2,10-ditert-butyl-6-hexoxybenzo[d][1,3,2]benzodioxaphosphepine

C26H37O3P — CID 71195654

IUPAC2,10-ditert-butyl-6-hexoxybenzo[d][1,3,2]benzodioxaphosphepine
SMILESCCCCCCOp1oc2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc2o1
InChIInChI=1S/C26H37O3P/c1-8-9-10-11-16-27-30-28-23-14-12-19(25(2,3)4)17-21(23)22-18-20(26(5,6)7)13-15-24(22)29-30/h12-15,17-18H,8-11,16H2,1-7H3
InChIKeyICEVVEFIAFIGRT-UHFFFAOYSA-N
MW428.55 g/mol
LogP8.89
Rot. Bonds6

About 2,10-ditert-butyl-6-hexoxybenzo[d][1,3,2]benzodioxaphosphepine

2,10-ditert-butyl-6-hexoxybenzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 71195654) has the molecular formula C26H37O3P and a molecular weight of 428.55 g/mol. Its IUPAC name is 2,10-ditert-butyl-6-hexoxybenzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

Compound Name2,10-ditert-butyl-6-hexoxybenzo[d][1,3,2]benzodioxaphosphepine
PubChem CID71195654
Molecular FormulaC26H37O3P
Molecular Weight428.55 g/mol
Exact Mass428.25
IUPAC Name2,10-ditert-butyl-6-hexoxybenzo[d][1,3,2]benzodioxaphosphepine
SMILESCCCCCCOp1oc2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc2o1
InChIInChI=1S/C26H37O3P/c1-8-9-10-11-16-27-30-28-23-14-12-19(25(2,3)4)17-21(23)22-18-20(26(5,6)7)13-15-24(22)29-30/h12-15,17-18H,8-11,16H2,1-7H3
InChIKeyICEVVEFIAFIGRT-UHFFFAOYSA-N
XLogP8.89
TPSA35.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-tert-butyl-9,10-dioctoxyanthracene
CID 139930300
2,8-ditert-butyldibenzofuran
CID 14914466
2-tert-butyl-9,10-bis(4-octylsulfanylbutoxy)anthracene
CID 139902066
3,6-ditert-butyl-9-heptylcarbazole
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3,6-ditert-butyl-9-hexylcarbazole
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7,19-dioctoxy-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58411019
1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione
CID 141165582
CID 139123060
CID 139123060
4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene
CID 102415017
2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-octoxyphenyl)anthracene-9,10-diamine
CID 59372339

Frequently Asked Questions

What is the IUPAC name of 2,10-ditert-butyl-6-hexoxybenzo[d][1,3,2]benzodioxaphosphepine?
The IUPAC name of 2,10-ditert-butyl-6-hexoxybenzo[d][1,3,2]benzodioxaphosphepine (CID 71195654) is 2,10-ditert-butyl-6-hexoxybenzo[d][1,3,2]benzodioxaphosphepine.
What is the SMILES notation for 2,10-ditert-butyl-6-hexoxybenzo[d][1,3,2]benzodioxaphosphepine?
The canonical SMILES for 2,10-ditert-butyl-6-hexoxybenzo[d][1,3,2]benzodioxaphosphepine is CCCCCCOp1oc2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc2o1.
What is the InChIKey of 2,10-ditert-butyl-6-hexoxybenzo[d][1,3,2]benzodioxaphosphepine?
The InChIKey is ICEVVEFIAFIGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37O3P/c1-8-9-10-11-16-27-30-28-23-14-12-19(25(2,3)4)17-21(23)22-18-20(26(5,6)7)13-15-24(22)29-30/h12-15,17-18H,8-11,16H2,1-7H3.
What are the key properties of 2,10-ditert-butyl-6-hexoxybenzo[d][1,3,2]benzodioxaphosphepine?
2,10-ditert-butyl-6-hexoxybenzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 428.55 g/mol, XLogP of 8.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10-ditert-butyl-6-hexoxybenzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 71195654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).