6,11-bis[4-(3-hydroxypropyl)phenoxy]-8-phenylsulfanyltetracene-5,12-dione

C42H34O6S — CID 18991439

IUPAC6,11-bis[4-(3-hydroxypropyl)phenoxy]-8-phenylsulfanyltetracene-5,12-dione
SMILESO=C1c2ccccc2C(=O)c2c1c(Oc1ccc(CCCO)cc1)c1ccc(Sc3ccccc3)cc1c2Oc1ccc(CCCO)cc1
InChIInChI=1S/C42H34O6S/c43-24-6-8-27-14-18-29(19-15-27)47-41-35-23-22-32(49-31-10-2-1-3-11-31)26-36(35)42(48-30-20-16-28(17-21-30)9-7-25-44)38-37(41)39(45)33-12-4-5-13-34(33)40(38)46/h1-5,10-23,26,43-44H,6-9,24-25H2
InChIKeyYGFGLJFVJFSPNX-UHFFFAOYSA-N
MW666.79 g/mol
LogP9.20
Rot. Bonds12

About 6,11-bis[4-(3-hydroxypropyl)phenoxy]-8-phenylsulfanyltetracene-5,12-dione

6,11-bis[4-(3-hydroxypropyl)phenoxy]-8-phenylsulfanyltetracene-5,12-dione (PubChem CID 18991439) has the molecular formula C42H34O6S and a molecular weight of 666.79 g/mol. Its IUPAC name is 6,11-bis[4-(3-hydroxypropyl)phenoxy]-8-phenylsulfanyltetracene-5,12-dione.

Molecular Properties

Compound Name6,11-bis[4-(3-hydroxypropyl)phenoxy]-8-phenylsulfanyltetracene-5,12-dione
PubChem CID18991439
Molecular FormulaC42H34O6S
Molecular Weight666.79 g/mol
Exact Mass666.21
IUPAC Name6,11-bis[4-(3-hydroxypropyl)phenoxy]-8-phenylsulfanyltetracene-5,12-dione
SMILESO=C1c2ccccc2C(=O)c2c1c(Oc1ccc(CCCO)cc1)c1ccc(Sc3ccccc3)cc1c2Oc1ccc(CCCO)cc1
InChIInChI=1S/C42H34O6S/c43-24-6-8-27-14-18-29(19-15-27)47-41-35-23-22-32(49-31-10-2-1-3-11-31)26-36(35)42(48-30-20-16-28(17-21-30)9-7-25-44)38-37(41)39(45)33-12-4-5-13-34(33)40(38)46/h1-5,10-23,26,43-44H,6-9,24-25H2
InChIKeyYGFGLJFVJFSPNX-UHFFFAOYSA-N
XLogP9.20
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.79
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,11-bis[4-(3-hydroxypropyl)phenoxy]-8-phenylsulfanyltetracene-5,12-dione?
The IUPAC name of 6,11-bis[4-(3-hydroxypropyl)phenoxy]-8-phenylsulfanyltetracene-5,12-dione (CID 18991439) is 6,11-bis[4-(3-hydroxypropyl)phenoxy]-8-phenylsulfanyltetracene-5,12-dione.
What is the SMILES notation for 6,11-bis[4-(3-hydroxypropyl)phenoxy]-8-phenylsulfanyltetracene-5,12-dione?
The canonical SMILES for 6,11-bis[4-(3-hydroxypropyl)phenoxy]-8-phenylsulfanyltetracene-5,12-dione is O=C1c2ccccc2C(=O)c2c1c(Oc1ccc(CCCO)cc1)c1ccc(Sc3ccccc3)cc1c2Oc1ccc(CCCO)cc1.
What is the InChIKey of 6,11-bis[4-(3-hydroxypropyl)phenoxy]-8-phenylsulfanyltetracene-5,12-dione?
The InChIKey is YGFGLJFVJFSPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34O6S/c43-24-6-8-27-14-18-29(19-15-27)47-41-35-23-22-32(49-31-10-2-1-3-11-31)26-36(35)42(48-30-20-16-28(17-21-30)9-7-25-44)38-37(41)39(45)33-12-4-5-13-34(33)40(38)46/h1-5,10-23,26,43-44H,6-9,24-25H2.
What are the key properties of 6,11-bis[4-(3-hydroxypropyl)phenoxy]-8-phenylsulfanyltetracene-5,12-dione?
6,11-bis[4-(3-hydroxypropyl)phenoxy]-8-phenylsulfanyltetracene-5,12-dione has a molecular weight of 666.79 g/mol, XLogP of 9.20, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-bis[4-(3-hydroxypropyl)phenoxy]-8-phenylsulfanyltetracene-5,12-dione is sourced from PubChem (CID 18991439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).