3,4,6,7-tetraphenylthieno[3,2-c]dithiine

C30H20S3 — CID 13015937

IUPAC3,4,6,7-tetraphenylthieno[3,2-c]dithiine
SMILESc1ccc(C2=C(c3ccccc3)c3sc(-c4ccccc4)c(-c4ccccc4)c3SS2)cc1
InChIInChI=1S/C30H20S3/c1-5-13-21(14-6-1)25-27(23-17-9-3-10-18-23)31-29-26(22-15-7-2-8-16-22)28(32-33-30(25)29)24-19-11-4-12-20-24/h1-20H
InChIKeyBEXFAALGMWNUKF-UHFFFAOYSA-N
MW476.69 g/mol
LogP9.75
Rot. Bonds4

About 3,4,6,7-tetraphenylthieno[3,2-c]dithiine

3,4,6,7-tetraphenylthieno[3,2-c]dithiine (PubChem CID 13015937) has the molecular formula C30H20S3 and a molecular weight of 476.69 g/mol. Its IUPAC name is 3,4,6,7-tetraphenylthieno[3,2-c]dithiine.

Molecular Properties

Compound Name3,4,6,7-tetraphenylthieno[3,2-c]dithiine
PubChem CID13015937
Molecular FormulaC30H20S3
Molecular Weight476.69 g/mol
Exact Mass476.07
IUPAC Name3,4,6,7-tetraphenylthieno[3,2-c]dithiine
SMILESc1ccc(C2=C(c3ccccc3)c3sc(-c4ccccc4)c(-c4ccccc4)c3SS2)cc1
InChIInChI=1S/C30H20S3/c1-5-13-21(14-6-1)25-27(23-17-9-3-10-18-23)31-29-26(22-15-7-2-8-16-22)28(32-33-30(25)29)24-19-11-4-12-20-24/h1-20H
InChIKeyBEXFAALGMWNUKF-UHFFFAOYSA-N
XLogP9.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.69
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;2,3,4,5-tetraphenylthiophene
CID 23188696
2,3,5-tris(4-chlorophenyl)-4-phenylthiophene
CID 139964410
4,6,10,12-tetraphenyl-2,5,8,11-tetrathiatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
CID 177405834
N,N-diphenyl-4-(3,4,5-triphenylthiophen-2-yl)aniline
CID 14876632
3,4,5-triphenylthiophene-2-thiol
CID 69118913
2,3-diphenyl-4,5-dithiophen-2-ylthiophene
CID 67533683
3,7-diphenyl-2,6-bis(4-phenylphenyl)thieno[2,3-f][1]benzothiole
CID 126653606
2-phenyl-3-(2-phenyl-1-benzothiophen-3-yl)-1-benzothiophene
CID 15625929
2,5-bis[4-(3,4-dimethyl-5-phenylthiophen-2-yl)phenyl]-3,4-dimethylthiophene
CID 59718202
4-[5-(4-bromophenyl)-3,4-diphenylthiophen-2-yl]-N,N-diphenylaniline
CID 139970614
3,4,5-triphenyldithiol-1-ium
CID 56696812
3,4-bis(chloromethyl)-2,5-diphenylthiophene
CID 11727323

Frequently Asked Questions

What is the IUPAC name of 3,4,6,7-tetraphenylthieno[3,2-c]dithiine?
The IUPAC name of 3,4,6,7-tetraphenylthieno[3,2-c]dithiine (CID 13015937) is 3,4,6,7-tetraphenylthieno[3,2-c]dithiine.
What is the SMILES notation for 3,4,6,7-tetraphenylthieno[3,2-c]dithiine?
The canonical SMILES for 3,4,6,7-tetraphenylthieno[3,2-c]dithiine is c1ccc(C2=C(c3ccccc3)c3sc(-c4ccccc4)c(-c4ccccc4)c3SS2)cc1.
What is the InChIKey of 3,4,6,7-tetraphenylthieno[3,2-c]dithiine?
The InChIKey is BEXFAALGMWNUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20S3/c1-5-13-21(14-6-1)25-27(23-17-9-3-10-18-23)31-29-26(22-15-7-2-8-16-22)28(32-33-30(25)29)24-19-11-4-12-20-24/h1-20H.
What are the key properties of 3,4,6,7-tetraphenylthieno[3,2-c]dithiine?
3,4,6,7-tetraphenylthieno[3,2-c]dithiine has a molecular weight of 476.69 g/mol, XLogP of 9.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7-tetraphenylthieno[3,2-c]dithiine is sourced from PubChem (CID 13015937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).