hydroxy(oxo)phosphanium;1,2,3,4-tetrakis(2,3-ditert-butylphenyl)biphenylene

C68H90O2P+ — CID 162086904

IUPAChydroxy(oxo)phosphanium;1,2,3,4-tetrakis(2,3-ditert-butylphenyl)biphenylene
SMILESCC(C)(C)c1cccc(-c2c(-c3cccc(C(C)(C)C)c3C(C)(C)C)c(-c3cccc(C(C)(C)C)c3C(C)(C)C)c3c(c2-c2cccc(C(C)(C)C)c2C(C)(C)C)=c2ccccc2=3)c1C(C)(C)C.O=[PH+]O
InChIInChI=1S/C68H88.HO2P/c1-61(2,3)47-37-27-33-43(57(47)65(13,14)15)53-51-41-31-25-26-32-42(41)52(51)54(44-34-28-38-48(62(4,5)6)58(44)66(16,17)18)56(46-36-30-40-50(64(10,11)12)60(46)68(22,23)24)55(53)45-35-29-39-49(63(7,8)9)59(45)67(19,20)21;1-3-2/h25-40H,1-24H3;3H/p+1
InChIKeyLEHHVVYGPFWJEE-UHFFFAOYSA-O
MW970.44 g/mol
LogP19.54
Rot. Bonds4

About hydroxy(oxo)phosphanium;1,2,3,4-tetrakis(2,3-ditert-butylphenyl)biphenylene

hydroxy(oxo)phosphanium;1,2,3,4-tetrakis(2,3-ditert-butylphenyl)biphenylene (PubChem CID 162086904) has the molecular formula C68H90O2P+ and a molecular weight of 970.44 g/mol. Its IUPAC name is hydroxy(oxo)phosphanium;1,2,3,4-tetrakis(2,3-ditert-butylphenyl)biphenylene.

Molecular Properties

Compound Namehydroxy(oxo)phosphanium;1,2,3,4-tetrakis(2,3-ditert-butylphenyl)biphenylene
PubChem CID162086904
Molecular FormulaC68H90O2P+
Molecular Weight970.44 g/mol
Exact Mass969.67
IUPAC Namehydroxy(oxo)phosphanium;1,2,3,4-tetrakis(2,3-ditert-butylphenyl)biphenylene
SMILESCC(C)(C)c1cccc(-c2c(-c3cccc(C(C)(C)C)c3C(C)(C)C)c(-c3cccc(C(C)(C)C)c3C(C)(C)C)c3c(c2-c2cccc(C(C)(C)C)c2C(C)(C)C)=c2ccccc2=3)c1C(C)(C)C.O=[PH+]O
InChIInChI=1S/C68H88.HO2P/c1-61(2,3)47-37-27-33-43(57(47)65(13,14)15)53-51-41-31-25-26-32-42(41)52(51)54(44-34-28-38-48(62(4,5)6)58(44)66(16,17)18)56(46-36-30-40-50(64(10,11)12)60(46)68(22,23)24)55(53)45-35-29-39-49(63(7,8)9)59(45)67(19,20)21;1-3-2/h25-40H,1-24H3;3H/p+1
InChIKeyLEHHVVYGPFWJEE-UHFFFAOYSA-O
XLogP19.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.44
LogP ≤ 519.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydroxy(oxo)phosphanium;1,2,3,4-tetrakis(2,3-ditert-butylphenyl)biphenylene?
The IUPAC name of hydroxy(oxo)phosphanium;1,2,3,4-tetrakis(2,3-ditert-butylphenyl)biphenylene (CID 162086904) is hydroxy(oxo)phosphanium;1,2,3,4-tetrakis(2,3-ditert-butylphenyl)biphenylene.
What is the SMILES notation for hydroxy(oxo)phosphanium;1,2,3,4-tetrakis(2,3-ditert-butylphenyl)biphenylene?
The canonical SMILES for hydroxy(oxo)phosphanium;1,2,3,4-tetrakis(2,3-ditert-butylphenyl)biphenylene is CC(C)(C)c1cccc(-c2c(-c3cccc(C(C)(C)C)c3C(C)(C)C)c(-c3cccc(C(C)(C)C)c3C(C)(C)C)c3c(c2-c2cccc(C(C)(C)C)c2C(C)(C)C)=c2ccccc2=3)c1C(C)(C)C.O=[PH+]O.
What is the InChIKey of hydroxy(oxo)phosphanium;1,2,3,4-tetrakis(2,3-ditert-butylphenyl)biphenylene?
The InChIKey is LEHHVVYGPFWJEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C68H88.HO2P/c1-61(2,3)47-37-27-33-43(57(47)65(13,14)15)53-51-41-31-25-26-32-42(41)52(51)54(44-34-28-38-48(62(4,5)6)58(44)66(16,17)18)56(46-36-30-40-50(64(10,11)12)60(46)68(22,23)24)55(53)45-35-29-39-49(63(7,8)9)59(45)67(19,20)21;1-3-2/h25-40H,1-24H3;3H/p+1.
What are the key properties of hydroxy(oxo)phosphanium;1,2,3,4-tetrakis(2,3-ditert-butylphenyl)biphenylene?
hydroxy(oxo)phosphanium;1,2,3,4-tetrakis(2,3-ditert-butylphenyl)biphenylene has a molecular weight of 970.44 g/mol, XLogP of 19.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy(oxo)phosphanium;1,2,3,4-tetrakis(2,3-ditert-butylphenyl)biphenylene is sourced from PubChem (CID 162086904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).