5-N,5-N,10-N,10-N-tetrakis(4-methylphenyl)-[1]benzothiolo[6,5-f][1]benzothiole-5,10-diamine

C42H34N2S2 — CID 134472864

IUPAC5-N,5-N,10-N,10-N-tetrakis(4-methylphenyl)-[1]benzothiolo[6,5-f][1]benzothiole-5,10-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2c3cc4ccsc4c(N(c4ccc(C)cc4)c4ccc(C)cc4)c3cc3ccsc23)cc1
InChIInChI=1S/C42H34N2S2/c1-27-5-13-33(14-6-27)43(34-15-7-28(2)8-16-34)39-37-25-32-22-24-46-42(32)40(38(37)26-31-21-23-45-41(31)39)44(35-17-9-29(3)10-18-35)36-19-11-30(4)12-20-36/h5-26H,1-4H3
InChIKeyDGWMSGXQTFFDRF-UHFFFAOYSA-N
MW630.88 g/mol
LogP13.44
Rot. Bonds6

About 5-N,5-N,10-N,10-N-tetrakis(4-methylphenyl)-[1]benzothiolo[6,5-f][1]benzothiole-5,10-diamine

5-N,5-N,10-N,10-N-tetrakis(4-methylphenyl)-[1]benzothiolo[6,5-f][1]benzothiole-5,10-diamine (PubChem CID 134472864) has the molecular formula C42H34N2S2 and a molecular weight of 630.88 g/mol. Its IUPAC name is 5-N,5-N,10-N,10-N-tetrakis(4-methylphenyl)-[1]benzothiolo[6,5-f][1]benzothiole-5,10-diamine.

Molecular Properties

Compound Name5-N,5-N,10-N,10-N-tetrakis(4-methylphenyl)-[1]benzothiolo[6,5-f][1]benzothiole-5,10-diamine
PubChem CID134472864
Molecular FormulaC42H34N2S2
Molecular Weight630.88 g/mol
Exact Mass630.22
IUPAC Name5-N,5-N,10-N,10-N-tetrakis(4-methylphenyl)-[1]benzothiolo[6,5-f][1]benzothiole-5,10-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2c3cc4ccsc4c(N(c4ccc(C)cc4)c4ccc(C)cc4)c3cc3ccsc23)cc1
InChIInChI=1S/C42H34N2S2/c1-27-5-13-33(14-6-27)43(34-15-7-28(2)8-16-34)39-37-25-32-22-24-46-42(32)40(38(37)26-31-21-23-45-41(31)39)44(35-17-9-29(3)10-18-35)36-19-11-30(4)12-20-36/h5-26H,1-4H3
InChIKeyDGWMSGXQTFFDRF-UHFFFAOYSA-N
XLogP13.44
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.88
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-N,5-N,10-N,10-N-tetrakis(4-methylphenyl)-[1]benzothiolo[6,5-f][1]benzothiole-5,10-diamine?
The IUPAC name of 5-N,5-N,10-N,10-N-tetrakis(4-methylphenyl)-[1]benzothiolo[6,5-f][1]benzothiole-5,10-diamine (CID 134472864) is 5-N,5-N,10-N,10-N-tetrakis(4-methylphenyl)-[1]benzothiolo[6,5-f][1]benzothiole-5,10-diamine.
What is the SMILES notation for 5-N,5-N,10-N,10-N-tetrakis(4-methylphenyl)-[1]benzothiolo[6,5-f][1]benzothiole-5,10-diamine?
The canonical SMILES for 5-N,5-N,10-N,10-N-tetrakis(4-methylphenyl)-[1]benzothiolo[6,5-f][1]benzothiole-5,10-diamine is Cc1ccc(N(c2ccc(C)cc2)c2c3cc4ccsc4c(N(c4ccc(C)cc4)c4ccc(C)cc4)c3cc3ccsc23)cc1.
What is the InChIKey of 5-N,5-N,10-N,10-N-tetrakis(4-methylphenyl)-[1]benzothiolo[6,5-f][1]benzothiole-5,10-diamine?
The InChIKey is DGWMSGXQTFFDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N2S2/c1-27-5-13-33(14-6-27)43(34-15-7-28(2)8-16-34)39-37-25-32-22-24-46-42(32)40(38(37)26-31-21-23-45-41(31)39)44(35-17-9-29(3)10-18-35)36-19-11-30(4)12-20-36/h5-26H,1-4H3.
What are the key properties of 5-N,5-N,10-N,10-N-tetrakis(4-methylphenyl)-[1]benzothiolo[6,5-f][1]benzothiole-5,10-diamine?
5-N,5-N,10-N,10-N-tetrakis(4-methylphenyl)-[1]benzothiolo[6,5-f][1]benzothiole-5,10-diamine has a molecular weight of 630.88 g/mol, XLogP of 13.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,5-N,10-N,10-N-tetrakis(4-methylphenyl)-[1]benzothiolo[6,5-f][1]benzothiole-5,10-diamine is sourced from PubChem (CID 134472864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).