benzene;deuterium monohydride;(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;dimethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate;methane;methyl (E)-2-methyl-4-(triphenyl-λ5-phosphanylidene)but-2-enoate

C63H75O8P — CID 161489128

IUPACbenzene;deuterium monohydride;(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;dimethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate;methane;methyl (E)-2-methyl-4-(triphenyl-λ5-phosphanylidene)but-2-enoate
SMILESC.C/C(C=O)=C\C=C\C=C(/C)C=O.COC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)OC.COC(=O)/C(C)=C/C=P(c1ccccc1)(c1ccccc1)c1ccccc1.[H][2H].c1ccccc1
InChIInChI=1S/C24H23O2P.C22H28O4.C10H12O2.C6H6.CH4.H2/c1-20(24(25)26-2)18-19-27(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;1-17(13-9-15-19(3)21(23)25-5)11-7-8-12-18(2)14-10-16-20(4)22(24)26-6;1-9(7-11)5-3-4-6-10(2)8-12;1-2-4-6-5-3-1;;/h3-19H,1-2H3;7-16H,1-6H3;3-8H,1-2H3;1-6H;1H4;1H/b20-18+;8-7+,13-9+,14-10+,17-11+,18-12+,19-15+,20-16+;4-3+,9-5+,10-6+;;;/i;;;;;1+1
InChIKeyWFJKFYGNURPDBK-HUXQFUNJSA-N
MW992.27 g/mol
LogP13.09
Rot. Bonds17

About benzene;deuterium monohydride;(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;dimethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate;methane;methyl (E)-2-methyl-4-(triphenyl-λ5-phosphanylidene)but-2-enoate

benzene;deuterium monohydride;(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;dimethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate;methane;methyl (E)-2-methyl-4-(triphenyl-λ5-phosphanylidene)but-2-enoate (PubChem CID 161489128) has the molecular formula C63H75O8P and a molecular weight of 992.27 g/mol. Its IUPAC name is benzene;deuterium monohydride;(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;dimethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate;methane;methyl (E)-2-methyl-4-(triphenyl-λ5-phosphanylidene)but-2-enoate.

Molecular Properties

Compound Namebenzene;deuterium monohydride;(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;dimethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate;methane;methyl (E)-2-methyl-4-(triphenyl-λ5-phosphanylidene)but-2-enoate
PubChem CID161489128
Molecular FormulaC63H75O8P
Molecular Weight992.27 g/mol
Exact Mass991.53
IUPAC Namebenzene;deuterium monohydride;(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;dimethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate;methane;methyl (E)-2-methyl-4-(triphenyl-λ5-phosphanylidene)but-2-enoate
SMILESC.C/C(C=O)=C\C=C\C=C(/C)C=O.COC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)OC.COC(=O)/C(C)=C/C=P(c1ccccc1)(c1ccccc1)c1ccccc1.[H][2H].c1ccccc1
InChIInChI=1S/C24H23O2P.C22H28O4.C10H12O2.C6H6.CH4.H2/c1-20(24(25)26-2)18-19-27(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;1-17(13-9-15-19(3)21(23)25-5)11-7-8-12-18(2)14-10-16-20(4)22(24)26-6;1-9(7-11)5-3-4-6-10(2)8-12;1-2-4-6-5-3-1;;/h3-19H,1-2H3;7-16H,1-6H3;3-8H,1-2H3;1-6H;1H4;1H/b20-18+;8-7+,13-9+,14-10+,17-11+,18-12+,19-15+,20-16+;4-3+,9-5+,10-6+;;;/i;;;;;1+1
InChIKeyWFJKFYGNURPDBK-HUXQFUNJSA-N
XLogP13.09
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.27
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze benzene;deuterium monohydride;(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;dimethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate;methane;methyl (E)-2-methyl-4-(triphenyl-λ5-phosphanylidene)but-2-enoate with MolForge

