2,3-bis[4-[(2-hydroxyphenyl)methylideneamino]phenyl]pentacene-6,13-dione

C48H30N2O4 — CID 136683413

IUPAC2,3-bis[4-[(2-hydroxyphenyl)methylideneamino]phenyl]pentacene-6,13-dione
SMILESO=C1c2cc3ccccc3cc2C(=O)c2cc3cc(-c4ccc(/N=C/c5ccccc5O)cc4)c(-c4ccc(/N=C/c5ccccc5O)cc4)cc3cc21
InChIInChI=1S/C48H30N2O4/c51-45-11-5-3-9-33(45)27-49-37-17-13-29(14-18-37)39-23-35-25-43-44(48(54)42-22-32-8-2-1-7-31(32)21-41(42)47(43)53)26-36(35)24-40(39)30-15-19-38(20-16-30)50-28-34-10-4-6-12-46(34)52/h1-28,51-52H/b49-27+,50-28+
InChIKeyQMSRWUGZASEZFB-GBEOFQBWSA-N
MW698.78 g/mol
LogP11.01
Rot. Bonds6

About 2,3-bis[4-[(2-hydroxyphenyl)methylideneamino]phenyl]pentacene-6,13-dione

2,3-bis[4-[(2-hydroxyphenyl)methylideneamino]phenyl]pentacene-6,13-dione (PubChem CID 136683413) has the molecular formula C48H30N2O4 and a molecular weight of 698.78 g/mol. Its IUPAC name is 2,3-bis[4-[(2-hydroxyphenyl)methylideneamino]phenyl]pentacene-6,13-dione.

Molecular Properties

Compound Name2,3-bis[4-[(2-hydroxyphenyl)methylideneamino]phenyl]pentacene-6,13-dione
PubChem CID136683413
Molecular FormulaC48H30N2O4
Molecular Weight698.78 g/mol
Exact Mass698.22
IUPAC Name2,3-bis[4-[(2-hydroxyphenyl)methylideneamino]phenyl]pentacene-6,13-dione
SMILESO=C1c2cc3ccccc3cc2C(=O)c2cc3cc(-c4ccc(/N=C/c5ccccc5O)cc4)c(-c4ccc(/N=C/c5ccccc5O)cc4)cc3cc21
InChIInChI=1S/C48H30N2O4/c51-45-11-5-3-9-33(45)27-49-37-17-13-29(14-18-37)39-23-35-25-43-44(48(54)42-22-32-8-2-1-7-31(32)21-41(42)47(43)53)26-36(35)24-40(39)30-15-19-38(20-16-30)50-28-34-10-4-6-12-46(34)52/h1-28,51-52H/b49-27+,50-28+
InChIKeyQMSRWUGZASEZFB-GBEOFQBWSA-N
XLogP11.01
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.78
LogP ≤ 511.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[4-[(2-hydroxyphenyl)methylideneamino]phenyl]pentacene-6,13-dione?
The IUPAC name of 2,3-bis[4-[(2-hydroxyphenyl)methylideneamino]phenyl]pentacene-6,13-dione (CID 136683413) is 2,3-bis[4-[(2-hydroxyphenyl)methylideneamino]phenyl]pentacene-6,13-dione.
What is the SMILES notation for 2,3-bis[4-[(2-hydroxyphenyl)methylideneamino]phenyl]pentacene-6,13-dione?
The canonical SMILES for 2,3-bis[4-[(2-hydroxyphenyl)methylideneamino]phenyl]pentacene-6,13-dione is O=C1c2cc3ccccc3cc2C(=O)c2cc3cc(-c4ccc(/N=C/c5ccccc5O)cc4)c(-c4ccc(/N=C/c5ccccc5O)cc4)cc3cc21.
What is the InChIKey of 2,3-bis[4-[(2-hydroxyphenyl)methylideneamino]phenyl]pentacene-6,13-dione?
The InChIKey is QMSRWUGZASEZFB-GBEOFQBWSA-N. The full InChI is InChI=1S/C48H30N2O4/c51-45-11-5-3-9-33(45)27-49-37-17-13-29(14-18-37)39-23-35-25-43-44(48(54)42-22-32-8-2-1-7-31(32)21-41(42)47(43)53)26-36(35)24-40(39)30-15-19-38(20-16-30)50-28-34-10-4-6-12-46(34)52/h1-28,51-52H/b49-27+,50-28+.
What are the key properties of 2,3-bis[4-[(2-hydroxyphenyl)methylideneamino]phenyl]pentacene-6,13-dione?
2,3-bis[4-[(2-hydroxyphenyl)methylideneamino]phenyl]pentacene-6,13-dione has a molecular weight of 698.78 g/mol, XLogP of 11.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[4-[(2-hydroxyphenyl)methylideneamino]phenyl]pentacene-6,13-dione is sourced from PubChem (CID 136683413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).