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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-diphenylbenzene;1-phenyl-4-(4-phenylphenyl)benzene
CID 162098364
1,1'-biphenyl;molecular hydrogen
CID 173033571
benzene;tris(1,1'-biphenyl)
CID 162155747
1,4-bis[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzene;ethane;1-phenyl-4-[4-[4-[4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 162041275
1,1'-biphenyl;hydroiodide
CID 66586334
benzene;bis(1,1'-biphenyl);methane
CID 158742993
1,1'-biphenyl;indigane
CID 174363765
1,1'-biphenyl;hydrofluoride
CID 67516975
1,1'-biphenyl;mercury
CID 67099988
bis(1,1'-biphenyl);sulfane
CID 22247507
CID 53446764
CID 53446764
CID 162140615
CID 162140615

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).