[2,3-bis[3,6-di(butan-2-yl)naphthalen-2-yl]phenyl]-trihydroxyphosphanium

C42H52O3P+ — CID 172783037

IUPAC[2,3-bis[3,6-di(butan-2-yl)naphthalen-2-yl]phenyl]-trihydroxyphosphanium
SMILESCCC(C)c1ccc2cc(-c3cccc([P+](O)(O)O)c3-c3cc4ccc(C(C)CC)cc4cc3C(C)CC)c(C(C)CC)cc2c1
InChIInChI=1S/C42H52O3P/c1-9-26(5)30-16-18-32-22-39(37(28(7)11-3)24-34(32)20-30)36-14-13-15-41(46(43,44)45)42(36)40-23-33-19-17-31(27(6)10-2)21-35(33)25-38(40)29(8)12-4/h13-29,43-45H,9-12H2,1-8H3/q+1
InChIKeyYTVPZAUANDPTJS-UHFFFAOYSA-N
MW635.85 g/mol
LogP11.75
Rot. Bonds11

About [2,3-bis[3,6-di(butan-2-yl)naphthalen-2-yl]phenyl]-trihydroxyphosphanium

[2,3-bis[3,6-di(butan-2-yl)naphthalen-2-yl]phenyl]-trihydroxyphosphanium (PubChem CID 172783037) has the molecular formula C42H52O3P+ and a molecular weight of 635.85 g/mol. Its IUPAC name is [2,3-bis[3,6-di(butan-2-yl)naphthalen-2-yl]phenyl]-trihydroxyphosphanium.

Molecular Properties

Compound Name[2,3-bis[3,6-di(butan-2-yl)naphthalen-2-yl]phenyl]-trihydroxyphosphanium
PubChem CID172783037
Molecular FormulaC42H52O3P+
Molecular Weight635.85 g/mol
Exact Mass635.36
IUPAC Name[2,3-bis[3,6-di(butan-2-yl)naphthalen-2-yl]phenyl]-trihydroxyphosphanium
SMILESCCC(C)c1ccc2cc(-c3cccc([P+](O)(O)O)c3-c3cc4ccc(C(C)CC)cc4cc3C(C)CC)c(C(C)CC)cc2c1
InChIInChI=1S/C42H52O3P/c1-9-26(5)30-16-18-32-22-39(37(28(7)11-3)24-34(32)20-30)36-14-13-15-41(46(43,44)45)42(36)40-23-33-19-17-31(27(6)10-2)21-35(33)25-38(40)29(8)12-4/h13-29,43-45H,9-12H2,1-8H3/q+1
InChIKeyYTVPZAUANDPTJS-UHFFFAOYSA-N
XLogP11.75
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.85
LogP ≤ 511.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-butan-2-ylnaphthalene-2,3-diol
CID 134463629
2-butan-2-yl-9-methylpentacene
CID 20764702
6-butan-2-ylbenzo[f][1,3]benzodioxole
CID 142309916
5-butan-2-yl-2-[(2S)-butan-2-yl]phenol
CID 71088611
5-butan-2-yl-2-(4-butan-2-yl-2-hydroxyphenyl)phenol
CID 66659271
ethane;1-naphthalen-2-ylpropan-1-ol
CID 143858826
2-butan-2-ylanthracene;9-butan-2-ylanthracene;butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;3-butan-2-ylphenanthrene;ethane
CID 162227135
1,4-di(butan-2-yl)-2-methylbenzene
CID 58616694
2-bromo-6-butan-2-ylquinoline
CID 102941166
2-(2-butan-2-ylphenyl)-3-methylnaphthalene
CID 144741250
butan-2-ylbenzene;6-butan-2-ylnaphthalen-2-ol;(4-butan-2-ylphenyl)methanol
CID 161227870
argon;[1-(6-butan-2-yl-2-phosphanylnaphthalen-1-yl)naphthalen-2-yl]phosphane
CID 158582716

Frequently Asked Questions

What is the IUPAC name of [2,3-bis[3,6-di(butan-2-yl)naphthalen-2-yl]phenyl]-trihydroxyphosphanium?
The IUPAC name of [2,3-bis[3,6-di(butan-2-yl)naphthalen-2-yl]phenyl]-trihydroxyphosphanium (CID 172783037) is [2,3-bis[3,6-di(butan-2-yl)naphthalen-2-yl]phenyl]-trihydroxyphosphanium.
What is the SMILES notation for [2,3-bis[3,6-di(butan-2-yl)naphthalen-2-yl]phenyl]-trihydroxyphosphanium?
The canonical SMILES for [2,3-bis[3,6-di(butan-2-yl)naphthalen-2-yl]phenyl]-trihydroxyphosphanium is CCC(C)c1ccc2cc(-c3cccc([P+](O)(O)O)c3-c3cc4ccc(C(C)CC)cc4cc3C(C)CC)c(C(C)CC)cc2c1.
What is the InChIKey of [2,3-bis[3,6-di(butan-2-yl)naphthalen-2-yl]phenyl]-trihydroxyphosphanium?
The InChIKey is YTVPZAUANDPTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52O3P/c1-9-26(5)30-16-18-32-22-39(37(28(7)11-3)24-34(32)20-30)36-14-13-15-41(46(43,44)45)42(36)40-23-33-19-17-31(27(6)10-2)21-35(33)25-38(40)29(8)12-4/h13-29,43-45H,9-12H2,1-8H3/q+1.
What are the key properties of [2,3-bis[3,6-di(butan-2-yl)naphthalen-2-yl]phenyl]-trihydroxyphosphanium?
[2,3-bis[3,6-di(butan-2-yl)naphthalen-2-yl]phenyl]-trihydroxyphosphanium has a molecular weight of 635.85 g/mol, XLogP of 11.75, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis[3,6-di(butan-2-yl)naphthalen-2-yl]phenyl]-trihydroxyphosphanium is sourced from PubChem (CID 172783037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).