[4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-6-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-6-yloxyphosphane

C48H58N2O4P2 — CID 21130840

IUPAC[4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-6-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-6-yloxyphosphane
SMILESCc1c(C(C)(C)C)cc(C(C)(C)C)c(OPOc2ccc3ncccc3c2)c1-c1c(C)c(C(C)(C)C)cc(C(C)(C)C)c1OPOc1ccc2ncccc2c1
InChIInChI=1S/C48H58N2O4P2/c1-29-35(45(3,4)5)27-37(47(9,10)11)43(53-55-51-33-19-21-39-31(25-33)17-15-23-49-39)41(29)42-30(2)36(46(6,7)8)28-38(48(12,13)14)44(42)54-56-52-34-20-22-40-32(26-34)18-16-24-50-40/h15-28,55-56H,1-14H3
InChIKeyLFYHLPZNUFTZHT-UHFFFAOYSA-N
MW788.95 g/mol
LogP14.19
Rot. Bonds9

About [4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-6-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-6-yloxyphosphane

[4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-6-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-6-yloxyphosphane (PubChem CID 21130840) has the molecular formula C48H58N2O4P2 and a molecular weight of 788.95 g/mol. Its IUPAC name is [4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-6-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-6-yloxyphosphane.

Molecular Properties

Compound Name[4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-6-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-6-yloxyphosphane
PubChem CID21130840
Molecular FormulaC48H58N2O4P2
Molecular Weight788.95 g/mol
Exact Mass788.39
IUPAC Name[4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-6-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-6-yloxyphosphane
SMILESCc1c(C(C)(C)C)cc(C(C)(C)C)c(OPOc2ccc3ncccc3c2)c1-c1c(C)c(C(C)(C)C)cc(C(C)(C)C)c1OPOc1ccc2ncccc2c1
InChIInChI=1S/C48H58N2O4P2/c1-29-35(45(3,4)5)27-37(47(9,10)11)43(53-55-51-33-19-21-39-31(25-33)17-15-23-49-39)41(29)42-30(2)36(46(6,7)8)28-38(48(12,13)14)44(42)54-56-52-34-20-22-40-32(26-34)18-16-24-50-40/h15-28,55-56H,1-14H3
InChIKeyLFYHLPZNUFTZHT-UHFFFAOYSA-N
XLogP14.19
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.95
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-6-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-6-yloxyphosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13-Hydroxy-10,16-dipyridin-3-yl-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 146294472
Beryllium, bis(benzo(h)quinolin-10-olato-kappaN1,kappaO10)-, (T-4)-
CID 22596848
Bis(10-hydroxybenzo[H]quinolinato)beryllium
CID 15333273
2,2'-[(11BS)-4-Hydroxy-4-oxidodinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-2,6-diyl]bis[quinoline]
CID 118156746
[3-[2-(4-Cyclohexa-1,5-dien-1-yl-6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate
CID 142521167
[3-[2-(4,6-Diphenyl-3-pyridinyl)phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate
CID 154588917
[2-[2-[3,5-Bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-quinolin-2-ylphenyl] trifluoromethanesulfonate
CID 165148775
[2-[2-[3,5-Bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate
CID 165148895
[2-[2-[3,5-Bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-5-quinolin-2-ylphenyl] trifluoromethanesulfonate
CID 166806131
[2-[2-[3,5-Bis[2-[4-(5-methyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate
CID 166806134
6-[6-[5-[6-Hydroxy-5-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]-2-pyridinyl]-3-pyridinyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 136707669
1-(2-Hydroxynaphthalen-1-yl)naphthalen-2-ol;1,10-phenanthroline
CID 139056035

Frequently Asked Questions

What is the IUPAC name of [4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-6-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-6-yloxyphosphane?
The IUPAC name of [4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-6-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-6-yloxyphosphane (CID 21130840) is [4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-6-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-6-yloxyphosphane.
What is the SMILES notation for [4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-6-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-6-yloxyphosphane?
The canonical SMILES for [4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-6-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-6-yloxyphosphane is Cc1c(C(C)(C)C)cc(C(C)(C)C)c(OPOc2ccc3ncccc3c2)c1-c1c(C)c(C(C)(C)C)cc(C(C)(C)C)c1OPOc1ccc2ncccc2c1.
What is the InChIKey of [4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-6-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-6-yloxyphosphane?
The InChIKey is LFYHLPZNUFTZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N2O4P2/c1-29-35(45(3,4)5)27-37(47(9,10)11)43(53-55-51-33-19-21-39-31(25-33)17-15-23-49-39)41(29)42-30(2)36(46(6,7)8)28-38(48(12,13)14)44(42)54-56-52-34-20-22-40-32(26-34)18-16-24-50-40/h15-28,55-56H,1-14H3.
What are the key properties of [4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-6-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-6-yloxyphosphane?
[4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-6-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-6-yloxyphosphane has a molecular weight of 788.95 g/mol, XLogP of 14.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-6-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-6-yloxyphosphane is sourced from PubChem (CID 21130840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).