bis(acetonitrile);4,8-ditert-butyl-6-[2-[2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine

C64H78N2O6P2 — CID 154728144

IUPACbis(acetonitrile);4,8-ditert-butyl-6-[2-[2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine
SMILESCC#N.CC#N.Cc1cc(C(C)(C)C)c2op(Oc3ccccc3-c3ccccc3Op3oc4c(C(C)(C)C)cc(C)c(C)c4c4c(C)c(C)cc(C(C)(C)C)c4o3)oc3c(C(C)(C)C)cc(C)c(C)c3c2c1C
InChIInChI=1S/C60H72O6P2.2C2H3N/c1-33-29-43(57(9,10)11)53-49(37(33)5)50-38(6)34(2)30-44(58(12,13)14)54(50)64-67(63-53)61-47-27-23-21-25-41(47)42-26-22-24-28-48(42)62-68-65-55-45(59(15,16)17)31-35(3)39(7)51(55)52-40(8)36(4)32-46(56(52)66-68)60(18,19)20;2*1-2-3/h21-32H,1-20H3;2*1H3
InChIKeyQMEMKXZVOHZWIE-UHFFFAOYSA-N
MW1033.28 g/mol
LogP20.96
Rot. Bonds5

About bis(acetonitrile);4,8-ditert-butyl-6-[2-[2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine

bis(acetonitrile);4,8-ditert-butyl-6-[2-[2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 154728144) has the molecular formula C64H78N2O6P2 and a molecular weight of 1033.28 g/mol. Its IUPAC name is bis(acetonitrile);4,8-ditert-butyl-6-[2-[2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

Compound Namebis(acetonitrile);4,8-ditert-butyl-6-[2-[2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine
PubChem CID154728144
Molecular FormulaC64H78N2O6P2
Molecular Weight1033.28 g/mol
Exact Mass1032.53
IUPAC Namebis(acetonitrile);4,8-ditert-butyl-6-[2-[2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine
SMILESCC#N.CC#N.Cc1cc(C(C)(C)C)c2op(Oc3ccccc3-c3ccccc3Op3oc4c(C(C)(C)C)cc(C)c(C)c4c4c(C)c(C)cc(C(C)(C)C)c4o3)oc3c(C(C)(C)C)cc(C)c(C)c3c2c1C
InChIInChI=1S/C60H72O6P2.2C2H3N/c1-33-29-43(57(9,10)11)53-49(37(33)5)50-38(6)34(2)30-44(58(12,13)14)54(50)64-67(63-53)61-47-27-23-21-25-41(47)42-26-22-24-28-48(42)62-68-65-55-45(59(15,16)17)31-35(3)39(7)51(55)52-40(8)36(4)32-46(56(52)66-68)60(18,19)20;2*1-2-3/h21-32H,1-20H3;2*1H3
InChIKeyQMEMKXZVOHZWIE-UHFFFAOYSA-N
XLogP20.96
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.28
LogP ≤ 520.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze bis(acetonitrile);4,8-ditert-butyl-6-[2-[2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine with MolForge

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Related Compounds

4,8-ditert-butyl-6-[2-[2-(4,8-ditert-butyl-1,2,10-trimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine
CID 102435583
[2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-diethylphosphane
CID 122389535
(9S)-6,13-ditert-butyl-9-[2-[2-[4-tert-butyl-8-(2,2-dimethylpropyl)-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl]oxyphenyl]phenoxy]-3,4,15,16-tetramethyl-8-oxa-9-phosphatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene
CID 129111712
4,8-ditert-butyl-6-[[3-[(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxymethyl]phenyl]methoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine
CID 21019051
N,N'-bis(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-N,N'-diphenylbutane-1,4-diamine
CID 21019042
2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl-bis(3,5-dimethylphenyl)phosphane
CID 11204613
[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxyphenyl)phenyl] tert-butyl carbonate;tert-butyl [2-[2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] carbonate;tert-butyl [2-[2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] carbonate
CID 159395431
1,2,4,8,10,11-hexamethyl-6-naphthalen-2-yloxybenzo[d][1,3,2]benzodioxaphosphepine
CID 20693420
4,8-ditert-butyl-6-(2-ethoxyphenoxy)-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine
CID 67613320
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
6-(2-tert-butyl-4-methylphenoxy)benzo[d][1,3,2]benzodioxaphosphepine
CID 14637270
[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

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);4,8-ditert-butyl-6-[2-[2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine?
The IUPAC name of bis(acetonitrile);4,8-ditert-butyl-6-[2-[2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine (CID 154728144) is bis(acetonitrile);4,8-ditert-butyl-6-[2-[2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine.
What is the SMILES notation for bis(acetonitrile);4,8-ditert-butyl-6-[2-[2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine?
The canonical SMILES for bis(acetonitrile);4,8-ditert-butyl-6-[2-[2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine is CC#N.CC#N.Cc1cc(C(C)(C)C)c2op(Oc3ccccc3-c3ccccc3Op3oc4c(C(C)(C)C)cc(C)c(C)c4c4c(C)c(C)cc(C(C)(C)C)c4o3)oc3c(C(C)(C)C)cc(C)c(C)c3c2c1C.
What is the InChIKey of bis(acetonitrile);4,8-ditert-butyl-6-[2-[2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine?
The InChIKey is QMEMKXZVOHZWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72O6P2.2C2H3N/c1-33-29-43(57(9,10)11)53-49(37(33)5)50-38(6)34(2)30-44(58(12,13)14)54(50)64-67(63-53)61-47-27-23-21-25-41(47)42-26-22-24-28-48(42)62-68-65-55-45(59(15,16)17)31-35(3)39(7)51(55)52-40(8)36(4)32-46(56(52)66-68)60(18,19)20;2*1-2-3/h21-32H,1-20H3;2*1H3.
What are the key properties of bis(acetonitrile);4,8-ditert-butyl-6-[2-[2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine?
bis(acetonitrile);4,8-ditert-butyl-6-[2-[2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 1033.28 g/mol, XLogP of 20.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);4,8-ditert-butyl-6-[2-[2-(4,8-ditert-butyl-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenoxy]-1,2,10,11-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 154728144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).