5-[3-[6-[3,5-bis(3,5-dicyanophenyl)phenyl]-9-[2-(2-tert-butylphenyl)phenyl]carbazol-3-yl]-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile

C72H41N9 — CID 170286516

IUPAC5-[3-[6-[3,5-bis(3,5-dicyanophenyl)phenyl]-9-[2-(2-tert-butylphenyl)phenyl]carbazol-3-yl]-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile
SMILESCC(C)(C)c1ccccc1-c1ccccc1-n1c2ccc(-c3cc(-c4cc(C#N)cc(C#N)c4)cc(-c4cc(C#N)cc(C#N)c4)c3)cc2c2cc(-c3cc(-c4cc(C#N)cc(C#N)c4)cc(-c4cc(C#N)cc(C#N)c4)c3)ccc21
InChIInChI=1S/C72H41N9/c1-72(2,3)68-10-6-4-8-64(68)65-9-5-7-11-69(65)81-70-14-12-52(58-28-60(54-20-44(36-73)16-45(21-54)37-74)32-61(29-58)55-22-46(38-75)17-47(23-55)39-76)34-66(70)67-35-53(13-15-71(67)81)59-30-62(56-24-48(40-77)18-49(25-56)41-78)33-63(31-59)57-26-50(42-79)19-51(27-57)43-80/h4-35H,1-3H3
InChIKeyPHWGKVLXUSKBLX-UHFFFAOYSA-N
MW1032.18 g/mol
LogP16.72
Rot. Bonds8

About 5-[3-[6-[3,5-bis(3,5-dicyanophenyl)phenyl]-9-[2-(2-tert-butylphenyl)phenyl]carbazol-3-yl]-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile

5-[3-[6-[3,5-bis(3,5-dicyanophenyl)phenyl]-9-[2-(2-tert-butylphenyl)phenyl]carbazol-3-yl]-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile (PubChem CID 170286516) has the molecular formula C72H41N9 and a molecular weight of 1032.18 g/mol. Its IUPAC name is 5-[3-[6-[3,5-bis(3,5-dicyanophenyl)phenyl]-9-[2-(2-tert-butylphenyl)phenyl]carbazol-3-yl]-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[3-[6-[3,5-bis(3,5-dicyanophenyl)phenyl]-9-[2-(2-tert-butylphenyl)phenyl]carbazol-3-yl]-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile
PubChem CID170286516
Molecular FormulaC72H41N9
Molecular Weight1032.18 g/mol
Exact Mass1031.35
IUPAC Name5-[3-[6-[3,5-bis(3,5-dicyanophenyl)phenyl]-9-[2-(2-tert-butylphenyl)phenyl]carbazol-3-yl]-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile
SMILESCC(C)(C)c1ccccc1-c1ccccc1-n1c2ccc(-c3cc(-c4cc(C#N)cc(C#N)c4)cc(-c4cc(C#N)cc(C#N)c4)c3)cc2c2cc(-c3cc(-c4cc(C#N)cc(C#N)c4)cc(-c4cc(C#N)cc(C#N)c4)c3)ccc21
InChIInChI=1S/C72H41N9/c1-72(2,3)68-10-6-4-8-64(68)65-9-5-7-11-69(65)81-70-14-12-52(58-28-60(54-20-44(36-73)16-45(21-54)37-74)32-61(29-58)55-22-46(38-75)17-47(23-55)39-76)34-66(70)67-35-53(13-15-71(67)81)59-30-62(56-24-48(40-77)18-49(25-56)41-78)33-63(31-59)57-26-50(42-79)19-51(27-57)43-80/h4-35H,1-3H3
InChIKeyPHWGKVLXUSKBLX-UHFFFAOYSA-N
XLogP16.72
TPSA195.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.18
LogP ≤ 516.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[3-[6-[3,5-bis(3,5-dicyanophenyl)phenyl]-9-[2-(2-tert-butylphenyl)phenyl]carbazol-3-yl]-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile with MolForge

