8-N-(1-benzothiophen-5-yl)-4-N,4-N,8-N-tris(1-benzothiophen-6-yl)thieno[2,3-f][1]benzothiole-4,8-diamine

C42H24N2S6 — CID 171404644

IUPAC8-N-(1-benzothiophen-5-yl)-4-N,4-N,8-N-tris(1-benzothiophen-6-yl)thieno[2,3-f][1]benzothiole-4,8-diamine
SMILESc1cc2cc(N(c3ccc4ccsc4c3)c3c4ccsc4c(N(c4ccc5ccsc5c4)c4ccc5ccsc5c4)c4ccsc34)ccc2s1
InChIInChI=1S/C42H24N2S6/c1-4-30(22-36-25(1)9-15-46-36)43(29-7-8-35-28(21-29)12-18-45-35)39-33-13-19-50-42(33)40(34-14-20-49-41(34)39)44(31-5-2-26-10-16-47-37(26)23-31)32-6-3-27-11-17-48-38(27)24-32/h1-24H
InChIKeyYBEMVCBAAIDHDY-UHFFFAOYSA-N
MW749.07 g/mol
LogP15.91
Rot. Bonds6

About 8-N-(1-benzothiophen-5-yl)-4-N,4-N,8-N-tris(1-benzothiophen-6-yl)thieno[2,3-f][1]benzothiole-4,8-diamine

8-N-(1-benzothiophen-5-yl)-4-N,4-N,8-N-tris(1-benzothiophen-6-yl)thieno[2,3-f][1]benzothiole-4,8-diamine (PubChem CID 171404644) has the molecular formula C42H24N2S6 and a molecular weight of 749.07 g/mol. Its IUPAC name is 8-N-(1-benzothiophen-5-yl)-4-N,4-N,8-N-tris(1-benzothiophen-6-yl)thieno[2,3-f][1]benzothiole-4,8-diamine.

Molecular Properties

Compound Name8-N-(1-benzothiophen-5-yl)-4-N,4-N,8-N-tris(1-benzothiophen-6-yl)thieno[2,3-f][1]benzothiole-4,8-diamine
PubChem CID171404644
Molecular FormulaC42H24N2S6
Molecular Weight749.07 g/mol
Exact Mass748.03
IUPAC Name8-N-(1-benzothiophen-5-yl)-4-N,4-N,8-N-tris(1-benzothiophen-6-yl)thieno[2,3-f][1]benzothiole-4,8-diamine
SMILESc1cc2cc(N(c3ccc4ccsc4c3)c3c4ccsc4c(N(c4ccc5ccsc5c4)c4ccc5ccsc5c4)c4ccsc34)ccc2s1
InChIInChI=1S/C42H24N2S6/c1-4-30(22-36-25(1)9-15-46-36)43(29-7-8-35-28(21-29)12-18-45-35)39-33-13-19-50-42(33)40(34-14-20-49-41(34)39)44(31-5-2-26-10-16-47-37(26)23-31)32-6-3-27-11-17-48-38(27)24-32/h1-24H
InChIKeyYBEMVCBAAIDHDY-UHFFFAOYSA-N
XLogP15.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.07
LogP ≤ 515.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}

Analyze 8-N-(1-benzothiophen-5-yl)-4-N,4-N,8-N-tris(1-benzothiophen-6-yl)thieno[2,3-f][1]benzothiole-4,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N-(1-benzothiophen-5-yl)-4-N,4-N,8-N-tris(1-benzothiophen-6-yl)thieno[2,3-f][1]benzothiole-4,8-diamine?
The IUPAC name of 8-N-(1-benzothiophen-5-yl)-4-N,4-N,8-N-tris(1-benzothiophen-6-yl)thieno[2,3-f][1]benzothiole-4,8-diamine (CID 171404644) is 8-N-(1-benzothiophen-5-yl)-4-N,4-N,8-N-tris(1-benzothiophen-6-yl)thieno[2,3-f][1]benzothiole-4,8-diamine.
What is the SMILES notation for 8-N-(1-benzothiophen-5-yl)-4-N,4-N,8-N-tris(1-benzothiophen-6-yl)thieno[2,3-f][1]benzothiole-4,8-diamine?
The canonical SMILES for 8-N-(1-benzothiophen-5-yl)-4-N,4-N,8-N-tris(1-benzothiophen-6-yl)thieno[2,3-f][1]benzothiole-4,8-diamine is c1cc2cc(N(c3ccc4ccsc4c3)c3c4ccsc4c(N(c4ccc5ccsc5c4)c4ccc5ccsc5c4)c4ccsc34)ccc2s1.
What is the InChIKey of 8-N-(1-benzothiophen-5-yl)-4-N,4-N,8-N-tris(1-benzothiophen-6-yl)thieno[2,3-f][1]benzothiole-4,8-diamine?
The InChIKey is YBEMVCBAAIDHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N2S6/c1-4-30(22-36-25(1)9-15-46-36)43(29-7-8-35-28(21-29)12-18-45-35)39-33-13-19-50-42(33)40(34-14-20-49-41(34)39)44(31-5-2-26-10-16-47-37(26)23-31)32-6-3-27-11-17-48-38(27)24-32/h1-24H.
What are the key properties of 8-N-(1-benzothiophen-5-yl)-4-N,4-N,8-N-tris(1-benzothiophen-6-yl)thieno[2,3-f][1]benzothiole-4,8-diamine?
8-N-(1-benzothiophen-5-yl)-4-N,4-N,8-N-tris(1-benzothiophen-6-yl)thieno[2,3-f][1]benzothiole-4,8-diamine has a molecular weight of 749.07 g/mol, XLogP of 15.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(1-benzothiophen-5-yl)-4-N,4-N,8-N-tris(1-benzothiophen-6-yl)thieno[2,3-f][1]benzothiole-4,8-diamine is sourced from PubChem (CID 171404644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).