2,9-bis(4-tert-butylphenoxy)pentacene-5,7,12,14-tetrone

C42H34O6 — CID 86088016

IUPAC2,9-bis(4-tert-butylphenoxy)pentacene-5,7,12,14-tetrone
SMILESCC(C)(C)c1ccc(Oc2ccc3c(=O)c4cc5c(=O)c6cc(Oc7ccc(C(C)(C)C)cc7)ccc6c(=O)c5cc4c(=O)c3c2)cc1
InChIInChI=1S/C42H34O6/c1-41(2,3)23-7-11-25(12-8-23)47-27-15-17-29-31(19-27)39(45)35-21-34-36(22-33(35)37(29)43)40(46)32-20-28(16-18-30(32)38(34)44)48-26-13-9-24(10-14-26)42(4,5)6/h7-22H,1-6H3
InChIKeyPGQQHKFHCBZXJT-UHFFFAOYSA-N
MW634.73 g/mol
LogP8.80
Rot. Bonds4

About 2,9-bis(4-tert-butylphenoxy)pentacene-5,7,12,14-tetrone

2,9-bis(4-tert-butylphenoxy)pentacene-5,7,12,14-tetrone (PubChem CID 86088016) has the molecular formula C42H34O6 and a molecular weight of 634.73 g/mol. Its IUPAC name is 2,9-bis(4-tert-butylphenoxy)pentacene-5,7,12,14-tetrone.

Molecular Properties

Compound Name2,9-bis(4-tert-butylphenoxy)pentacene-5,7,12,14-tetrone
PubChem CID86088016
Molecular FormulaC42H34O6
Molecular Weight634.73 g/mol
Exact Mass634.24
IUPAC Name2,9-bis(4-tert-butylphenoxy)pentacene-5,7,12,14-tetrone
SMILESCC(C)(C)c1ccc(Oc2ccc3c(=O)c4cc5c(=O)c6cc(Oc7ccc(C(C)(C)C)cc7)ccc6c(=O)c5cc4c(=O)c3c2)cc1
InChIInChI=1S/C42H34O6/c1-41(2,3)23-7-11-25(12-8-23)47-27-15-17-29-31(19-27)39(45)35-21-34-36(22-33(35)37(29)43)40(46)32-20-28(16-18-30(32)38(34)44)48-26-13-9-24(10-14-26)42(4,5)6/h7-22H,1-6H3
InChIKeyPGQQHKFHCBZXJT-UHFFFAOYSA-N
XLogP8.80
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.73
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3,9-ditert-butylindeno[1,2-b]fluorene-6,12-dione
CID 11784207
5-(4-methoxyphenoxy)indene-1,2,3-trione
CID 58803270
1-tert-butyl-3-(4-tert-butylphenoxy)benzene
CID 58542650
4-(4-tert-butylphenoxy)-2-methoxyaniline
CID 63675564
6-[4-[2-[4-(5,8-dihydroxynaphthalen-2-yl)oxyphenyl]propan-2-yl]phenoxy]naphthalene-1,4-diol
CID 123422321
4-[4-(4-tert-butylphenoxy)phenoxy]phenol
CID 143727417
bis[4-(4-tert-butylphenoxy)phenyl]methanone
CID 130415299
bis[4-(4-tert-butylphenoxy)phenyl]diazene
CID 86182593
1-tert-butyl-4-(4-methylsulfonylphenoxy)benzene
CID 153290833
4-(4-tert-butylphenoxy)-2-chlorobenzoic acid
CID 63512968
4-(4-tert-butylphenoxy)-2-chloropyridine
CID 63777784
4-(4-tert-butylphenoxy)-N-methylaniline
CID 83549428

Frequently Asked Questions

What is the IUPAC name of 2,9-bis(4-tert-butylphenoxy)pentacene-5,7,12,14-tetrone?
The IUPAC name of 2,9-bis(4-tert-butylphenoxy)pentacene-5,7,12,14-tetrone (CID 86088016) is 2,9-bis(4-tert-butylphenoxy)pentacene-5,7,12,14-tetrone.
What is the SMILES notation for 2,9-bis(4-tert-butylphenoxy)pentacene-5,7,12,14-tetrone?
The canonical SMILES for 2,9-bis(4-tert-butylphenoxy)pentacene-5,7,12,14-tetrone is CC(C)(C)c1ccc(Oc2ccc3c(=O)c4cc5c(=O)c6cc(Oc7ccc(C(C)(C)C)cc7)ccc6c(=O)c5cc4c(=O)c3c2)cc1.
What is the InChIKey of 2,9-bis(4-tert-butylphenoxy)pentacene-5,7,12,14-tetrone?
The InChIKey is PGQQHKFHCBZXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34O6/c1-41(2,3)23-7-11-25(12-8-23)47-27-15-17-29-31(19-27)39(45)35-21-34-36(22-33(35)37(29)43)40(46)32-20-28(16-18-30(32)38(34)44)48-26-13-9-24(10-14-26)42(4,5)6/h7-22H,1-6H3.
What are the key properties of 2,9-bis(4-tert-butylphenoxy)pentacene-5,7,12,14-tetrone?
2,9-bis(4-tert-butylphenoxy)pentacene-5,7,12,14-tetrone has a molecular weight of 634.73 g/mol, XLogP of 8.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(4-tert-butylphenoxy)pentacene-5,7,12,14-tetrone is sourced from PubChem (CID 86088016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).