3-[9-[2,6-bis(2-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile

C64H33N9 — CID 155656495

IUPAC3-[9-[2,6-bis(2-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)c2cc(-c4cc(C#N)cc([N+]#[C-])c4)ccc2n3-c2c(-c3ccccc3C#N)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2ccccc2C#N)c1
InChIInChI=1S/C64H33N9/c1-69-51-27-40(36-65)25-48(29-51)44-21-23-61-55(31-44)56-32-45(49-26-41(37-66)28-52(30-49)70-2)22-24-62(56)73(61)63-57(53-19-11-9-17-46(53)38-67)33-50(34-58(63)54-20-12-10-18-47(54)39-68)64-71-59(42-13-5-3-6-14-42)35-60(72-64)43-15-7-4-8-16-43/h3-35H
InChIKeyBJUIKHWBFPOUKH-UHFFFAOYSA-N
MW928.03 g/mol
LogP15.83
Rot. Bonds8

About 3-[9-[2,6-bis(2-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile

3-[9-[2,6-bis(2-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile (PubChem CID 155656495) has the molecular formula C64H33N9 and a molecular weight of 928.03 g/mol. Its IUPAC name is 3-[9-[2,6-bis(2-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile.

Molecular Properties

Compound Name3-[9-[2,6-bis(2-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile
PubChem CID155656495
Molecular FormulaC64H33N9
Molecular Weight928.03 g/mol
Exact Mass927.29
IUPAC Name3-[9-[2,6-bis(2-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)c2cc(-c4cc(C#N)cc([N+]#[C-])c4)ccc2n3-c2c(-c3ccccc3C#N)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2ccccc2C#N)c1
InChIInChI=1S/C64H33N9/c1-69-51-27-40(36-65)25-48(29-51)44-21-23-61-55(31-44)56-32-45(49-26-41(37-66)28-52(30-49)70-2)22-24-62(56)73(61)63-57(53-19-11-9-17-46(53)38-67)33-50(34-58(63)54-20-12-10-18-47(54)39-68)64-71-59(42-13-5-3-6-14-42)35-60(72-64)43-15-7-4-8-16-43/h3-35H
InChIKeyBJUIKHWBFPOUKH-UHFFFAOYSA-N
XLogP15.83
TPSA134.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.03
LogP ≤ 515.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-cyanophenyl)-2-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 155656677
3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile
CID 159128911
2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]benzonitrile
CID 155656586
3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile
CID 158031667
3-[5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile
CID 155656612
2-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2-cyanophenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 155447170
3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 155656815
2-[3-(2-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155656790
5-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(3,5-diisocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile;5-[3-(3,5-diisocyanophenyl)-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile
CID 161310812
3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 155656523
5-[9-[2-[2-[3,6-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-5-(3-isocyanophenyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 153432173
4-[3-(4-cyanophenyl)-6-(4-isocyanophenyl)carbazol-9-yl]-3,5-bis(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 158825384

Frequently Asked Questions

What is the IUPAC name of 3-[9-[2,6-bis(2-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile?
The IUPAC name of 3-[9-[2,6-bis(2-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile (CID 155656495) is 3-[9-[2,6-bis(2-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile.
What is the SMILES notation for 3-[9-[2,6-bis(2-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile?
The canonical SMILES for 3-[9-[2,6-bis(2-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)c2cc(-c4cc(C#N)cc([N+]#[C-])c4)ccc2n3-c2c(-c3ccccc3C#N)cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2ccccc2C#N)c1.
What is the InChIKey of 3-[9-[2,6-bis(2-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile?
The InChIKey is BJUIKHWBFPOUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H33N9/c1-69-51-27-40(36-65)25-48(29-51)44-21-23-61-55(31-44)56-32-45(49-26-41(37-66)28-52(30-49)70-2)22-24-62(56)73(61)63-57(53-19-11-9-17-46(53)38-67)33-50(34-58(63)54-20-12-10-18-47(54)39-68)64-71-59(42-13-5-3-6-14-42)35-60(72-64)43-15-7-4-8-16-43/h3-35H.
What are the key properties of 3-[9-[2,6-bis(2-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile?
3-[9-[2,6-bis(2-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile has a molecular weight of 928.03 g/mol, XLogP of 15.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[2,6-bis(2-cyanophenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile is sourced from PubChem (CID 155656495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).