[6-tert-butyl-2-[5-tert-butyl-3-methoxy-2-methyl-6-(2,4,8,10-tetratert-butyl-1,11-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4-methoxy-3-methylphenoxy]-(4-fluorophenyl)phosphane

C60H81FO6P2 — CID 140512539

IUPAC[6-tert-butyl-2-[5-tert-butyl-3-methoxy-2-methyl-6-(2,4,8,10-tetratert-butyl-1,11-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4-methoxy-3-methylphenoxy]-(4-fluorophenyl)phosphane
SMILESCOc1cc(C(C)(C)C)c(OPc2ccc(F)cc2)c(-c2c(C)c(OC)cc(C(C)(C)C)c2Op2oc3c(C(C)(C)C)cc(C(C)(C)C)c(C)c3c3c(C)c(C(C)(C)C)cc(C(C)(C)C)c3o2)c1C
InChIInChI=1S/C60H81FO6P2/c1-33-39(55(5,6)7)29-41(57(11,12)13)52-47(33)48-34(2)40(56(8,9)10)30-42(58(14,15)16)53(48)66-69(65-52)67-54-44(60(20,21)22)32-46(63-24)36(4)50(54)49-35(3)45(62-23)31-43(59(17,18)19)51(49)64-68-38-27-25-37(61)26-28-38/h25-32,68H,1-24H3
InChIKeyKFAHVDLXVHZNEE-UHFFFAOYSA-N
MW979.25 g/mol
LogP18.27
Rot. Bonds8

About [6-tert-butyl-2-[5-tert-butyl-3-methoxy-2-methyl-6-(2,4,8,10-tetratert-butyl-1,11-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4-methoxy-3-methylphenoxy]-(4-fluorophenyl)phosphane

[6-tert-butyl-2-[5-tert-butyl-3-methoxy-2-methyl-6-(2,4,8,10-tetratert-butyl-1,11-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4-methoxy-3-methylphenoxy]-(4-fluorophenyl)phosphane (PubChem CID 140512539) has the molecular formula C60H81FO6P2 and a molecular weight of 979.25 g/mol. Its IUPAC name is [6-tert-butyl-2-[5-tert-butyl-3-methoxy-2-methyl-6-(2,4,8,10-tetratert-butyl-1,11-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4-methoxy-3-methylphenoxy]-(4-fluorophenyl)phosphane.

Molecular Properties

Compound Name[6-tert-butyl-2-[5-tert-butyl-3-methoxy-2-methyl-6-(2,4,8,10-tetratert-butyl-1,11-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4-methoxy-3-methylphenoxy]-(4-fluorophenyl)phosphane
PubChem CID140512539
Molecular FormulaC60H81FO6P2
Molecular Weight979.25 g/mol
Exact Mass978.55
IUPAC Name[6-tert-butyl-2-[5-tert-butyl-3-methoxy-2-methyl-6-(2,4,8,10-tetratert-butyl-1,11-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4-methoxy-3-methylphenoxy]-(4-fluorophenyl)phosphane
SMILESCOc1cc(C(C)(C)C)c(OPc2ccc(F)cc2)c(-c2c(C)c(OC)cc(C(C)(C)C)c2Op2oc3c(C(C)(C)C)cc(C(C)(C)C)c(C)c3c3c(C)c(C(C)(C)C)cc(C(C)(C)C)c3o2)c1C
InChIInChI=1S/C60H81FO6P2/c1-33-39(55(5,6)7)29-41(57(11,12)13)52-47(33)48-34(2)40(56(8,9)10)30-42(58(14,15)16)53(48)66-69(65-52)67-54-44(60(20,21)22)32-46(63-24)36(4)50(54)49-35(3)45(62-23)31-43(59(17,18)19)51(49)64-68-38-27-25-37(61)26-28-38/h25-32,68H,1-24H3
InChIKeyKFAHVDLXVHZNEE-UHFFFAOYSA-N
XLogP18.27
TPSA63.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.25
LogP ≤ 518.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-tert-butyl-2-[5-tert-butyl-3-methoxy-2-methyl-6-(2,4,8,10-tetratert-butyl-1,11-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4-methoxy-3-methylphenoxy]-(4-fluorophenyl)phosphane with MolForge

