2,7-bis(2,4,6-trimethylphenoxy)-6,8-dioxa-2,7-diphosphaspiro[3.5]nonane;2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol;methanethione

C53H67O7P3S3 — CID 91236704

IUPAC2,7-bis(2,4,6-trimethylphenoxy)-6,8-dioxa-2,7-diphosphaspiro[3.5]nonane;2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol;methanethione
SMILESC=S.C=S.C=S.CC(C)(C)c1cc(CP2(=O)Oc3ccccc3-c3ccccc32)cc(C(C)(C)C)c1O.Cc1cc(C)c(OP2CC3(COP(Oc4c(C)cc(C)cc4C)OC3)C2)c(C)c1
InChIInChI=1S/C27H31O3P.C23H30O4P2.3CH2S/c1-26(2,3)21-15-18(16-22(25(21)28)27(4,5)6)17-31(29)24-14-10-8-12-20(24)19-11-7-9-13-23(19)30-31;1-15-7-17(3)21(18(4)8-15)26-28-13-23(14-28)11-24-29(25-12-23)27-22-19(5)9-16(2)10-20(22)6;3*1-2/h7-16,28H,17H2,1-6H3;7-10H,11-14H2,1-6H3;3*1H2
InChIKeyMCKMMRHAWDNNRB-UHFFFAOYSA-N
MW1005.23 g/mol
LogP15.66
Rot. Bonds6

About 2,7-bis(2,4,6-trimethylphenoxy)-6,8-dioxa-2,7-diphosphaspiro[3.5]nonane;2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol;methanethione

2,7-bis(2,4,6-trimethylphenoxy)-6,8-dioxa-2,7-diphosphaspiro[3.5]nonane;2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol;methanethione (PubChem CID 91236704) has the molecular formula C53H67O7P3S3 and a molecular weight of 1005.23 g/mol. Its IUPAC name is 2,7-bis(2,4,6-trimethylphenoxy)-6,8-dioxa-2,7-diphosphaspiro[3.5]nonane;2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol;methanethione.

Molecular Properties

Compound Name2,7-bis(2,4,6-trimethylphenoxy)-6,8-dioxa-2,7-diphosphaspiro[3.5]nonane;2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol;methanethione
PubChem CID91236704
Molecular FormulaC53H67O7P3S3
Molecular Weight1005.23 g/mol
Exact Mass1004.33
IUPAC Name2,7-bis(2,4,6-trimethylphenoxy)-6,8-dioxa-2,7-diphosphaspiro[3.5]nonane;2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol;methanethione
SMILESC=S.C=S.C=S.CC(C)(C)c1cc(CP2(=O)Oc3ccccc3-c3ccccc32)cc(C(C)(C)C)c1O.Cc1cc(C)c(OP2CC3(COP(Oc4c(C)cc(C)cc4C)OC3)C2)c(C)c1
InChIInChI=1S/C27H31O3P.C23H30O4P2.3CH2S/c1-26(2,3)21-15-18(16-22(25(21)28)27(4,5)6)17-31(29)24-14-10-8-12-20(24)19-11-7-9-13-23(19)30-31;1-15-7-17(3)21(18(4)8-15)26-28-13-23(14-28)11-24-29(25-12-23)27-22-19(5)9-16(2)10-20(22)6;3*1-2/h7-16,28H,17H2,1-6H3;7-10H,11-14H2,1-6H3;3*1H2
InChIKeyMCKMMRHAWDNNRB-UHFFFAOYSA-N
XLogP15.66
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.23
LogP ≤ 515.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,7-bis(2,4,6-trimethylphenoxy)-6,8-dioxa-2,7-diphosphaspiro[3.5]nonane;2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol;methanethione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis(2,4,6-trimethylphenoxy)-6,8-dioxa-2,7-diphosphaspiro[3.5]nonane;2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol;methanethione?
The IUPAC name of 2,7-bis(2,4,6-trimethylphenoxy)-6,8-dioxa-2,7-diphosphaspiro[3.5]nonane;2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol;methanethione (CID 91236704) is 2,7-bis(2,4,6-trimethylphenoxy)-6,8-dioxa-2,7-diphosphaspiro[3.5]nonane;2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol;methanethione.
What is the SMILES notation for 2,7-bis(2,4,6-trimethylphenoxy)-6,8-dioxa-2,7-diphosphaspiro[3.5]nonane;2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol;methanethione?
The canonical SMILES for 2,7-bis(2,4,6-trimethylphenoxy)-6,8-dioxa-2,7-diphosphaspiro[3.5]nonane;2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol;methanethione is C=S.C=S.C=S.CC(C)(C)c1cc(CP2(=O)Oc3ccccc3-c3ccccc32)cc(C(C)(C)C)c1O.Cc1cc(C)c(OP2CC3(COP(Oc4c(C)cc(C)cc4C)OC3)C2)c(C)c1.
What is the InChIKey of 2,7-bis(2,4,6-trimethylphenoxy)-6,8-dioxa-2,7-diphosphaspiro[3.5]nonane;2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol;methanethione?
The InChIKey is MCKMMRHAWDNNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31O3P.C23H30O4P2.3CH2S/c1-26(2,3)21-15-18(16-22(25(21)28)27(4,5)6)17-31(29)24-14-10-8-12-20(24)19-11-7-9-13-23(19)30-31;1-15-7-17(3)21(18(4)8-15)26-28-13-23(14-28)11-24-29(25-12-23)27-22-19(5)9-16(2)10-20(22)6;3*1-2/h7-16,28H,17H2,1-6H3;7-10H,11-14H2,1-6H3;3*1H2.
What are the key properties of 2,7-bis(2,4,6-trimethylphenoxy)-6,8-dioxa-2,7-diphosphaspiro[3.5]nonane;2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol;methanethione?
2,7-bis(2,4,6-trimethylphenoxy)-6,8-dioxa-2,7-diphosphaspiro[3.5]nonane;2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol;methanethione has a molecular weight of 1005.23 g/mol, XLogP of 15.66, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(2,4,6-trimethylphenoxy)-6,8-dioxa-2,7-diphosphaspiro[3.5]nonane;2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol;methanethione is sourced from PubChem (CID 91236704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).