butyl-dodecyl-[5-(3-heptyl-2-naphthalen-1-yl-1H-inden-1-yl)pentyl]phosphane

C47H71P — CID 90901705

IUPACbutyl-dodecyl-[5-(3-heptyl-2-naphthalen-1-yl-1H-inden-1-yl)pentyl]phosphane
SMILESCCCCCCCCCCCCP(CCCC)CCCCCC1C(c2cccc3ccccc23)=C(CCCCCCC)c2ccccc21
InChIInChI=1S/C47H71P/c1-4-7-10-12-13-14-15-16-18-26-38-48(37-9-6-3)39-27-19-21-35-46-43-33-25-24-32-42(43)45(34-20-17-11-8-5-2)47(46)44-36-28-30-40-29-22-23-31-41(40)44/h22-25,28-33,36,46H,4-21,26-27,34-35,37-39H2,1-3H3
InChIKeyCPKHFBCHJXPMJV-UHFFFAOYSA-N
MW667.06 g/mol
LogP15.97
Rot. Bonds27

About butyl-dodecyl-[5-(3-heptyl-2-naphthalen-1-yl-1H-inden-1-yl)pentyl]phosphane

butyl-dodecyl-[5-(3-heptyl-2-naphthalen-1-yl-1H-inden-1-yl)pentyl]phosphane (PubChem CID 90901705) has the molecular formula C47H71P and a molecular weight of 667.06 g/mol. Its IUPAC name is butyl-dodecyl-[5-(3-heptyl-2-naphthalen-1-yl-1H-inden-1-yl)pentyl]phosphane.

Molecular Properties

Compound Namebutyl-dodecyl-[5-(3-heptyl-2-naphthalen-1-yl-1H-inden-1-yl)pentyl]phosphane
PubChem CID90901705
Molecular FormulaC47H71P
Molecular Weight667.06 g/mol
Exact Mass666.53
IUPAC Namebutyl-dodecyl-[5-(3-heptyl-2-naphthalen-1-yl-1H-inden-1-yl)pentyl]phosphane
SMILESCCCCCCCCCCCCP(CCCC)CCCCCC1C(c2cccc3ccccc23)=C(CCCCCCC)c2ccccc21
InChIInChI=1S/C47H71P/c1-4-7-10-12-13-14-15-16-18-26-38-48(37-9-6-3)39-27-19-21-35-46-43-33-25-24-32-42(43)45(34-20-17-11-8-5-2)47(46)44-36-28-30-40-29-22-23-31-41(40)44/h22-25,28-33,36,46H,4-21,26-27,34-35,37-39H2,1-3H3
InChIKeyCPKHFBCHJXPMJV-UHFFFAOYSA-N
XLogP15.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.06
LogP ≤ 515.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9-nonyl-9H-fluorene
CID 22568532
1-naphthalen-1-yl-3-pentylnaphthalene
CID 23002709
1-(3-pentyl-1H-inden-2-yl)naphthalene
CID 173084421
phenylmethanamine;trioctylphosphane
CID 174278232
1-tetradecylnaphthalene
CID 14402128
2-ethyl-1-[2-(2-ethyl-3-hexyl-1H-inden-1-yl)propan-2-yl]-3-hexyl-1H-indene
CID 139962852
heptane;phenanthrene
CID 157482146
1,3-didodecyl-1H-indene
CID 177256728
dibutyl(tetradecyl)phosphane
CID 118319275
potassium;hydride;1-octylnaphthalene
CID 173443599
dibutyl-[[2-(dibutylphosphanylmethyl)-1,2-dihydroacenaphthylen-1-yl]methyl]phosphane
CID 54128572
4-hexyl-2-hydroxy-4H-isoquinoline-1,3-dione
CID 51041923

Frequently Asked Questions

What is the IUPAC name of butyl-dodecyl-[5-(3-heptyl-2-naphthalen-1-yl-1H-inden-1-yl)pentyl]phosphane?
The IUPAC name of butyl-dodecyl-[5-(3-heptyl-2-naphthalen-1-yl-1H-inden-1-yl)pentyl]phosphane (CID 90901705) is butyl-dodecyl-[5-(3-heptyl-2-naphthalen-1-yl-1H-inden-1-yl)pentyl]phosphane.
What is the SMILES notation for butyl-dodecyl-[5-(3-heptyl-2-naphthalen-1-yl-1H-inden-1-yl)pentyl]phosphane?
The canonical SMILES for butyl-dodecyl-[5-(3-heptyl-2-naphthalen-1-yl-1H-inden-1-yl)pentyl]phosphane is CCCCCCCCCCCCP(CCCC)CCCCCC1C(c2cccc3ccccc23)=C(CCCCCCC)c2ccccc21.
What is the InChIKey of butyl-dodecyl-[5-(3-heptyl-2-naphthalen-1-yl-1H-inden-1-yl)pentyl]phosphane?
The InChIKey is CPKHFBCHJXPMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H71P/c1-4-7-10-12-13-14-15-16-18-26-38-48(37-9-6-3)39-27-19-21-35-46-43-33-25-24-32-42(43)45(34-20-17-11-8-5-2)47(46)44-36-28-30-40-29-22-23-31-41(40)44/h22-25,28-33,36,46H,4-21,26-27,34-35,37-39H2,1-3H3.
What are the key properties of butyl-dodecyl-[5-(3-heptyl-2-naphthalen-1-yl-1H-inden-1-yl)pentyl]phosphane?
butyl-dodecyl-[5-(3-heptyl-2-naphthalen-1-yl-1H-inden-1-yl)pentyl]phosphane has a molecular weight of 667.06 g/mol, XLogP of 15.97, 27 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-dodecyl-[5-(3-heptyl-2-naphthalen-1-yl-1H-inden-1-yl)pentyl]phosphane is sourced from PubChem (CID 90901705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).