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Related Compounds

6,6'-[[3,3'-Bis(1,1-dimethylethyl)-5,5'-dimethoxy[1,1'-biphenyl]-2,2'-diyl]bis(oxy)]bis[dibenzo[d,f][1,3,2]dioxaphosphepin]
CID 10865829
6,6'-[(2R,4R)-2,4-Pentanediylbis(oxy)]bis[2,10-dimethoxy-4,8-bis(2-methyl-2-propanyl)dibenzo[d,f][1,3,2]dioxaphosphepine]
CID 11029302
(S,S)-Kelliphite
CID 11815482
13-(2-Methoxyphenyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 59827443
[1-[2-[(10,16-Dimethyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane
CID 10676784
[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] diphenyl phosphite
CID 11062032
4,4'-(Oxybis(2,1-phenylene))didinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine
CID 11239787
(11bR,11'bR)-4,4'-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis[dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin]
CID 11686527
4,8-Di-tert-butyl-6-chloro-2,10-dimethoxydibenzo[d,f][1,3,2]dioxaphosphepine
CID 12983931
[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] bis(4-nonylphenyl) phosphite
CID 22944100
4,8-Ditert-butyl-6-fluoro-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
CID 20801969
(4-Fluorophenyl)-[2-[2-(1,2,4,8,10,11-hexamethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxy-3,6-dimethylphenyl]-4-methoxy-3,6-dimethylphenoxy]phosphane
CID 57937690

Frequently Asked Questions

What is the IUPAC name of [6-tert-butyl-2-[5-tert-butyl-3-methoxy-2-methyl-6-(2,4,8,10-tetratert-butyl-1,11-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4-methoxy-3-methylphenoxy]-(4-fluorophenyl)phosphane?
The IUPAC name of [6-tert-butyl-2-[5-tert-butyl-3-methoxy-2-methyl-6-(2,4,8,10-tetratert-butyl-1,11-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4-methoxy-3-methylphenoxy]-(4-fluorophenyl)phosphane (CID 140512539) is [6-tert-butyl-2-[5-tert-butyl-3-methoxy-2-methyl-6-(2,4,8,10-tetratert-butyl-1,11-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4-methoxy-3-methylphenoxy]-(4-fluorophenyl)phosphane.
What is the SMILES notation for [6-tert-butyl-2-[5-tert-butyl-3-methoxy-2-methyl-6-(2,4,8,10-tetratert-butyl-1,11-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4-methoxy-3-methylphenoxy]-(4-fluorophenyl)phosphane?
The canonical SMILES for [6-tert-butyl-2-[5-tert-butyl-3-methoxy-2-methyl-6-(2,4,8,10-tetratert-butyl-1,11-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4-methoxy-3-methylphenoxy]-(4-fluorophenyl)phosphane is COc1cc(C(C)(C)C)c(OPc2ccc(F)cc2)c(-c2c(C)c(OC)cc(C(C)(C)C)c2Op2oc3c(C(C)(C)C)cc(C(C)(C)C)c(C)c3c3c(C)c(C(C)(C)C)cc(C(C)(C)C)c3o2)c1C.
What is the InChIKey of [6-tert-butyl-2-[5-tert-butyl-3-methoxy-2-methyl-6-(2,4,8,10-tetratert-butyl-1,11-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4-methoxy-3-methylphenoxy]-(4-fluorophenyl)phosphane?
The InChIKey is KFAHVDLXVHZNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H81FO6P2/c1-33-39(55(5,6)7)29-41(57(11,12)13)52-47(33)48-34(2)40(56(8,9)10)30-42(58(14,15)16)53(48)66-69(65-52)67-54-44(60(20,21)22)32-46(63-24)36(4)50(54)49-35(3)45(62-23)31-43(59(17,18)19)51(49)64-68-38-27-25-37(61)26-28-38/h25-32,68H,1-24H3.
What are the key properties of [6-tert-butyl-2-[5-tert-butyl-3-methoxy-2-methyl-6-(2,4,8,10-tetratert-butyl-1,11-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4-methoxy-3-methylphenoxy]-(4-fluorophenyl)phosphane?
[6-tert-butyl-2-[5-tert-butyl-3-methoxy-2-methyl-6-(2,4,8,10-tetratert-butyl-1,11-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4-methoxy-3-methylphenoxy]-(4-fluorophenyl)phosphane has a molecular weight of 979.25 g/mol, XLogP of 18.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-tert-butyl-2-[5-tert-butyl-3-methoxy-2-methyl-6-(2,4,8,10-tetratert-butyl-1,11-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4-methoxy-3-methylphenoxy]-(4-fluorophenyl)phosphane is sourced from PubChem (CID 140512539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).