)28-46(48)56-43-23-31(3)15-19-39(43)53-40-20-16-32(4)24-44(40)56/h13-28H,1-12H3.
What are the key properties of 10-[2,7-ditert-butyl-5-(2,8-dimethylphenoxaphosphinin-10-yl)-9,9-dimethylxanthen-4-yl]-2,8-dimethylphenoxaphosphinine?
10-[2,7-ditert-butyl-5-(2,8-dimethylphenoxaphosphinin-10-yl)-9,9-dimethylxanthen-4-yl]-2,8-dimethylphenoxaphosphinine has a molecular weight of 774.92 g/mol, XLogP of 11.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2,7-ditert-butyl-5-(2,8-dimethylphenoxaphosphinin-10-yl)-9,9-dimethylxanthen-4-yl]-2,8-dimethylphenoxaphosphinine is sourced from PubChem (CID 101396272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).