3-[2-[3-cyano-5-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-6-(4-cyanophenyl)pyrimidin-4-yl]-5-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile

C87H47N11 — CID 123726711

IUPAC3-[2-[3-cyano-5-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-6-(4-cyanophenyl)pyrimidin-4-yl]-5-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cc(C#N)cc(-c5nc(-c6ccc(C#N)cc6)cc(-c6cc(C#N)cc(-n7c8ccccc8c8cc(-c9ccc%10c(c9)c9ccccc9n%10-c9ccc(C#N)cc9)ccc87)c6)n5)c4)ccc32)cc1
InChIInChI=1S/C87H47N11/c1-92-64-28-32-66(33-29-64)96-80-15-7-3-11-70(80)74-45-59(25-35-84(74)96)61-27-37-86-76(47-61)72-13-5-9-17-82(72)98(86)68-41-56(52-91)39-63(43-68)87-93-77(57-22-18-53(49-88)19-23-57)48-78(94-87)62-38-55(51-90)40-67(42-62)97-81-16-8-4-12-71(81)75-46-60(26-36-85(75)97)58-24-34-83-73(44-58)69-10-2-6-14-79(69)95(83)65-30-20-54(50-89)21-31-65/h2-48H
InChIKeyYLLLDVBBXMMQBV-UHFFFAOYSA-N
MW1246.41 g/mol
LogP21.24
Rot. Bonds9

About 3-[2-[3-cyano-5-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-6-(4-cyanophenyl)pyrimidin-4-yl]-5-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile

3-[2-[3-cyano-5-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-6-(4-cyanophenyl)pyrimidin-4-yl]-5-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile (PubChem CID 123726711) has the molecular formula C87H47N11 and a molecular weight of 1246.41 g/mol. Its IUPAC name is 3-[2-[3-cyano-5-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-6-(4-cyanophenyl)pyrimidin-4-yl]-5-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[3-cyano-5-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-6-(4-cyanophenyl)pyrimidin-4-yl]-5-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile
PubChem CID123726711
Molecular FormulaC87H47N11
Molecular Weight1246.41 g/mol
Exact Mass1245.40
IUPAC Name3-[2-[3-cyano-5-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-6-(4-cyanophenyl)pyrimidin-4-yl]-5-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cc(C#N)cc(-c5nc(-c6ccc(C#N)cc6)cc(-c6cc(C#N)cc(-n7c8ccccc8c8cc(-c9ccc%10c(c9)c9ccccc9n%10-c9ccc(C#N)cc9)ccc87)c6)n5)c4)ccc32)cc1
InChIInChI=1S/C87H47N11/c1-92-64-28-32-66(33-29-64)96-80-15-7-3-11-70(80)74-45-59(25-35-84(74)96)61-27-37-86-76(47-61)72-13-5-9-17-82(72)98(86)68-41-56(52-91)39-63(43-68)87-93-77(57-22-18-53(49-88)19-23-57)48-78(94-87)62-38-55(51-90)40-67(42-62)97-81-16-8-4-12-71(81)75-46-60(26-36-85(75)97)58-24-34-83-73(44-58)69-10-2-6-14-79(69)95(83)65-30-20-54(50-89)21-31-65/h2-48H
InChIKeyYLLLDVBBXMMQBV-UHFFFAOYSA-N
XLogP21.24
TPSA145.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001246.41
LogP ≤ 521.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[2-[3-cyano-5-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-6-(4-cyanophenyl)pyrimidin-4-yl]-5-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile with MolForge

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Related Compounds

4-[6-[8-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]-2-[8-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]pyrimidin-4-yl]benzonitrile
CID 118259408
4-[6-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
CID 118259453
4-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;9-[4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenylpyrimidin-2-yl]phenyl]carbazole;2-[4-[3-[6-(4-isocyanophenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163515421
4-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-[2-[3-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-5-isocyanophenyl]benzonitrile
CID 164744076
4-[4-(4-isocyanophenyl)-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-pyridinyl]benzonitrile
CID 140775805
3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile
CID 159128911
4-[2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile
CID 118259269
4-(N-[9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]-4-isocyanoanilino)benzonitrile
CID 140779389
6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
CID 123627774
4-[6-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
CID 126730531
3-[5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile
CID 155656612
3-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzonitrile
CID 166504120

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-cyano-5-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-6-(4-cyanophenyl)pyrimidin-4-yl]-5-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile?
The IUPAC name of 3-[2-[3-cyano-5-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-6-(4-cyanophenyl)pyrimidin-4-yl]-5-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile (CID 123726711) is 3-[2-[3-cyano-5-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-6-(4-cyanophenyl)pyrimidin-4-yl]-5-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile.
What is the SMILES notation for 3-[2-[3-cyano-5-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-6-(4-cyanophenyl)pyrimidin-4-yl]-5-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile?
The canonical SMILES for 3-[2-[3-cyano-5-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-6-(4-cyanophenyl)pyrimidin-4-yl]-5-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile is [C-]#[N+]c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cc(C#N)cc(-c5nc(-c6ccc(C#N)cc6)cc(-c6cc(C#N)cc(-n7c8ccccc8c8cc(-c9ccc%10c(c9)c9ccccc9n%10-c9ccc(C#N)cc9)ccc87)c6)n5)c4)ccc32)cc1.
What is the InChIKey of 3-[2-[3-cyano-5-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-6-(4-cyanophenyl)pyrimidin-4-yl]-5-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile?
The InChIKey is YLLLDVBBXMMQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H47N11/c1-92-64-28-32-66(33-29-64)96-80-15-7-3-11-70(80)74-45-59(25-35-84(74)96)61-27-37-86-76(47-61)72-13-5-9-17-82(72)98(86)68-41-56(52-91)39-63(43-68)87-93-77(57-22-18-53(49-88)19-23-57)48-78(94-87)62-38-55(51-90)40-67(42-62)97-81-16-8-4-12-71(81)75-46-60(26-36-85(75)97)58-24-34-83-73(44-58)69-10-2-6-14-79(69)95(83)65-30-20-54(50-89)21-31-65/h2-48H.
What are the key properties of 3-[2-[3-cyano-5-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-6-(4-cyanophenyl)pyrimidin-4-yl]-5-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile?
3-[2-[3-cyano-5-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-6-(4-cyanophenyl)pyrimidin-4-yl]-5-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile has a molecular weight of 1246.41 g/mol, XLogP of 21.24, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-cyano-5-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-6-(4-cyanophenyl)pyrimidin-4-yl]-5-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile is sourced from PubChem (CID 123726711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).