6-[2,4,6-tris(2-deuteriopropan-2-yl)-3-(7-dibenzothiophen-4-yltetraphenylen-2-yl)phenyl]tetraphenylene-2-carbonitrile

C76H57NS — CID 140920269

IUPAC6-[2,4,6-tris(2-deuteriopropan-2-yl)-3-(7-dibenzothiophen-4-yltetraphenylen-2-yl)phenyl]tetraphenylene-2-carbonitrile
SMILES[2H]C(C)(C)c1cc(C([2H])(C)C)c(-c2ccc3c(c2)-c2ccc(C#N)cc2-c2ccccc2-c2ccccc2-3)c(C([2H])(C)C)c1-c1ccc2c(c1)-c1ccccc1-c1ccccc1-c1cc(-c3cccc4c3sc3ccccc34)ccc1-2
InChIInChI=1S/C76H57NS/c1-44(2)66-42-67(45(3)4)75(50-32-36-60-56-22-8-7-18-52(56)53-19-9-12-23-57(53)68-38-47(43-77)30-34-63(68)71(60)41-50)73(46(5)6)74(66)49-33-37-62-61-35-31-48(51-27-17-28-65-64-26-15-16-29-72(64)78-76(51)65)39-69(61)58-24-13-10-20-54(58)55-21-11-14-25-59(55)70(62)40-49/h7-42,44-46H,1-6H3/b53-52-,55-54-,60-56-,62-61-,68-57-,69-58-,70-59-,71-63-/i44D,45D,46D
InChIKeyLOSYWUUAERMZSM-XYDDIGIWSA-N
MW1019.38 g/mol
LogP22.26
Rot. Bonds6

About 6-[2,4,6-tris(2-deuteriopropan-2-yl)-3-(7-dibenzothiophen-4-yltetraphenylen-2-yl)phenyl]tetraphenylene-2-carbonitrile

6-[2,4,6-tris(2-deuteriopropan-2-yl)-3-(7-dibenzothiophen-4-yltetraphenylen-2-yl)phenyl]tetraphenylene-2-carbonitrile (PubChem CID 140920269) has the molecular formula C76H57NS and a molecular weight of 1019.38 g/mol. Its IUPAC name is 6-[2,4,6-tris(2-deuteriopropan-2-yl)-3-(7-dibenzothiophen-4-yltetraphenylen-2-yl)phenyl]tetraphenylene-2-carbonitrile.

Molecular Properties

Compound Name6-[2,4,6-tris(2-deuteriopropan-2-yl)-3-(7-dibenzothiophen-4-yltetraphenylen-2-yl)phenyl]tetraphenylene-2-carbonitrile
PubChem CID140920269
Molecular FormulaC76H57NS
Molecular Weight1019.38 g/mol
Exact Mass1018.44
IUPAC Name6-[2,4,6-tris(2-deuteriopropan-2-yl)-3-(7-dibenzothiophen-4-yltetraphenylen-2-yl)phenyl]tetraphenylene-2-carbonitrile
SMILES[2H]C(C)(C)c1cc(C([2H])(C)C)c(-c2ccc3c(c2)-c2ccc(C#N)cc2-c2ccccc2-c2ccccc2-3)c(C([2H])(C)C)c1-c1ccc2c(c1)-c1ccccc1-c1ccccc1-c1cc(-c3cccc4c3sc3ccccc34)ccc1-2
InChIInChI=1S/C76H57NS/c1-44(2)66-42-67(45(3)4)75(50-32-36-60-56-22-8-7-18-52(56)53-19-9-12-23-57(53)68-38-47(43-77)30-34-63(68)71(60)41-50)73(46(5)6)74(66)49-33-37-62-61-35-31-48(51-27-17-28-65-64-26-15-16-29-72(64)78-76(51)65)39-69(61)58-24-13-10-20-54(58)55-21-11-14-25-59(55)70(62)40-49/h7-42,44-46H,1-6H3/b53-52-,55-54-,60-56-,62-61-,68-57-,69-58-,70-59-,71-63-/i44D,45D,46D
InChIKeyLOSYWUUAERMZSM-XYDDIGIWSA-N
XLogP22.26
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.38
LogP ≤ 522.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

