5-[13-(3,5-dihydroxyphenyl)pentacen-6-yl]benzene-1,3-diol

C34H22O4 — CID 102071732

IUPAC5-[13-(3,5-dihydroxyphenyl)pentacen-6-yl]benzene-1,3-diol
SMILESOc1cc(O)cc(-c2c3cc4ccccc4cc3c(-c3cc(O)cc(O)c3)c3cc4ccccc4cc23)c1
InChIInChI=1S/C34H22O4/c35-25-9-23(10-26(36)17-25)33-29-13-19-5-1-2-6-20(19)14-30(29)34(24-11-27(37)18-28(38)12-24)32-16-22-8-4-3-7-21(22)15-31(32)33/h1-18,35-38H
InChIKeyDYKNJKWREGPPBK-UHFFFAOYSA-N
MW494.55 g/mol
LogP8.46
Rot. Bonds2

About 5-[13-(3,5-dihydroxyphenyl)pentacen-6-yl]benzene-1,3-diol

5-[13-(3,5-dihydroxyphenyl)pentacen-6-yl]benzene-1,3-diol (PubChem CID 102071732) has the molecular formula C34H22O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is 5-[13-(3,5-dihydroxyphenyl)pentacen-6-yl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[13-(3,5-dihydroxyphenyl)pentacen-6-yl]benzene-1,3-diol
PubChem CID102071732
Molecular FormulaC34H22O4
Molecular Weight494.55 g/mol
Exact Mass494.15
IUPAC Name5-[13-(3,5-dihydroxyphenyl)pentacen-6-yl]benzene-1,3-diol
SMILESOc1cc(O)cc(-c2c3cc4ccccc4cc3c(-c3cc(O)cc(O)c3)c3cc4ccccc4cc23)c1
InChIInChI=1S/C34H22O4/c35-25-9-23(10-26(36)17-25)33-29-13-19-5-1-2-6-20(19)14-30(29)34(24-11-27(37)18-28(38)12-24)32-16-22-8-4-3-7-21(22)15-31(32)33/h1-18,35-38H
InChIKeyDYKNJKWREGPPBK-UHFFFAOYSA-N
XLogP8.46
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 58.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[10-(3,5-dihydroxyphenyl)anthracen-9-yl]benzene-1,3-diol
CID 11047500
4-[2,3,4-tris(4-hydroxyphenyl)anthracen-1-yl]phenol
CID 54527880
6,13-bis(4-phenylphenyl)pentacene;ruthenium
CID 161148956
5-[10-(3,5-dihydroxyphenyl)anthracen-9-yl]benzene-1,3-diol;ethanol
CID 71422766
5,12-bis[4-(4-phenylphenyl)phenyl]tetracene
CID 140754623
6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-ol
CID 58876156
3-anthracen-9-ylphenol
CID 91210590
5,12-bis(3-naphthalen-2-ylphenyl)tetracene
CID 58434984
5,12-diphenyltetracene;5,6,11,12-tetraphenyltetracene
CID 160818251
19,30-diphenylheptacyclo[16.12.0.03,16.04,13.06,11.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
CID 22900026
9-naphthalen-2-yl-10-[7-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]anthracene
CID 153438358
5-(6-hydroxynaphthalen-2-yl)benzene-1,3-diol
CID 11514345

Frequently Asked Questions

What is the IUPAC name of 5-[13-(3,5-dihydroxyphenyl)pentacen-6-yl]benzene-1,3-diol?
The IUPAC name of 5-[13-(3,5-dihydroxyphenyl)pentacen-6-yl]benzene-1,3-diol (CID 102071732) is 5-[13-(3,5-dihydroxyphenyl)pentacen-6-yl]benzene-1,3-diol.
What is the SMILES notation for 5-[13-(3,5-dihydroxyphenyl)pentacen-6-yl]benzene-1,3-diol?
The canonical SMILES for 5-[13-(3,5-dihydroxyphenyl)pentacen-6-yl]benzene-1,3-diol is Oc1cc(O)cc(-c2c3cc4ccccc4cc3c(-c3cc(O)cc(O)c3)c3cc4ccccc4cc23)c1.
What is the InChIKey of 5-[13-(3,5-dihydroxyphenyl)pentacen-6-yl]benzene-1,3-diol?
The InChIKey is DYKNJKWREGPPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22O4/c35-25-9-23(10-26(36)17-25)33-29-13-19-5-1-2-6-20(19)14-30(29)34(24-11-27(37)18-28(38)12-24)32-16-22-8-4-3-7-21(22)15-31(32)33/h1-18,35-38H.
What are the key properties of 5-[13-(3,5-dihydroxyphenyl)pentacen-6-yl]benzene-1,3-diol?
5-[13-(3,5-dihydroxyphenyl)pentacen-6-yl]benzene-1,3-diol has a molecular weight of 494.55 g/mol, XLogP of 8.46, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[13-(3,5-dihydroxyphenyl)pentacen-6-yl]benzene-1,3-diol is sourced from PubChem (CID 102071732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).