CID 159367437

C40H40N6O2 — CID 159367437

IUPAC—
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC.Cc1nc2c(-c3ccccc3C)cc(-c3c(C)noc3C)cc2[nH]1.O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[N-]=[N+]=N
InChIInChI=1S/C20H19N3O.C20H6.HN3.H2O.6H2/c1-11-7-5-6-8-16(11)17-9-15(19-12(2)23-24-13(19)3)10-18-20(17)22-14(4)21-18;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-3-2;;;;;;;/h5-10H,1-4H3,(H,21,22);1-2H3;1H;1H2;6*1H
InChIKeyJPHKUGFRDKPLHZ-UHFFFAOYSA-N
MW636.80 g/mol
LogP7.70
Rot. Bonds2

About CID 159367437

CID 159367437 (PubChem CID 159367437) has the molecular formula C40H40N6O2 and a molecular weight of 636.80 g/mol.

Molecular Properties

Compound NameCID 159367437
PubChem CID159367437
Molecular FormulaC40H40N6O2
Molecular Weight636.80 g/mol
Exact Mass636.32
IUPAC Name—
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC.Cc1nc2c(-c3ccccc3C)cc(-c3c(C)noc3C)cc2[nH]1.O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[N-]=[N+]=N
InChIInChI=1S/C20H19N3O.C20H6.HN3.H2O.6H2/c1-11-7-5-6-8-16(11)17-9-15(19-12(2)23-24-13(19)3)10-18-20(17)22-14(4)21-18;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-3-2;;;;;;;/h5-10H,1-4H3,(H,21,22);1-2H3;1H;1H2;6*1H
InChIKeyJPHKUGFRDKPLHZ-UHFFFAOYSA-N
XLogP7.70
TPSA146.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[7-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane
CID 159241514
4-[7-(2-ethoxy-3-pyridinyl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;methane
CID 158037863
3,5-dimethyl-4-[2-methyl-7-(3-methyl-1,2-thiazol-4-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;methane
CID 159721268
methane;4-[7-(4-methoxy-3-pyridinyl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 158678498
3-[2-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-4-methylbenzonitrile
CID 121442754
N-(aminodiazenyl)nitramide;3-[2-(benzylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-4-methylbenzamide;heptacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne;molecular hydrogen
CID 157441510
3,5-dimethyl-4-[2-methyl-7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;4-(7-iodo-2-methyl-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole
CID 159395312
4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-dimethyl-1H-benzimidazol-2-amine
CID 121293110
4-[7-(2-benzylphenyl)-2-cyclopropyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 86282010
3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(oxan-4-ylamino)-1H-benzimidazol-4-yl]-4-methylbenzonitrile
CID 121293059
4-[2-butan-2-yl-7-(4-methyl-3-pyridinyl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 144744363
3,5-dimethyl-4-[7-(4-methyl-3-pyridinyl)-2-pyrrolidin-1-yl-3H-benzimidazol-5-yl]-1,2-oxazole
CID 121434478

Frequently Asked Questions

What is the IUPAC name of CID 159367437?
The IUPAC name of CID 159367437 (CID 159367437) is not available.
What is the SMILES notation for CID 159367437?
The canonical SMILES for CID 159367437 is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.Cc1nc2c(-c3ccccc3C)cc(-c3c(C)noc3C)cc2[nH]1.O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[N-]=[N+]=N.
What is the InChIKey of CID 159367437?
The InChIKey is JPHKUGFRDKPLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O.C20H6.HN3.H2O.6H2/c1-11-7-5-6-8-16(11)17-9-15(19-12(2)23-24-13(19)3)10-18-20(17)22-14(4)21-18;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-3-2;;;;;;;/h5-10H,1-4H3,(H,21,22);1-2H3;1H;1H2;6*1H.
What are the key properties of CID 159367437?
CID 159367437 has a molecular weight of 636.80 g/mol, XLogP of 7.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159367437 is sourced from PubChem (CID 159367437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).