21-dibenzothiophen-4-yl-3-phenyl-3-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene-10-carbonitrile
CID 140932016
6-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354094
4-(3-biphenylen-2-ylphenyl)dibenzothiophene
CID 172750240
9-(3-dibenzothiophen-4-ylphenyl)carbazole-3,6-dicarbonitrile
CID 121298270
3-dibenzothiophen-4-yl-5-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile
CID 90393176
8-[3-(2-cyanophenyl)-4-dibenzothiophen-4-ylphenyl]dibenzofuran-2-carbonitrile
CID 146355023
9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 138599575
9-dibenzothiophen-4-yl-6-(2-methylphenyl)carbazole-3-carbonitrile
CID 134343720
6-[3-(3-cyanophenyl)-5-dibenzothiophen-4-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354725
3-dibenzothiophen-4-yl-5-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile
CID 90393153
3-[3,5-di(dibenzothiophen-4-yl)phenyl]-5-phenylbenzonitrile
CID 146354722
3-[2,6-di(dibenzothiophen-3-yl)phenyl]benzonitrile
CID 146354885

Frequently Asked Questions

What is the IUPAC name of 6-[2,4,6-tris(2-deuteriopropan-2-yl)-3-(7-dibenzothiophen-4-yltetraphenylen-2-yl)phenyl]tetraphenylene-2-carbonitrile?
The IUPAC name of 6-[2,4,6-tris(2-deuteriopropan-2-yl)-3-(7-dibenzothiophen-4-yltetraphenylen-2-yl)phenyl]tetraphenylene-2-carbonitrile (CID 140920269) is 6-[2,4,6-tris(2-deuteriopropan-2-yl)-3-(7-dibenzothiophen-4-yltetraphenylen-2-yl)phenyl]tetraphenylene-2-carbonitrile.
What is the SMILES notation for 6-[2,4,6-tris(2-deuteriopropan-2-yl)-3-(7-dibenzothiophen-4-yltetraphenylen-2-yl)phenyl]tetraphenylene-2-carbonitrile?
The canonical SMILES for 6-[2,4,6-tris(2-deuteriopropan-2-yl)-3-(7-dibenzothiophen-4-yltetraphenylen-2-yl)phenyl]tetraphenylene-2-carbonitrile is [2H]C(C)(C)c1cc(C([2H])(C)C)c(-c2ccc3c(c2)-c2ccc(C#N)cc2-c2ccccc2-c2ccccc2-3)c(C([2H])(C)C)c1-c1ccc2c(c1)-c1ccccc1-c1ccccc1-c1cc(-c3cccc4c3sc3ccccc34)ccc1-2.
What is the InChIKey of 6-[2,4,6-tris(2-deuteriopropan-2-yl)-3-(7-dibenzothiophen-4-yltetraphenylen-2-yl)phenyl]tetraphenylene-2-carbonitrile?
The InChIKey is LOSYWUUAERMZSM-XYDDIGIWSA-N. The full InChI is InChI=1S/C76H57NS/c1-44(2)66-42-67(45(3)4)75(50-32-36-60-56-22-8-7-18-52(56)53-19-9-12-23-57(53)68-38-47(43-77)30-34-63(68)71(60)41-50)73(46(5)6)74(66)49-33-37-62-61-35-31-48(51-27-17-28-65-64-26-15-16-29-72(64)78-76(51)65)39-69(61)58-24-13-10-20-54(58)55-21-11-14-25-59(55)70(62)40-49/h7-42,44-46H,1-6H3/b53-52-,55-54-,60-56-,62-61-,68-57-,69-58-,70-59-,71-63-/i44D,45D,46D.
What are the key properties of 6-[2,4,6-tris(2-deuteriopropan-2-yl)-3-(7-dibenzothiophen-4-yltetraphenylen-2-yl)phenyl]tetraphenylene-2-carbonitrile?
6-[2,4,6-tris(2-deuteriopropan-2-yl)-3-(7-dibenzothiophen-4-yltetraphenylen-2-yl)phenyl]tetraphenylene-2-carbonitrile has a molecular weight of 1019.38 g/mol, XLogP of 22.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,4,6-tris(2-deuteriopropan-2-yl)-3-(7-dibenzothiophen-4-yltetraphenylen-2-yl)phenyl]tetraphenylene-2-carbonitrile is sourced from PubChem (CID 140920269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).