(3,6-ditert-butylnaphthalen-2-yl)oxy-[4-[(3,6-ditert-butylnaphthalen-2-yl)oxymethylphosphanyloxy]pentan-2-yloxy]phosphane

C42H60O4P2 — CID 21130829

IUPAC(3,6-ditert-butylnaphthalen-2-yl)oxy-[4-[(3,6-ditert-butylnaphthalen-2-yl)oxymethylphosphanyloxy]pentan-2-yloxy]phosphane
SMILESCC(CC(C)OPOc1cc2ccc(C(C)(C)C)cc2cc1C(C)(C)C)OPCOc1cc2ccc(C(C)(C)C)cc2cc1C(C)(C)C
InChIInChI=1S/C42H60O4P2/c1-27(44-47-26-43-37-24-29-15-17-33(39(3,4)5)20-31(29)22-35(37)41(9,10)11)19-28(2)45-48-46-38-25-30-16-18-34(40(6,7)8)21-32(30)23-36(38)42(12,13)14/h15-18,20-25,27-28,47-48H,19,26H2,1-14H3
InChIKeyPWULFJBVLGKATE-UHFFFAOYSA-N
MW690.89 g/mol
LogP12.90
Rot. Bonds11

About (3,6-ditert-butylnaphthalen-2-yl)oxy-[4-[(3,6-ditert-butylnaphthalen-2-yl)oxymethylphosphanyloxy]pentan-2-yloxy]phosphane

(3,6-ditert-butylnaphthalen-2-yl)oxy-[4-[(3,6-ditert-butylnaphthalen-2-yl)oxymethylphosphanyloxy]pentan-2-yloxy]phosphane (PubChem CID 21130829) has the molecular formula C42H60O4P2 and a molecular weight of 690.89 g/mol. Its IUPAC name is (3,6-ditert-butylnaphthalen-2-yl)oxy-[4-[(3,6-ditert-butylnaphthalen-2-yl)oxymethylphosphanyloxy]pentan-2-yloxy]phosphane.

Molecular Properties

Compound Name(3,6-ditert-butylnaphthalen-2-yl)oxy-[4-[(3,6-ditert-butylnaphthalen-2-yl)oxymethylphosphanyloxy]pentan-2-yloxy]phosphane
PubChem CID21130829
Molecular FormulaC42H60O4P2
Molecular Weight690.89 g/mol
Exact Mass690.40
IUPAC Name(3,6-ditert-butylnaphthalen-2-yl)oxy-[4-[(3,6-ditert-butylnaphthalen-2-yl)oxymethylphosphanyloxy]pentan-2-yloxy]phosphane
SMILESCC(CC(C)OPOc1cc2ccc(C(C)(C)C)cc2cc1C(C)(C)C)OPCOc1cc2ccc(C(C)(C)C)cc2cc1C(C)(C)C
InChIInChI=1S/C42H60O4P2/c1-27(44-47-26-43-37-24-29-15-17-33(39(3,4)5)20-31(29)22-35(37)41(9,10)11)19-28(2)45-48-46-38-25-30-16-18-34(40(6,7)8)21-32(30)23-36(38)42(12,13)14/h15-18,20-25,27-28,47-48H,19,26H2,1-14H3
InChIKeyPWULFJBVLGKATE-UHFFFAOYSA-N
XLogP12.90
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.89
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,6-ditert-butylnaphthalen-2-yl)oxy-[4-(3,6-ditert-butylnaphthalen-2-yl)oxyphosphanyloxypentan-2-yloxy]phosphane
CID 20688088
(3-tert-butylnaphthalen-2-yl)oxy-[3-[3-(3-tert-butylnaphthalen-2-yl)oxyphosphanyloxynaphthalen-2-yl]naphthalen-2-yl]oxyphosphane
CID 20677953
bis(3,6-ditert-butylnaphthalen-2-yl) (2,4-ditert-butylphenyl) phosphite
CID 23002702
(3,6-ditert-butylnaphthalen-2-yl) dihydrogen phosphate
CID 162260260
(2-tert-butylphenyl) bis(3,6-ditert-butylnaphthalen-2-yl) phosphite
CID 23002710
2,6-ditert-butylanthracene
CID 15740416
bis(3,6-ditert-butylnaphthalen-2-yl) [4-(trifluoromethyl)phenyl] phosphite
CID 19087200
(2,4-ditert-butylphenoxy)-[2-[(2,4-ditert-butylphenoxy)phosphanyloxymethyl]phenoxy]phosphane
CID 59422614
(2,4-ditert-butylphenoxy)-methylphosphane
CID 23594675
(3,6-ditert-butylnaphthalen-2-yl) (2-naphthalen-2-ylphenyl) hydrogen phosphite
CID 19087237
dibismuth;tris((2,4-ditert-butylphenyl) phosphite)
CID 159144248
2-bis(2,4-ditert-butylphenoxy)phosphanylethyl-bis(2,4-ditert-butylphenoxy)phosphane
CID 139718939