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Related Compounds

(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27-heptamethyloctacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaenedial
CID 102290425
methyl (2E,4E)-2-methyl-6-oxohexa-2,4-dienoate
CID 11051871
methyl (2Z)-2-methyl-5,5-diphenylpenta-2,4-dienoate
CID 18740011
(2E,4E,6Z,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
CID 19609195
disodium;bis(carbon dioxide);(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;methyl (2E)-2-methylpenta-2,4-dienoate;methyl (2E,4E,6E,8E,10E,12E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenoate;(2E,4E,6E,8E,10E,12E)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoate
CID 161323536
dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate
CID 139060105
diethyl 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
CID 73069762
diethyl (2E,4E,6E,8E,10E,12E,14Z)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
CID 59805033
sodium (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
CID 138319468
dimethyl (2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenedioate
CID 58913835
[(2E,4E,6E,8E,10Z)-12-ethoxy-3,7,11-trimethyl-12-oxododeca-2,4,6,8,10-pentaenyl]-triphenylphosphanium
CID 88805250
ethyl (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenoate
CID 102293193

Frequently Asked Questions

What is the IUPAC name of benzene;deuterium monohydride;(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;dimethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate;methane;methyl (E)-2-methyl-4-(triphenyl-λ5-phosphanylidene)but-2-enoate?
The IUPAC name of benzene;deuterium monohydride;(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;dimethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate;methane;methyl (E)-2-methyl-4-(triphenyl-λ5-phosphanylidene)but-2-enoate (CID 161489128) is benzene;deuterium monohydride;(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;dimethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate;methane;methyl (E)-2-methyl-4-(triphenyl-λ5-phosphanylidene)but-2-enoate.
What is the SMILES notation for benzene;deuterium monohydride;(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;dimethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate;methane;methyl (E)-2-methyl-4-(triphenyl-λ5-phosphanylidene)but-2-enoate?
The canonical SMILES for benzene;deuterium monohydride;(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;dimethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate;methane;methyl (E)-2-methyl-4-(triphenyl-λ5-phosphanylidene)but-2-enoate is C.C/C(C=O)=C\C=C\C=C(/C)C=O.COC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)OC.COC(=O)/C(C)=C/C=P(c1ccccc1)(c1ccccc1)c1ccccc1.[H][2H].c1ccccc1.
What is the InChIKey of benzene;deuterium monohydride;(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;dimethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate;methane;methyl (E)-2-methyl-4-(triphenyl-λ5-phosphanylidene)but-2-enoate?
The InChIKey is WFJKFYGNURPDBK-HUXQFUNJSA-N. The full InChI is InChI=1S/C24H23O2P.C22H28O4.C10H12O2.C6H6.CH4.H2/c1-20(24(25)26-2)18-19-27(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;1-17(13-9-15-19(3)21(23)25-5)11-7-8-12-18(2)14-10-16-20(4)22(24)26-6;1-9(7-11)5-3-4-6-10(2)8-12;1-2-4-6-5-3-1;;/h3-19H,1-2H3;7-16H,1-6H3;3-8H,1-2H3;1-6H;1H4;1H/b20-18+;8-7+,13-9+,14-10+,17-11+,18-12+,19-15+,20-16+;4-3+,9-5+,10-6+;;;/i;;;;;1+1.
What are the key properties of benzene;deuterium monohydride;(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;dimethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate;methane;methyl (E)-2-methyl-4-(triphenyl-λ5-phosphanylidene)but-2-enoate?
benzene;deuterium monohydride;(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;dimethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate;methane;methyl (E)-2-methyl-4-(triphenyl-λ5-phosphanylidene)but-2-enoate has a molecular weight of 992.27 g/mol, XLogP of 13.09, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;deuterium monohydride;(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;dimethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate;methane;methyl (E)-2-methyl-4-(triphenyl-λ5-phosphanylidene)but-2-enoate is sourced from PubChem (CID 161489128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).