7-[3-(7-cyanodibenzothiophen-3-yl)-5-(6-trimethylsilyl-1,3-benzothiazol-2-yl)phenyl]dibenzothiophene-3-carbonitrile

C42H27N3S3Si — CID 174001758

IUPAC7-[3-(7-cyanodibenzothiophen-3-yl)-5-(6-trimethylsilyl-1,3-benzothiazol-2-yl)phenyl]dibenzothiophene-3-carbonitrile
SMILESC[Si](C)(C)c1ccc2nc(-c3cc(-c4ccc5c(c4)sc4cc(C#N)ccc45)cc(-c4ccc5c(c4)sc4cc(C#N)ccc45)c3)sc2c1
InChIInChI=1S/C42H27N3S3Si/c1-49(2,3)31-8-13-36-41(21-31)48-42(45-36)30-17-28(26-6-11-34-32-9-4-24(22-43)14-37(32)46-39(34)19-26)16-29(18-30)27-7-12-35-33-10-5-25(23-44)15-38(33)47-40(35)20-27/h4-21H,1-3H3
InChIKeyAYCMFTZAKZCBSK-UHFFFAOYSA-N
MW697.99 g/mol
LogP12.32
Rot. Bonds4

About 7-[3-(7-cyanodibenzothiophen-3-yl)-5-(6-trimethylsilyl-1,3-benzothiazol-2-yl)phenyl]dibenzothiophene-3-carbonitrile

7-[3-(7-cyanodibenzothiophen-3-yl)-5-(6-trimethylsilyl-1,3-benzothiazol-2-yl)phenyl]dibenzothiophene-3-carbonitrile (PubChem CID 174001758) has the molecular formula C42H27N3S3Si and a molecular weight of 697.99 g/mol. Its IUPAC name is 7-[3-(7-cyanodibenzothiophen-3-yl)-5-(6-trimethylsilyl-1,3-benzothiazol-2-yl)phenyl]dibenzothiophene-3-carbonitrile.

Molecular Properties

Compound Name7-[3-(7-cyanodibenzothiophen-3-yl)-5-(6-trimethylsilyl-1,3-benzothiazol-2-yl)phenyl]dibenzothiophene-3-carbonitrile
PubChem CID174001758
Molecular FormulaC42H27N3S3Si
Molecular Weight697.99 g/mol
Exact Mass697.11
IUPAC Name7-[3-(7-cyanodibenzothiophen-3-yl)-5-(6-trimethylsilyl-1,3-benzothiazol-2-yl)phenyl]dibenzothiophene-3-carbonitrile
SMILESC[Si](C)(C)c1ccc2nc(-c3cc(-c4ccc5c(c4)sc4cc(C#N)ccc45)cc(-c4ccc5c(c4)sc4cc(C#N)ccc45)c3)sc2c1
InChIInChI=1S/C42H27N3S3Si/c1-49(2,3)31-8-13-36-41(21-31)48-42(45-36)30-17-28(26-6-11-34-32-9-4-24(22-43)14-37(32)46-39(34)19-26)16-29(18-30)27-7-12-35-33-10-5-25(23-44)15-38(33)47-40(35)20-27/h4-21H,1-3H3
InChIKeyAYCMFTZAKZCBSK-UHFFFAOYSA-N
XLogP12.32
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.99
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-cyano-5-(7-cyanodibenzothiophen-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile
CID 167017283
7-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]dibenzothiophene-3-carbonitrile
CID 167017156
7-[4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]phenyl]dibenzothiophene-3-carbonitrile
CID 167017173
2-[3,5-bis(7-cyanodibenzofuran-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile
CID 167017394
5-[3-(6-cyano-1,3-benzothiazol-2-yl)-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile
CID 167017044
7-[3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophene-3-carbonitrile
CID 171421367
2-[3-cyano-5-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile
CID 167017581
2-(trifluoromethyl)-1,3-benzothiazole-6-carbonitrile
CID 91882986
6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile
CID 167017396
2-[3,5-bis(4-quinolin-8-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile
CID 167017151
9-[3-(1,3-benzothiazol-2-yl)-5-[4-(4-cyanophenyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile
CID 167017577
6-[3-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)phenyl]-9-phenylcarbazole-3-carbonitrile
CID 167017250

Frequently Asked Questions

What is the IUPAC name of 7-[3-(7-cyanodibenzothiophen-3-yl)-5-(6-trimethylsilyl-1,3-benzothiazol-2-yl)phenyl]dibenzothiophene-3-carbonitrile?
The IUPAC name of 7-[3-(7-cyanodibenzothiophen-3-yl)-5-(6-trimethylsilyl-1,3-benzothiazol-2-yl)phenyl]dibenzothiophene-3-carbonitrile (CID 174001758) is 7-[3-(7-cyanodibenzothiophen-3-yl)-5-(6-trimethylsilyl-1,3-benzothiazol-2-yl)phenyl]dibenzothiophene-3-carbonitrile.
What is the SMILES notation for 7-[3-(7-cyanodibenzothiophen-3-yl)-5-(6-trimethylsilyl-1,3-benzothiazol-2-yl)phenyl]dibenzothiophene-3-carbonitrile?
The canonical SMILES for 7-[3-(7-cyanodibenzothiophen-3-yl)-5-(6-trimethylsilyl-1,3-benzothiazol-2-yl)phenyl]dibenzothiophene-3-carbonitrile is C[Si](C)(C)c1ccc2nc(-c3cc(-c4ccc5c(c4)sc4cc(C#N)ccc45)cc(-c4ccc5c(c4)sc4cc(C#N)ccc45)c3)sc2c1.
What is the InChIKey of 7-[3-(7-cyanodibenzothiophen-3-yl)-5-(6-trimethylsilyl-1,3-benzothiazol-2-yl)phenyl]dibenzothiophene-3-carbonitrile?
The InChIKey is AYCMFTZAKZCBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N3S3Si/c1-49(2,3)31-8-13-36-41(21-31)48-42(45-36)30-17-28(26-6-11-34-32-9-4-24(22-43)14-37(32)46-39(34)19-26)16-29(18-30)27-7-12-35-33-10-5-25(23-44)15-38(33)47-40(35)20-27/h4-21H,1-3H3.
What are the key properties of 7-[3-(7-cyanodibenzothiophen-3-yl)-5-(6-trimethylsilyl-1,3-benzothiazol-2-yl)phenyl]dibenzothiophene-3-carbonitrile?
7-[3-(7-cyanodibenzothiophen-3-yl)-5-(6-trimethylsilyl-1,3-benzothiazol-2-yl)phenyl]dibenzothiophene-3-carbonitrile has a molecular weight of 697.99 g/mol, XLogP of 12.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(7-cyanodibenzothiophen-3-yl)-5-(6-trimethylsilyl-1,3-benzothiazol-2-yl)phenyl]dibenzothiophene-3-carbonitrile is sourced from PubChem (CID 174001758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).