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Related Compounds

5-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
CID 169284834
3,6-bis[3,5-bis(3,5-dideuteriophenyl)phenyl]-9-[2-(2-tert-butylphenyl)phenyl]carbazole
CID 169284709
3-[9-(2-tert-butylphenyl)-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile
CID 169284741
4-[2-[2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]phenyl]phenyl]benzonitrile
CID 169284776
5-[9-[2-(5-cyanopyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 170284994
2-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzonitrile
CID 169284686
3,6-bis[3,5-bis(2-tert-butylphenyl)phenyl]-9-[2-(3,5-difluorophenyl)phenyl]carbazole
CID 169284758
5-[3-(3-cyano-5-isocyanophenyl)-5-[6-[3-(3-cyano-5-isocyanophenyl)-5-(3,5-diisocyanophenyl)phenyl]-9-(2-phenylphenyl)carbazol-3-yl]phenyl]benzene-1,3-dicarbonitrile
CID 169284899
2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]benzonitrile
CID 169284889
3,6-bis[3,5-bis(2-tert-butylphenyl)phenyl]-9-[2-(trideuteriomethyl)phenyl]carbazole
CID 169284823
5-[9-[2-(7-bicyclo[2.2.1]heptanyl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 170284779
5-[9-[2-[2-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]-5-cyanophenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138499811

Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-[3,5-bis(3,5-dicyanophenyl)phenyl]-9-[2-(2-tert-butylphenyl)phenyl]carbazol-3-yl]-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[3-[6-[3,5-bis(3,5-dicyanophenyl)phenyl]-9-[2-(2-tert-butylphenyl)phenyl]carbazol-3-yl]-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile (CID 170286516) is 5-[3-[6-[3,5-bis(3,5-dicyanophenyl)phenyl]-9-[2-(2-tert-butylphenyl)phenyl]carbazol-3-yl]-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[3-[6-[3,5-bis(3,5-dicyanophenyl)phenyl]-9-[2-(2-tert-butylphenyl)phenyl]carbazol-3-yl]-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[3-[6-[3,5-bis(3,5-dicyanophenyl)phenyl]-9-[2-(2-tert-butylphenyl)phenyl]carbazol-3-yl]-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile is CC(C)(C)c1ccccc1-c1ccccc1-n1c2ccc(-c3cc(-c4cc(C#N)cc(C#N)c4)cc(-c4cc(C#N)cc(C#N)c4)c3)cc2c2cc(-c3cc(-c4cc(C#N)cc(C#N)c4)cc(-c4cc(C#N)cc(C#N)c4)c3)ccc21.
What is the InChIKey of 5-[3-[6-[3,5-bis(3,5-dicyanophenyl)phenyl]-9-[2-(2-tert-butylphenyl)phenyl]carbazol-3-yl]-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile?
The InChIKey is PHWGKVLXUSKBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H41N9/c1-72(2,3)68-10-6-4-8-64(68)65-9-5-7-11-69(65)81-70-14-12-52(58-28-60(54-20-44(36-73)16-45(21-54)37-74)32-61(29-58)55-22-46(38-75)17-47(23-55)39-76)34-66(70)67-35-53(13-15-71(67)81)59-30-62(56-24-48(40-77)18-49(25-56)41-78)33-63(31-59)57-26-50(42-79)19-51(27-57)43-80/h4-35H,1-3H3.
What are the key properties of 5-[3-[6-[3,5-bis(3,5-dicyanophenyl)phenyl]-9-[2-(2-tert-butylphenyl)phenyl]carbazol-3-yl]-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile?
5-[3-[6-[3,5-bis(3,5-dicyanophenyl)phenyl]-9-[2-(2-tert-butylphenyl)phenyl]carbazol-3-yl]-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 1032.18 g/mol, XLogP of 16.72, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[6-[3,5-bis(3,5-dicyanophenyl)phenyl]-9-[2-(2-tert-butylphenyl)phenyl]carbazol-3-yl]-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 170286516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).