CID 142806955

C77H103O9P2S2 — CID 142806955

IUPAC—
SMILESCCC(CC)(OPC)C(=O)C1=C[CH]1.Cc1cc(C)c(-c2cc(-c3cc(-c4c(C)cc(C)cc4C)cc(S(C)(C)C)c3Op3oc4c(C(C)(C)C)cc(OC(=O)C(C)(C)C)cc4c4cc(OC(=O)C(C)(C)C)cc(C(C)(C)C)c4o3)c(C)c(S(C)(C)C)c2)c(C)c1
InChIInChI=1S/C67H87O7PS2.C10H16O2P/c1-38-26-40(3)57(41(4)27-38)45-30-49(44(7)55(32-45)76(20,21)22)50-31-46(58-42(5)28-39(2)29-43(58)6)33-56(77(23,24)25)61(50)74-75-72-59-51(34-47(36-53(59)64(8,9)10)70-62(68)66(14,15)16)52-35-48(71-63(69)67(17,18)19)37-54(60(52)73-75)65(11,12)13;1-4-10(5-2,12-13-3)9(11)8-6-7-8/h26-37H,1-25H3;6-7,13H,4-5H2,1-3H3
InChIKeyKSEQOEWGHBMPFA-UHFFFAOYSA-N
MW1298.74 g/mol
LogP22.39
Rot. Bonds15

About CID 142806955

CID 142806955 (PubChem CID 142806955) has the molecular formula C77H103O9P2S2 and a molecular weight of 1298.74 g/mol.

Molecular Properties

Compound NameCID 142806955
PubChem CID142806955
Molecular FormulaC77H103O9P2S2
Molecular Weight1298.74 g/mol
Exact Mass1297.65
IUPAC Name—
SMILESCCC(CC)(OPC)C(=O)C1=C[CH]1.Cc1cc(C)c(-c2cc(-c3cc(-c4c(C)cc(C)cc4C)cc(S(C)(C)C)c3Op3oc4c(C(C)(C)C)cc(OC(=O)C(C)(C)C)cc4c4cc(OC(=O)C(C)(C)C)cc(C(C)(C)C)c4o3)c(C)c(S(C)(C)C)c2)c(C)c1
InChIInChI=1S/C67H87O7PS2.C10H16O2P/c1-38-26-40(3)57(41(4)27-38)45-30-49(44(7)55(32-45)76(20,21)22)50-31-46(58-42(5)28-39(2)29-43(58)6)33-56(77(23,24)25)61(50)74-75-72-59-51(34-47(36-53(59)64(8,9)10)70-62(68)66(14,15)16)52-35-48(71-63(69)67(17,18)19)37-54(60(52)73-75)65(11,12)13;1-4-10(5-2,12-13-3)9(11)8-6-7-8/h26-37H,1-25H3;6-7,13H,4-5H2,1-3H3
InChIKeyKSEQOEWGHBMPFA-UHFFFAOYSA-N
XLogP22.39
TPSA114.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001298.74
LogP ≤ 522.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4,8-ditert-butyl-10-(3,3-dimethyl-2-oxobutyl)-6-[2-[2-[(4-oxo-1,3,2-dioxaphospholan-2-yl)oxy]-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]benzo[d][1,3,2]benzodioxaphosphepin-2-yl] 2,2-dimethylpropanoate
CID 58640338
4,8-ditert-butyl-6-[4-(4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenoxy]-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine
CID 21130889
4-tert-butyl-6-[2-[3,5-dimethyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4,6-dimethylphenoxy]-2,10-dimethoxy-8-propan-2-ylbenzo[d][1,3,2]benzodioxaphosphepine
CID 121476390
2-[2-[2-(4,8-ditert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-(2,4,6-trimethylphenyl)-3-trimethylsilylphenyl]-4-(2,4,6-trimethylphenyl)-6-trimethylsilylphenoxy]-1,3,2-dioxaphospholan-4-one
CID 58640334
2,4-ditert-butyl-6-[3,5-ditert-butyl-2-(4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenol
CID 139721800
tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] carbonate
CID 118530076
4,8-ditert-butyl-6-[4-(4,8-ditert-butyl-2,10-diethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypentan-2-yloxy]-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine
CID 77459517
bis(2,4-ditert-butyl-6-methylphenyl) ethyl phosphite;tert-butyl [2-tert-butyl-6-[3-tert-butyl-2-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenyl] carbonate;tert-butyl [2-tert-butyl-6-[3-tert-butyl-5-methoxy-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4-methoxyphenyl] carbonate;tris(2,4-ditert-butylphenyl) phosphite
CID 161428389
[2-tert-butyl-6-[3-tert-butyl-2-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenoxy]-[2-(2-methylphenoxy)propan-2-yl]phosphane
CID 89382870
2-tert-butyl-6-[3-tert-butyl-2-(4,8-ditert-butyl-2-methoxy-10-methylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methylphenyl]-4-methoxyphenol;[2-tert-butyl-6-[3-tert-butyl-2-(4,8-ditert-butyl-2-methoxy-10-methylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methylphenyl]-4-methoxyphenoxy]-dichlorophosphane;2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-4-methylphenol;4,8-ditert-butyl-6-[2-tert-butyl-6-[3-tert-butyl-5-methyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4-methylphenoxy]-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine;2-(2-hydroxy-3,5-dimethylphenyl)-4,6-dimethylphenol;methane;bis(trichlorophosphane)
CID 160532237
2,4-ditert-butyl-6-[1-[3,5-ditert-butyl-2-(4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]ethyl]phenol
CID 139721792
2-[2-tert-butyl-6-[3-tert-butyl-2-[2,10-ditert-butyl-4,8-bis(trimethylsilyl)benzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxy-5-(2,4,6-trimethylphenyl)phenyl]-4-(2,4,6-trimethylphenyl)phenoxy]-6,8-di(propan-2-yl)-1,3,2-benzodioxaphosphinin-4-one
CID 10129832

Frequently Asked Questions

What is the IUPAC name of CID 142806955?
The IUPAC name of CID 142806955 (CID 142806955) is not available.
What is the SMILES notation for CID 142806955?
The canonical SMILES for CID 142806955 is CCC(CC)(OPC)C(=O)C1=C[CH]1.Cc1cc(C)c(-c2cc(-c3cc(-c4c(C)cc(C)cc4C)cc(S(C)(C)C)c3Op3oc4c(C(C)(C)C)cc(OC(=O)C(C)(C)C)cc4c4cc(OC(=O)C(C)(C)C)cc(C(C)(C)C)c4o3)c(C)c(S(C)(C)C)c2)c(C)c1.
What is the InChIKey of CID 142806955?
The InChIKey is KSEQOEWGHBMPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H87O7PS2.C10H16O2P/c1-38-26-40(3)57(41(4)27-38)45-30-49(44(7)55(32-45)76(20,21)22)50-31-46(58-42(5)28-39(2)29-43(58)6)33-56(77(23,24)25)61(50)74-75-72-59-51(34-47(36-53(59)64(8,9)10)70-62(68)66(14,15)16)52-35-48(71-63(69)67(17,18)19)37-54(60(52)73-75)65(11,12)13;1-4-10(5-2,12-13-3)9(11)8-6-7-8/h26-37H,1-25H3;6-7,13H,4-5H2,1-3H3.
What are the key properties of CID 142806955?
CID 142806955 has a molecular weight of 1298.74 g/mol, XLogP of 22.39, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142806955 is sourced from PubChem (CID 142806955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).