ethane;6-[9-(6-hydroxyhexyl)perylen-3-yl]hexan-1-ol

C34H42O2 — CID 145401307

IUPACethane;6-[9-(6-hydroxyhexyl)perylen-3-yl]hexan-1-ol
SMILESCC.OCCCCCCc1ccc2c3cccc4c(CCCCCCO)ccc(c5cccc1c52)c43
InChIInChI=1S/C32H36O2.C2H6/c33-21-7-3-1-5-11-23-17-19-29-28-16-10-14-26-24(12-6-2-4-8-22-34)18-20-30(32(26)28)27-15-9-13-25(23)31(27)29;1-2/h9-10,13-20,33-34H,1-8,11-12,21-22H2;1-2H3
InChIKeyKZEDNQCXTJLOCZ-UHFFFAOYSA-N
MW482.71 g/mol
LogP8.95
Rot. Bonds12

About ethane;6-[9-(6-hydroxyhexyl)perylen-3-yl]hexan-1-ol

ethane;6-[9-(6-hydroxyhexyl)perylen-3-yl]hexan-1-ol (PubChem CID 145401307) has the molecular formula C34H42O2 and a molecular weight of 482.71 g/mol. Its IUPAC name is ethane;6-[9-(6-hydroxyhexyl)perylen-3-yl]hexan-1-ol.

Molecular Properties

Compound Nameethane;6-[9-(6-hydroxyhexyl)perylen-3-yl]hexan-1-ol
PubChem CID145401307
Molecular FormulaC34H42O2
Molecular Weight482.71 g/mol
Exact Mass482.32
IUPAC Nameethane;6-[9-(6-hydroxyhexyl)perylen-3-yl]hexan-1-ol
SMILESCC.OCCCCCCc1ccc2c3cccc4c(CCCCCCO)ccc(c5cccc1c52)c43
InChIInChI=1S/C32H36O2.C2H6/c33-21-7-3-1-5-11-23-17-19-29-28-16-10-14-26-24(12-6-2-4-8-22-34)18-20-30(32(26)28)27-15-9-13-25(23)31(27)29;1-2/h9-10,13-20,33-34H,1-8,11-12,21-22H2;1-2H3
InChIKeyKZEDNQCXTJLOCZ-UHFFFAOYSA-N
XLogP8.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

13-perylen-3-yltridecanoic acid
CID 71347967
1-(7-pyren-1-ylheptyl)pyrene
CID 71394703
1-(22-pyren-1-yldocosyl)pyrene
CID 71394694
3-naphthalen-1-ylpropan-1-ol
CID 14711518
1-hexadecylpyrene
CID 12966317
4,9-dihexylpicene
CID 58426524
4,9-didodecylpicene
CID 58426566
4-(4-hydroxybutyl)naphthalene-1-carboxamide
CID 90789019
methyl 4-(9,10-dibromoperylen-3-yl)butanoate
CID 155206199
4-ethyl-1,5-dipentylnaphthalene
CID 90697444
1,6-dioctadecylpyrene
CID 59510038
1-hexylbenzo[a]pyrene
CID 139846085

Frequently Asked Questions

What is the IUPAC name of ethane;6-[9-(6-hydroxyhexyl)perylen-3-yl]hexan-1-ol?
The IUPAC name of ethane;6-[9-(6-hydroxyhexyl)perylen-3-yl]hexan-1-ol (CID 145401307) is ethane;6-[9-(6-hydroxyhexyl)perylen-3-yl]hexan-1-ol.
What is the SMILES notation for ethane;6-[9-(6-hydroxyhexyl)perylen-3-yl]hexan-1-ol?
The canonical SMILES for ethane;6-[9-(6-hydroxyhexyl)perylen-3-yl]hexan-1-ol is CC.OCCCCCCc1ccc2c3cccc4c(CCCCCCO)ccc(c5cccc1c52)c43.
What is the InChIKey of ethane;6-[9-(6-hydroxyhexyl)perylen-3-yl]hexan-1-ol?
The InChIKey is KZEDNQCXTJLOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O2.C2H6/c33-21-7-3-1-5-11-23-17-19-29-28-16-10-14-26-24(12-6-2-4-8-22-34)18-20-30(32(26)28)27-15-9-13-25(23)31(27)29;1-2/h9-10,13-20,33-34H,1-8,11-12,21-22H2;1-2H3.
What are the key properties of ethane;6-[9-(6-hydroxyhexyl)perylen-3-yl]hexan-1-ol?
ethane;6-[9-(6-hydroxyhexyl)perylen-3-yl]hexan-1-ol has a molecular weight of 482.71 g/mol, XLogP of 8.95, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[9-(6-hydroxyhexyl)perylen-3-yl]hexan-1-ol is sourced from PubChem (CID 145401307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).