butane;perylene

C24H22 — CID 159762170

IUPACbutane;perylene
SMILESCCCC.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChIInChI=1S/C20H12.C4H10/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;1-3-4-2/h1-12H;3-4H2,1-2H3
InChIKeyNFANDPJYFDNPJK-UHFFFAOYSA-N
MW310.44 g/mol
LogP7.54
Rot. Bonds1

About butane;perylene

butane;perylene (PubChem CID 159762170) has the molecular formula C24H22 and a molecular weight of 310.44 g/mol. Its IUPAC name is butane;perylene.

Molecular Properties

Compound Namebutane;perylene
PubChem CID159762170
Molecular FormulaC24H22
Molecular Weight310.44 g/mol
Exact Mass310.17
IUPAC Namebutane;perylene
SMILESCCCC.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChIInChI=1S/C20H12.C4H10/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;1-3-4-2/h1-12H;3-4H2,1-2H3
InChIKeyNFANDPJYFDNPJK-UHFFFAOYSA-N
XLogP7.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-chloropentane;perylene
CID 174651563
heptadecacyclo[28.20.2.22,5.26,9.231,34.110,14.135,39.03,26.04,23.07,22.08,19.027,51.032,47.033,44.048,52.018,56.043,53]hexaconta-1(51),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29,31(55),32(47),33(44),34(54),35,37,39(53),40,42,45,48(52),49,57,59-triacontaene
CID 86057292
ethane-1,2-diol;perylene
CID 87614452
3,4-dimethylperylene
CID 20583839
1,2,3,4,5,6,7,8-octafluoronaphthalene;perylene
CID 175456398
benzene;ethane;methane;naphthalene;perylene;phenanthrene
CID 158942771
butane;ethane;naphthalene-1,8-diol
CID 91186616
butane;naphthalen-1-ol
CID 142905950
acetic acid;perylene
CID 175230474
3-butan-2-ylperylene
CID 22974645
tridecacyclo[26.12.2.25,8.19,13.129,33.02,24.04,22.06,21.07,18.025,41.038,42.017,44.037,43]hexatetraconta-1(41),2(24),3,5,7,9,11,13(44),14,16,18,20,22,25,27,29,31,33(43),34,36,38(42),39,45-tricosaene
CID 123956616
benzene-1,2-diol;perylene
CID 175494116

Frequently Asked Questions

What is the IUPAC name of butane;perylene?
The IUPAC name of butane;perylene (CID 159762170) is butane;perylene.
What is the SMILES notation for butane;perylene?
The canonical SMILES for butane;perylene is CCCC.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.
What is the InChIKey of butane;perylene?
The InChIKey is NFANDPJYFDNPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12.C4H10/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;1-3-4-2/h1-12H;3-4H2,1-2H3.
What are the key properties of butane;perylene?
butane;perylene has a molecular weight of 310.44 g/mol, XLogP of 7.54, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;perylene is sourced from PubChem (CID 159762170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).