2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole

C30H16N2S2 — CID 140876335

IUPAC2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole
SMILES[C-]#[N+]c1cc([N+]#[C-])cc(-c2cc3c(-c4ccccc4)c4sccc4c(-c4ccccc4)c3s2)c1
InChIInChI=1S/C30H16N2S2/c1-31-22-15-21(16-23(17-22)32-2)26-18-25-28(20-11-7-4-8-12-20)29-24(13-14-33-29)27(30(25)34-26)19-9-5-3-6-10-19/h3-18H
InChIKeyPWJHMRCEZQUINX-UHFFFAOYSA-N
MW468.61 g/mol
LogP10.22
Rot. Bonds3

About 2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole

2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole (PubChem CID 140876335) has the molecular formula C30H16N2S2 and a molecular weight of 468.61 g/mol. Its IUPAC name is 2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole
PubChem CID140876335
Molecular FormulaC30H16N2S2
Molecular Weight468.61 g/mol
Exact Mass468.08
IUPAC Name2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole
SMILES[C-]#[N+]c1cc([N+]#[C-])cc(-c2cc3c(-c4ccccc4)c4sccc4c(-c4ccccc4)c3s2)c1
InChIInChI=1S/C30H16N2S2/c1-31-22-15-21(16-23(17-22)32-2)26-18-25-28(20-11-7-4-8-12-20)29-24(13-14-33-29)27(30(25)34-26)19-9-5-3-6-10-19/h3-18H
InChIKeyPWJHMRCEZQUINX-UHFFFAOYSA-N
XLogP10.22
TPSA8.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.61
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine
CID 134587733
4,5-diphenylthieno[3,2-g][1]benzothiole
CID 68617982
3-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]phenoxathiine 10,10-dioxide
CID 134595231
2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,8-diphenylthieno[2,3-f][1]benzothiol-6-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134595214
5-phenylthieno[3,2-e][1]benzothiol-4-ol
CID 102205778
2,6-bis(2-benzothiophen-1-yl)-4,8-diphenylthieno[2,3-f][1]benzothiole
CID 134595225
3,14-diphenyl-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene
CID 155784524
2-naphthalen-2-yl-4,5,7-triphenylthieno[3,2-e][1]benzothiole
CID 102170706
2,7-bis(2-methylphenyl)-4,5-diphenylthieno[3,2-e][1]benzothiole
CID 102086315
2-(3-isocyanophenyl)-4-methyl-3-phenylpyridine
CID 168821568
6-fluoro-4,5-diphenylbenzo[e][1]benzothiole
CID 102335430
9-[4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
CID 167336176

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole?
The IUPAC name of 2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole (CID 140876335) is 2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole.
What is the SMILES notation for 2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole?
The canonical SMILES for 2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole is [C-]#[N+]c1cc([N+]#[C-])cc(-c2cc3c(-c4ccccc4)c4sccc4c(-c4ccccc4)c3s2)c1.
What is the InChIKey of 2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole?
The InChIKey is PWJHMRCEZQUINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16N2S2/c1-31-22-15-21(16-23(17-22)32-2)26-18-25-28(20-11-7-4-8-12-20)29-24(13-14-33-29)27(30(25)34-26)19-9-5-3-6-10-19/h3-18H.
What are the key properties of 2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole?
2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole has a molecular weight of 468.61 g/mol, XLogP of 10.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diisocyanophenyl)-4,8-diphenylthieno[2,3-f][1]benzothiole is sourced from PubChem (CID 140876335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).