5-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile

C50H60N10S — CID 11377876

IUPAC5-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile
SMILESCCCCCCCCc1ccc(Nc2nc(Nc3ccc(CCCCCCCC)cc3)c(/N=N/c3c(C#N)c(C(C)(C)C)nn3-c3nc4ccccc4s3)c(C)c2C#N)cc1
InChIInChI=1S/C50H60N10S/c1-7-9-11-13-15-17-21-36-25-29-38(30-26-36)53-46-40(33-51)35(3)44(47(56-46)54-39-31-27-37(28-32-39)22-18-16-14-12-10-8-2)57-58-48-41(34-52)45(50(4,5)6)59-60(48)49-55-42-23-19-20-24-43(42)61-49/h19-20,23-32H,7-18,21-22H2,1-6H3,(H2,53,54,56)/b58-57+
InChIKeyRNCHOJVKJCHGNJ-UPRQXYPZSA-N
MW833.17 g/mol
LogP14.93
Rot. Bonds21

About 5-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile

5-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile (PubChem CID 11377876) has the molecular formula C50H60N10S and a molecular weight of 833.17 g/mol. Its IUPAC name is 5-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile
PubChem CID11377876
Molecular FormulaC50H60N10S
Molecular Weight833.17 g/mol
Exact Mass832.47
IUPAC Name5-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile
SMILESCCCCCCCCc1ccc(Nc2nc(Nc3ccc(CCCCCCCC)cc3)c(/N=N/c3c(C#N)c(C(C)(C)C)nn3-c3nc4ccccc4s3)c(C)c2C#N)cc1
InChIInChI=1S/C50H60N10S/c1-7-9-11-13-15-17-21-36-25-29-38(30-26-36)53-46-40(33-51)35(3)44(47(56-46)54-39-31-27-37(28-32-39)22-18-16-14-12-10-8-2)57-58-48-41(34-52)45(50(4,5)6)59-60(48)49-55-42-23-19-20-24-43(42)61-49/h19-20,23-32H,7-18,21-22H2,1-6H3,(H2,53,54,56)/b58-57+
InChIKeyRNCHOJVKJCHGNJ-UPRQXYPZSA-N
XLogP14.93
TPSA139.96 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.17
LogP ≤ 514.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile?
The IUPAC name of 5-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile (CID 11377876) is 5-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile?
The canonical SMILES for 5-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile is CCCCCCCCc1ccc(Nc2nc(Nc3ccc(CCCCCCCC)cc3)c(/N=N/c3c(C#N)c(C(C)(C)C)nn3-c3nc4ccccc4s3)c(C)c2C#N)cc1.
What is the InChIKey of 5-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile?
The InChIKey is RNCHOJVKJCHGNJ-UPRQXYPZSA-N. The full InChI is InChI=1S/C50H60N10S/c1-7-9-11-13-15-17-21-36-25-29-38(30-26-36)53-46-40(33-51)35(3)44(47(56-46)54-39-31-27-37(28-32-39)22-18-16-14-12-10-8-2)57-58-48-41(34-52)45(50(4,5)6)59-60(48)49-55-42-23-19-20-24-43(42)61-49/h19-20,23-32H,7-18,21-22H2,1-6H3,(H2,53,54,56)/b58-57+.
What are the key properties of 5-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile?
5-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile has a molecular weight of 833.17 g/mol, XLogP of 14.93, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methyl-2,6-bis(4-octylanilino)pyridine-3-carbonitrile is sourced from PubChem (CID 11377876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).