About 4-[9-[5-[3-(4-cyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazol-3-yl]benzonitrile
4-[9-[5-[3-(4-cyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazol-3-yl]benzonitrile (PubChem CID 146393832) has the molecular formula C51H30F3N5
and a molecular weight of 769.83 g/mol. Its IUPAC name is 4-[9-[5-[3-(4-cyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazol-3-yl]benzonitrile.
Molecular Properties
| Compound Name | 4-[9-[5-[3-(4-cyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazol-3-yl]benzonitrile |
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| PubChem CID | 146393832 |
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| Molecular Formula | C51H30F3N5 |
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| Molecular Weight | 769.83 g/mol |
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| Exact Mass | 769.25 |
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| IUPAC Name | 4-[9-[5-[3-(4-cyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazol-3-yl]benzonitrile |
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| SMILES | Cc1cc(-c2cc(-n3c4ccccc4c4cc(-c5ccc(C#N)cc5)ccc43)ncc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4)ccc32)cc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C51H30F3N5/c1-31-22-38(24-39(23-31)51(52,53)54)42-27-50(59-46-9-5-3-7-41(46)44-26-37(19-21-48(44)59)35-16-12-33(29-56)13-17-35)57-30-49(42)58-45-8-4-2-6-40(45)43-25-36(18-20-47(43)58)34-14-10-32(28-55)11-15-34/h2-27,30H,1H3 |
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| InChIKey | AMDNSPQRTIYLJN-UHFFFAOYSA-N |
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| XLogP | 13.35 |
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| TPSA | 70.33 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 59 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 769.83 |
| LogP ≤ 5 | 13.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 4-[9-[5-[3-(4-cyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazol-3-yl]benzonitrile?
The IUPAC name of 4-[9-[5-[3-(4-cyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazol-3-yl]benzonitrile (CID 146393832) is 4-[9-[5-[3-(4-cyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[9-[5-[3-(4-cyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazol-3-yl]benzonitrile?
The canonical SMILES for 4-[9-[5-[3-(4-cyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazol-3-yl]benzonitrile is Cc1cc(-c2cc(-n3c4ccccc4c4cc(-c5ccc(C#N)cc5)ccc43)ncc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4)ccc32)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[9-[5-[3-(4-cyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazol-3-yl]benzonitrile?
The InChIKey is AMDNSPQRTIYLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30F3N5/c1-31-22-38(24-39(23-31)51(52,53)54)42-27-50(59-46-9-5-3-7-41(46)44-26-37(19-21-48(44)59)35-16-12-33(29-56)13-17-35)57-30-49(42)58-45-8-4-2-6-40(45)43-25-36(18-20-47(43)58)34-14-10-32(28-55)11-15-34/h2-27,30H,1H3.
What are the key properties of 4-[9-[5-[3-(4-cyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazol-3-yl]benzonitrile?
4-[9-[5-[3-(4-cyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazol-3-yl]benzonitrile has a molecular weight of 769.83 g/mol, XLogP of 13.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-[5-[3-(4-cyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazol-3-yl]benzonitrile is sourced from PubChem (CID 146393832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).