2,6-bis[4-(4-phenylphenyl)phenyl]-1,4-dithiine

C40H28S2 — CID 58816776

IUPAC2,6-bis[4-(4-phenylphenyl)phenyl]-1,4-dithiine
SMILESC1=C(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)SC(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)=CS1
InChIInChI=1S/C40H28S2/c1-3-7-29(8-4-1)31-11-15-33(16-12-31)35-19-23-37(24-20-35)39-27-41-28-40(42-39)38-25-21-36(22-26-38)34-17-13-32(14-18-34)30-9-5-2-6-10-30/h1-28H
InChIKeyLURSHSOIIOLIJR-UHFFFAOYSA-N
MW572.80 g/mol
LogP12.13
Rot. Bonds6

About 2,6-bis[4-(4-phenylphenyl)phenyl]-1,4-dithiine

2,6-bis[4-(4-phenylphenyl)phenyl]-1,4-dithiine (PubChem CID 58816776) has the molecular formula C40H28S2 and a molecular weight of 572.80 g/mol. Its IUPAC name is 2,6-bis[4-(4-phenylphenyl)phenyl]-1,4-dithiine.

Molecular Properties

Compound Name2,6-bis[4-(4-phenylphenyl)phenyl]-1,4-dithiine
PubChem CID58816776
Molecular FormulaC40H28S2
Molecular Weight572.80 g/mol
Exact Mass572.16
IUPAC Name2,6-bis[4-(4-phenylphenyl)phenyl]-1,4-dithiine
SMILESC1=C(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)SC(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)=CS1
InChIInChI=1S/C40H28S2/c1-3-7-29(8-4-1)31-11-15-33(16-12-31)35-19-23-37(24-20-35)39-27-41-28-40(42-39)38-25-21-36(22-26-38)34-17-13-32(14-18-34)30-9-5-2-6-10-30/h1-28H
InChIKeyLURSHSOIIOLIJR-UHFFFAOYSA-N
XLogP12.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.80
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-(4-phenylphenyl)phenyl]-1,4-dithiine?
The IUPAC name of 2,6-bis[4-(4-phenylphenyl)phenyl]-1,4-dithiine (CID 58816776) is 2,6-bis[4-(4-phenylphenyl)phenyl]-1,4-dithiine.
What is the SMILES notation for 2,6-bis[4-(4-phenylphenyl)phenyl]-1,4-dithiine?
The canonical SMILES for 2,6-bis[4-(4-phenylphenyl)phenyl]-1,4-dithiine is C1=C(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)SC(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)=CS1.
What is the InChIKey of 2,6-bis[4-(4-phenylphenyl)phenyl]-1,4-dithiine?
The InChIKey is LURSHSOIIOLIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28S2/c1-3-7-29(8-4-1)31-11-15-33(16-12-31)35-19-23-37(24-20-35)39-27-41-28-40(42-39)38-25-21-36(22-26-38)34-17-13-32(14-18-34)30-9-5-2-6-10-30/h1-28H.
What are the key properties of 2,6-bis[4-(4-phenylphenyl)phenyl]-1,4-dithiine?
2,6-bis[4-(4-phenylphenyl)phenyl]-1,4-dithiine has a molecular weight of 572.80 g/mol, XLogP of 12.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[4-(4-phenylphenyl)phenyl]-1,4-dithiine is sourced from PubChem (CID 58816776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).