2,6-bis(4-hexylphenyl)-5,8-dihydroxynaphthalene-1,4-dione

C34H38O4 — CID 57142110

IUPAC2,6-bis(4-hexylphenyl)-5,8-dihydroxynaphthalene-1,4-dione
SMILESCCCCCCc1ccc(C2=CC(=O)c3c(O)c(-c4ccc(CCCCCC)cc4)cc(O)c3C2=O)cc1
InChIInChI=1S/C34H38O4/c1-3-5-7-9-11-23-13-17-25(18-14-23)27-21-29(35)32-31(33(27)37)30(36)22-28(34(32)38)26-19-15-24(16-20-26)12-10-8-6-4-2/h13-22,35,37H,3-12H2,1-2H3
InChIKeyJIADHDVLVAMPGF-UHFFFAOYSA-N
MW510.67 g/mol
LogP8.47
Rot. Bonds12

About 2,6-bis(4-hexylphenyl)-5,8-dihydroxynaphthalene-1,4-dione

2,6-bis(4-hexylphenyl)-5,8-dihydroxynaphthalene-1,4-dione (PubChem CID 57142110) has the molecular formula C34H38O4 and a molecular weight of 510.67 g/mol. Its IUPAC name is 2,6-bis(4-hexylphenyl)-5,8-dihydroxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2,6-bis(4-hexylphenyl)-5,8-dihydroxynaphthalene-1,4-dione
PubChem CID57142110
Molecular FormulaC34H38O4
Molecular Weight510.67 g/mol
Exact Mass510.28
IUPAC Name2,6-bis(4-hexylphenyl)-5,8-dihydroxynaphthalene-1,4-dione
SMILESCCCCCCc1ccc(C2=CC(=O)c3c(O)c(-c4ccc(CCCCCC)cc4)cc(O)c3C2=O)cc1
InChIInChI=1S/C34H38O4/c1-3-5-7-9-11-23-13-17-25(18-14-23)27-21-29(35)32-31(33(27)37)30(36)22-28(34(32)38)26-19-15-24(16-20-26)12-10-8-6-4-2/h13-22,35,37H,3-12H2,1-2H3
InChIKeyJIADHDVLVAMPGF-UHFFFAOYSA-N
XLogP8.47
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

3-(4-pentylphenyl)benzene-1,2-diol
CID 70366115
5,8-dihydroxy-2-(4-octylphenyl)sulfanylnaphthalene-1,4-dione
CID 54218381
8-amino-5-hydroxy-4-imino-6-(4-pentylphenyl)naphthalen-1-one
CID 135709754
5,8-dihydroxy-2-(4-pentylphenyl)sulfanylnaphthalene-1,4-dione
CID 54177563
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
2,5-difluoro-4-[4-(4-octylphenyl)phenyl]phenol
CID 54446748
5-ethyl-2-(3-hydroxypropyl)-4-(4-nonylphenyl)phenol
CID 155425375
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014
2,5,8,11,20-pentakis(4-octylphenyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene
CID 101237602
4-bromo-1-[4-bromo-2-(4-hexylphenyl)phenyl]-2-(4-hexylphenyl)benzene
CID 129157265
3-[4-(4-pentylphenyl)phenyl]propan-1-ol
CID 86125819
4-nonylbenzenesulfonamide
CID 19845394

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-hexylphenyl)-5,8-dihydroxynaphthalene-1,4-dione?
The IUPAC name of 2,6-bis(4-hexylphenyl)-5,8-dihydroxynaphthalene-1,4-dione (CID 57142110) is 2,6-bis(4-hexylphenyl)-5,8-dihydroxynaphthalene-1,4-dione.
What is the SMILES notation for 2,6-bis(4-hexylphenyl)-5,8-dihydroxynaphthalene-1,4-dione?
The canonical SMILES for 2,6-bis(4-hexylphenyl)-5,8-dihydroxynaphthalene-1,4-dione is CCCCCCc1ccc(C2=CC(=O)c3c(O)c(-c4ccc(CCCCCC)cc4)cc(O)c3C2=O)cc1.
What is the InChIKey of 2,6-bis(4-hexylphenyl)-5,8-dihydroxynaphthalene-1,4-dione?
The InChIKey is JIADHDVLVAMPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O4/c1-3-5-7-9-11-23-13-17-25(18-14-23)27-21-29(35)32-31(33(27)37)30(36)22-28(34(32)38)26-19-15-24(16-20-26)12-10-8-6-4-2/h13-22,35,37H,3-12H2,1-2H3.
What are the key properties of 2,6-bis(4-hexylphenyl)-5,8-dihydroxynaphthalene-1,4-dione?
2,6-bis(4-hexylphenyl)-5,8-dihydroxynaphthalene-1,4-dione has a molecular weight of 510.67 g/mol, XLogP of 8.47, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-hexylphenyl)-5,8-dihydroxynaphthalene-1,4-dione is sourced from PubChem (CID 57142110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).