Frequently Asked Questions

What is the IUPAC name of (3,6-ditert-butylnaphthalen-2-yl)oxy-[4-[(3,6-ditert-butylnaphthalen-2-yl)oxymethylphosphanyloxy]pentan-2-yloxy]phosphane?
The IUPAC name of (3,6-ditert-butylnaphthalen-2-yl)oxy-[4-[(3,6-ditert-butylnaphthalen-2-yl)oxymethylphosphanyloxy]pentan-2-yloxy]phosphane (CID 21130829) is (3,6-ditert-butylnaphthalen-2-yl)oxy-[4-[(3,6-ditert-butylnaphthalen-2-yl)oxymethylphosphanyloxy]pentan-2-yloxy]phosphane.
What is the SMILES notation for (3,6-ditert-butylnaphthalen-2-yl)oxy-[4-[(3,6-ditert-butylnaphthalen-2-yl)oxymethylphosphanyloxy]pentan-2-yloxy]phosphane?
The canonical SMILES for (3,6-ditert-butylnaphthalen-2-yl)oxy-[4-[(3,6-ditert-butylnaphthalen-2-yl)oxymethylphosphanyloxy]pentan-2-yloxy]phosphane is CC(CC(C)OPOc1cc2ccc(C(C)(C)C)cc2cc1C(C)(C)C)OPCOc1cc2ccc(C(C)(C)C)cc2cc1C(C)(C)C.
What is the InChIKey of (3,6-ditert-butylnaphthalen-2-yl)oxy-[4-[(3,6-ditert-butylnaphthalen-2-yl)oxymethylphosphanyloxy]pentan-2-yloxy]phosphane?
The InChIKey is PWULFJBVLGKATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60O4P2/c1-27(44-47-26-43-37-24-29-15-17-33(39(3,4)5)20-31(29)22-35(37)41(9,10)11)19-28(2)45-48-46-38-25-30-16-18-34(40(6,7)8)21-32(30)23-36(38)42(12,13)14/h15-18,20-25,27-28,47-48H,19,26H2,1-14H3.
What are the key properties of (3,6-ditert-butylnaphthalen-2-yl)oxy-[4-[(3,6-ditert-butylnaphthalen-2-yl)oxymethylphosphanyloxy]pentan-2-yloxy]phosphane?
(3,6-ditert-butylnaphthalen-2-yl)oxy-[4-[(3,6-ditert-butylnaphthalen-2-yl)oxymethylphosphanyloxy]pentan-2-yloxy]phosphane has a molecular weight of 690.89 g/mol, XLogP of 12.90, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-ditert-butylnaphthalen-2-yl)oxy-[4-[(3,6-ditert-butylnaphthalen-2-yl)oxymethylphosphanyloxy]pentan-2-yloxy]phosphane is sourced from PubChem (CID 21130829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).