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

C94H103N3 — CID 169284834

IUPAC5-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
SMILESCC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3ccc4c(c3)c3cc(-c5cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c5)ccc3n4-c3ccccc3-c3cc(C#N)cc(C#N)c3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C94H103N3/c1-87(2,3)73-42-68(43-74(52-73)88(4,5)6)64-36-62(37-65(40-64)69-44-75(89(7,8)9)53-76(45-69)90(10,11)12)60-29-31-85-82(50-60)83-51-61(30-32-86(83)97(85)84-28-26-25-27-81(84)72-34-58(56-95)33-59(35-72)57-96)63-38-66(70-46-77(91(13,14)15)54-78(47-70)92(16,17)18)41-67(39-63)71-48-79(93(19,20)21)55-80(49-71)94(22,23)24/h25-55H,1-24H3
InChIKeyBWLXHFXKXPKDPH-UHFFFAOYSA-N
MW1274.88 g/mol
LogP26.58
Rot. Bonds8

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

5-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile (PubChem CID 169284834) has the molecular formula C94H103N3 and a molecular weight of 1274.88 g/mol. Its IUPAC name is 5-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
PubChem CID169284834
Molecular FormulaC94H103N3
Molecular Weight1274.88 g/mol
Exact Mass1273.82
IUPAC Name5-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
SMILESCC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3ccc4c(c3)c3cc(-c5cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c5)ccc3n4-c3ccccc3-c3cc(C#N)cc(C#N)c3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C94H103N3/c1-87(2,3)73-42-68(43-74(52-73)88(4,5)6)64-36-62(37-65(40-64)69-44-75(89(7,8)9)53-76(45-69)90(10,11)12)60-29-31-85-82(50-60)83-51-61(30-32-86(83)97(85)84-28-26-25-27-81(84)72-34-58(56-95)33-59(35-72)57-96)63-38-66(70-46-77(91(13,14)15)54-78(47-70)92(16,17)18)41-67(39-63)71-48-79(93(19,20)21)55-80(49-71)94(22,23)24/h25-55H,1-24H3
InChIKeyBWLXHFXKXPKDPH-UHFFFAOYSA-N
XLogP26.58
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001274.88
LogP ≤ 526.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
4-[2-[2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]phenyl]phenyl]benzonitrile
CID 169284776
2-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzonitrile
CID 169284686
2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]benzonitrile
CID 169284889
3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]-9-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]carbazole
CID 169284714
3,6-bis[3,5-bis(3,5-difluorophenyl)phenyl]-9-[2-(3,5-ditert-butylphenyl)phenyl]carbazole
CID 169284769
3,6-bis[3,5-bis[3-(trifluoromethyl)phenyl]phenyl]-9-[2-(3,5-ditert-butylphenyl)phenyl]carbazole
CID 170286520
5-[9-[2-(5-cyanopyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 170284994
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-[3,5-bis(2-cyanophenyl)phenyl]-9-(2-phenylphenyl)carbazol-3-yl]-5-(2-cyanophenyl)phenyl]benzonitrile
CID 169284695
5-[2-[3-[3-carbazol-9-yl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-5-cyanophenyl]benzene-1,3-dicarbonitrile
CID 164744006
3,6-dibromo-9-[2-(3,5-ditert-butylphenyl)phenyl]carbazole
CID 169284775

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile (CID 169284834) is 5-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile is CC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3ccc4c(c3)c3cc(-c5cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c5)ccc3n4-c3ccccc3-c3cc(C#N)cc(C#N)c3)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 5-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile?
The InChIKey is BWLXHFXKXPKDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H103N3/c1-87(2,3)73-42-68(43-74(52-73)88(4,5)6)64-36-62(37-65(40-64)69-44-75(89(7,8)9)53-76(45-69)90(10,11)12)60-29-31-85-82(50-60)83-51-61(30-32-86(83)97(85)84-28-26-25-27-81(84)72-34-58(56-95)33-59(35-72)57-96)63-38-66(70-46-77(91(13,14)15)54-78(47-70)92(16,17)18)41-67(39-63)71-48-79(93(19,20)21)55-80(49-71)94(22,23)24/h25-55H,1-24H3.
What are the key properties of 5-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile?
5-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 1274.88 g/mol, XLogP of 26.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 169284834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).