[8-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] bis(5-methyl-2-propan-2-ylphenyl) phosphite

C54H58O8P2 — CID 58931576

IUPAC[8-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] bis(5-methyl-2-propan-2-ylphenyl) phosphite
SMILESCc1ccc(C(C)C)c(OP(Oc2cc(C)ccc2C(C)C)Oc2cccc3c2C(=O)c2c(OP(Oc4cc(C)ccc4C(C)C)Oc4cc(C)ccc4C(C)C)cccc2C3=O)c1
InChIInChI=1S/C54H58O8P2/c1-31(2)39-23-19-35(9)27-47(39)59-63(60-48-28-36(10)20-24-40(48)32(3)4)57-45-17-13-15-43-51(45)54(56)52-44(53(43)55)16-14-18-46(52)58-64(61-49-29-37(11)21-25-41(49)33(5)6)62-50-30-38(12)22-26-42(50)34(7)8/h13-34H,1-12H3
InChIKeyISGJJOHRXHFIJR-UHFFFAOYSA-N
MW897.00 g/mol
LogP15.72
Rot. Bonds16

About [8-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] bis(5-methyl-2-propan-2-ylphenyl) phosphite

[8-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] bis(5-methyl-2-propan-2-ylphenyl) phosphite (PubChem CID 58931576) has the molecular formula C54H58O8P2 and a molecular weight of 897.00 g/mol. Its IUPAC name is [8-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] bis(5-methyl-2-propan-2-ylphenyl) phosphite.

Molecular Properties

Compound Name[8-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] bis(5-methyl-2-propan-2-ylphenyl) phosphite
PubChem CID58931576
Molecular FormulaC54H58O8P2
Molecular Weight897.00 g/mol
Exact Mass896.36
IUPAC Name[8-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] bis(5-methyl-2-propan-2-ylphenyl) phosphite
SMILESCc1ccc(C(C)C)c(OP(Oc2cc(C)ccc2C(C)C)Oc2cccc3c2C(=O)c2c(OP(Oc4cc(C)ccc4C(C)C)Oc4cc(C)ccc4C(C)C)cccc2C3=O)c1
InChIInChI=1S/C54H58O8P2/c1-31(2)39-23-19-35(9)27-47(39)59-63(60-48-28-36(10)20-24-40(48)32(3)4)57-45-17-13-15-43-51(45)54(56)52-44(53(43)55)16-14-18-46(52)58-64(61-49-29-37(11)21-25-41(49)33(5)6)62-50-30-38(12)22-26-42(50)34(7)8/h13-34H,1-12H3
InChIKeyISGJJOHRXHFIJR-UHFFFAOYSA-N
XLogP15.72
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.00
LogP ≤ 515.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethyl-1-propan-2-ylbenzene;[8-[methyl-(5-methyl-2-propan-2-ylphenoxy)phosphanyl]oxy-9,10-dioxoanthracen-1-yl] bis(5-methyl-2-propan-2-ylphenyl) phosphite
CID 142850374
(8-dinaphthalen-2-yloxyphosphanyloxy-9,10-dioxoanthracen-1-yl) dinaphthalen-2-yl phosphite
CID 58931698
1-(2-chloro-4-methylphenoxy)anthracene-9,10-dione
CID 134117733
[2-[bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxymethyl]phenyl] (5-ethyl-2-propan-2-ylphenyl) (5-methyl-2-propan-2-ylphenyl) phosphite
CID 142850621
[8-[hydroxy-(2-propan-2-ylphenoxy)phosphanyl]oxy-9-oxo-10H-anthracen-1-yl] bis(2-propan-2-ylphenyl) phosphite
CID 142850207
[8-bis(2-formylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] (2-formylphenyl) (2-methoxyphenyl) phosphite
CID 58931597
1-hydroxy-2-(1-hydroxyethyl)-8-methoxyanthracene-9,10-dione
CID 11300971
4-methyl-2-methylperoxy-1-propan-2-ylbenzene
CID 135233977
(5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroethanesulfonate
CID 75447874
[2-[2-[hydroxy-(2-propan-2-ylphenoxy)phosphanyl]oxyphenyl]phenyl] bis(2-propan-2-ylphenyl) phosphite
CID 142925487
[5-(4-methylbenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-methylbenzoate
CID 11134561
[2-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxyphenyl]methyl (3-methyl-6-propan-2-ylcyclohexa-1,5-dien-1-yl) (5-methyl-2-propan-2-ylphenyl) phosphite
CID 130412072

Frequently Asked Questions

What is the IUPAC name of [8-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] bis(5-methyl-2-propan-2-ylphenyl) phosphite?
The IUPAC name of [8-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] bis(5-methyl-2-propan-2-ylphenyl) phosphite (CID 58931576) is [8-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] bis(5-methyl-2-propan-2-ylphenyl) phosphite.
What is the SMILES notation for [8-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] bis(5-methyl-2-propan-2-ylphenyl) phosphite?
The canonical SMILES for [8-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] bis(5-methyl-2-propan-2-ylphenyl) phosphite is Cc1ccc(C(C)C)c(OP(Oc2cc(C)ccc2C(C)C)Oc2cccc3c2C(=O)c2c(OP(Oc4cc(C)ccc4C(C)C)Oc4cc(C)ccc4C(C)C)cccc2C3=O)c1.
What is the InChIKey of [8-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] bis(5-methyl-2-propan-2-ylphenyl) phosphite?
The InChIKey is ISGJJOHRXHFIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58O8P2/c1-31(2)39-23-19-35(9)27-47(39)59-63(60-48-28-36(10)20-24-40(48)32(3)4)57-45-17-13-15-43-51(45)54(56)52-44(53(43)55)16-14-18-46(52)58-64(61-49-29-37(11)21-25-41(49)33(5)6)62-50-30-38(12)22-26-42(50)34(7)8/h13-34H,1-12H3.
What are the key properties of [8-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] bis(5-methyl-2-propan-2-ylphenyl) phosphite?
[8-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] bis(5-methyl-2-propan-2-ylphenyl) phosphite has a molecular weight of 897.00 g/mol, XLogP of 15.72, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-bis(5-methyl-2-propan-2-ylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] bis(5-methyl-2-propan-2-ylphenyl) phosphite is sourced from PubChem (CID 58931576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).