4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]phenyl]-3-methylbenzonitrile

C81H68N4 — CID 159509420

IUPAC4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]phenyl]-3-methylbenzonitrile
SMILES[C-]#[N+]c1ccc(-c2cc(-c3ccc(C#N)cc3C)ccc2-n2c3ccc(-c4c(C)cc(C)cc4C)cc3c3cc(-c4c(C)cc(C)cc4C)ccc32)c(-n2c3ccc(-c4c(C)cc(C)cc4C)cc3c3cc(-c4c(C)cc(C)cc4C)ccc32)c1
InChIInChI=1S/C81H68N4/c1-45-29-50(6)78(51(7)30-45)60-17-25-73-68(39-60)69-40-61(79-52(8)31-46(2)32-53(79)9)18-26-74(69)84(73)72-24-16-59(65-22-15-58(44-82)37-49(65)5)38-67(72)66-23-21-64(83-14)43-77(66)85-75-27-19-62(80-54(10)33-47(3)34-55(80)11)41-70(75)71-42-63(20-28-76(71)85)81-56(12)35-48(4)36-57(81)13/h15-43H,1-13H3
InChIKeyMSRKRGGYNZWYRY-UHFFFAOYSA-N
MW1097.46 g/mol
LogP22.31
Rot. Bonds8

About 4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]phenyl]-3-methylbenzonitrile

4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]phenyl]-3-methylbenzonitrile (PubChem CID 159509420) has the molecular formula C81H68N4 and a molecular weight of 1097.46 g/mol. Its IUPAC name is 4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]phenyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]phenyl]-3-methylbenzonitrile
PubChem CID159509420
Molecular FormulaC81H68N4
Molecular Weight1097.46 g/mol
Exact Mass1096.54
IUPAC Name4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]phenyl]-3-methylbenzonitrile
SMILES[C-]#[N+]c1ccc(-c2cc(-c3ccc(C#N)cc3C)ccc2-n2c3ccc(-c4c(C)cc(C)cc4C)cc3c3cc(-c4c(C)cc(C)cc4C)ccc32)c(-n2c3ccc(-c4c(C)cc(C)cc4C)cc3c3cc(-c4c(C)cc(C)cc4C)ccc32)c1
InChIInChI=1S/C81H68N4/c1-45-29-50(6)78(51(7)30-45)60-17-25-73-68(39-60)69-40-61(79-52(8)31-46(2)32-53(79)9)18-26-74(69)84(73)72-24-16-59(65-22-15-58(44-82)37-49(65)5)38-67(72)66-23-21-64(83-14)43-77(66)85-75-27-19-62(80-54(10)33-47(3)34-55(80)11)41-70(75)71-42-63(20-28-76(71)85)81-56(12)35-48(4)36-57(81)13/h15-43H,1-13H3
InChIKeyMSRKRGGYNZWYRY-UHFFFAOYSA-N
XLogP22.31
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.46
LogP ≤ 522.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]phenyl]-3-methylbenzonitrile with MolForge

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Related Compounds

4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-5-cyanophenyl]phenyl]-3-methylbenzonitrile
CID 158124936
4-[4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile
CID 161184541
4-[4-[3-(4-cyanophenyl)-6-(4-isocyanophenyl)carbazol-9-yl]-3-[2-[3-(4-cyanophenyl)-6-(4-isocyanophenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile
CID 161077006
4-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-5-isocyanophenyl]phenyl]-3-methylbenzonitrile
CID 158163428
4-[3-[4-cyano-2-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile
CID 161491172
4-[4-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-cyanophenyl]-3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile
CID 162073554
4-[6-(4-cyano-2,6-diisocyanophenyl)-9-[2-[2-[3-(2-cyano-4,6-diisocyanophenyl)-6-(2,6-dicyano-4-isocyanophenyl)carbazol-9-yl]-4-(4-cyano-2-methylphenyl)phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 157208159
4-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(4-methylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile
CID 158238706
4-[4-[5-isocyano-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-methylbenzonitrile
CID 161094187
9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole
CID 153435023
4-[4-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]phenyl]-3-methylbenzonitrile
CID 161491173
3-[5-[2-methyl-4-(trifluoromethyl)phenyl]-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
CID 160615064

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]phenyl]-3-methylbenzonitrile?
The IUPAC name of 4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]phenyl]-3-methylbenzonitrile (CID 159509420) is 4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]phenyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]phenyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]phenyl]-3-methylbenzonitrile is [C-]#[N+]c1ccc(-c2cc(-c3ccc(C#N)cc3C)ccc2-n2c3ccc(-c4c(C)cc(C)cc4C)cc3c3cc(-c4c(C)cc(C)cc4C)ccc32)c(-n2c3ccc(-c4c(C)cc(C)cc4C)cc3c3cc(-c4c(C)cc(C)cc4C)ccc32)c1.
What is the InChIKey of 4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]phenyl]-3-methylbenzonitrile?
The InChIKey is MSRKRGGYNZWYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H68N4/c1-45-29-50(6)78(51(7)30-45)60-17-25-73-68(39-60)69-40-61(79-52(8)31-46(2)32-53(79)9)18-26-74(69)84(73)72-24-16-59(65-22-15-58(44-82)37-49(65)5)38-67(72)66-23-21-64(83-14)43-77(66)85-75-27-19-62(80-54(10)33-47(3)34-55(80)11)41-70(75)71-42-63(20-28-76(71)85)81-56(12)35-48(4)36-57(81)13/h15-43H,1-13H3.
What are the key properties of 4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]phenyl]-3-methylbenzonitrile?
4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]phenyl]-3-methylbenzonitrile has a molecular weight of 1097.46 g/mol, XLogP of 22.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-isocyanophenyl]phenyl]-3-methylbenzonitrile is sourced from PubChem (CID 159509420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).