bis(2-amino-6-[(4-tert-butylphenyl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile);N,N-dimethylformamide

C51H51N9OS2 — CID 163330848

IUPACbis(2-amino-6-[(4-tert-butylphenyl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile);N,N-dimethylformamide
SMILESCC(C)(C)c1ccc(CSc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)cc1.CC(C)(C)c1ccc(CSc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)cc1.CN(C)C=O
InChIInChI=1S/2C24H22N4S.C3H7NO/c2*1-24(2,3)18-11-9-16(10-12-18)15-29-23-20(14-26)21(17-7-5-4-6-8-17)19(13-25)22(27)28-23;1-4(2)3-5/h2*4-12H,15H2,1-3H3,(H2,27,28);3H,1-2H3
InChIKeyMBOYBMOKNWHNBN-UHFFFAOYSA-N
MW870.16 g/mol
LogP11.03
Rot. Bonds9

About bis(2-amino-6-[(4-tert-butylphenyl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile);N,N-dimethylformamide

bis(2-amino-6-[(4-tert-butylphenyl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile);N,N-dimethylformamide (PubChem CID 163330848) has the molecular formula C51H51N9OS2 and a molecular weight of 870.16 g/mol. Its IUPAC name is bis(2-amino-6-[(4-tert-butylphenyl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile);N,N-dimethylformamide.

Molecular Properties

Compound Namebis(2-amino-6-[(4-tert-butylphenyl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile);N,N-dimethylformamide
PubChem CID163330848
Molecular FormulaC51H51N9OS2
Molecular Weight870.16 g/mol
Exact Mass869.37
IUPAC Namebis(2-amino-6-[(4-tert-butylphenyl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile);N,N-dimethylformamide
SMILESCC(C)(C)c1ccc(CSc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)cc1.CC(C)(C)c1ccc(CSc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)cc1.CN(C)C=O
InChIInChI=1S/2C24H22N4S.C3H7NO/c2*1-24(2,3)18-11-9-16(10-12-18)15-29-23-20(14-26)21(17-7-5-4-6-8-17)19(13-25)22(27)28-23;1-4(2)3-5/h2*4-12H,15H2,1-3H3,(H2,27,28);3H,1-2H3
InChIKeyMBOYBMOKNWHNBN-UHFFFAOYSA-N
XLogP11.03
TPSA193.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.16
LogP ≤ 511.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methylsulfanyl]pyridine-3,5-dicarbonitrile
CID 1387121
2-amino-6-benzylsulfanyl-4-(3-fluorophenyl)pyridine-3,5-dicarbonitrile
CID 28621968
2-amino-6-benzylsulfanyl-4-[4-[2-(dimethylamino)ethoxy]phenyl]pyridine-3,5-dicarbonitrile
CID 68706205
2-benzylsulfanyl-6-chloro-4-phenylpyridine-3,5-dicarbonitrile
CID 87084371
2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710001
2-amino-6-benzylsulfanyl-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710171
2-amino-6-[[3-[(4-methylphenyl)sulfonylmethyl]phenyl]methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile
CID 58739487
4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile
CID 135005337
2-amino-6-benzylsulfanyl-4-ethylpyridine-3,5-dicarbonitrile
CID 745538
benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate
CID 1076770
3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 53270244
2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 53270249

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-6-[(4-tert-butylphenyl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile);N,N-dimethylformamide?
The IUPAC name of bis(2-amino-6-[(4-tert-butylphenyl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile);N,N-dimethylformamide (CID 163330848) is bis(2-amino-6-[(4-tert-butylphenyl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile);N,N-dimethylformamide.
What is the SMILES notation for bis(2-amino-6-[(4-tert-butylphenyl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile);N,N-dimethylformamide?
The canonical SMILES for bis(2-amino-6-[(4-tert-butylphenyl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile);N,N-dimethylformamide is CC(C)(C)c1ccc(CSc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)cc1.CC(C)(C)c1ccc(CSc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)cc1.CN(C)C=O.
What is the InChIKey of bis(2-amino-6-[(4-tert-butylphenyl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile);N,N-dimethylformamide?
The InChIKey is MBOYBMOKNWHNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H22N4S.C3H7NO/c2*1-24(2,3)18-11-9-16(10-12-18)15-29-23-20(14-26)21(17-7-5-4-6-8-17)19(13-25)22(27)28-23;1-4(2)3-5/h2*4-12H,15H2,1-3H3,(H2,27,28);3H,1-2H3.
What are the key properties of bis(2-amino-6-[(4-tert-butylphenyl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile);N,N-dimethylformamide?
bis(2-amino-6-[(4-tert-butylphenyl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile);N,N-dimethylformamide has a molecular weight of 870.16 g/mol, XLogP of 11.03, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-6-[(4-tert-butylphenyl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile);N,N-dimethylformamide is sourced from PubChem (CID 163330848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).