CID 173484664

C35H37BN4O3 — CID 173484664

IUPAC—
SMILES[H]/N=C(\NC([B])=O)c1ccccc1-c1ccc(Cc2c(CCCC)nc(C)n(-c3ccc4c(c3)CCC(C)(C)O4)c2=O)cc1
InChIInChI=1S/C35H37BN4O3/c1-5-6-11-30-29(20-23-12-14-24(15-13-23)27-9-7-8-10-28(27)32(37)39-34(36)42)33(41)40(22(2)38-30)26-16-17-31-25(21-26)18-19-35(3,4)43-31/h7-10,12-17,21H,5-6,11,18-20H2,1-4H3,(H2,37,39,42)
InChIKeyLELYJHIZDDWZPJ-UHFFFAOYSA-N
MW572.52 g/mol
LogP6.45
Rot. Bonds8

About CID 173484664

CID 173484664 (PubChem CID 173484664) has the molecular formula C35H37BN4O3 and a molecular weight of 572.52 g/mol.

Molecular Properties

Compound NameCID 173484664
PubChem CID173484664
Molecular FormulaC35H37BN4O3
Molecular Weight572.52 g/mol
Exact Mass572.30
IUPAC Name—
SMILES[H]/N=C(\NC([B])=O)c1ccccc1-c1ccc(Cc2c(CCCC)nc(C)n(-c3ccc4c(c3)CCC(C)(C)O4)c2=O)cc1
InChIInChI=1S/C35H37BN4O3/c1-5-6-11-30-29(20-23-12-14-24(15-13-23)27-9-7-8-10-28(27)32(37)39-34(36)42)33(41)40(22(2)38-30)26-16-17-31-25(21-26)18-19-35(3,4)43-31/h7-10,12-17,21H,5-6,11,18-20H2,1-4H3,(H2,37,39,42)
InChIKeyLELYJHIZDDWZPJ-UHFFFAOYSA-N
XLogP6.45
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.52
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

CID 173484646
CID 173484646
2-[4-[[1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460369
2-[4-[[1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile;ethane
CID 143677249
2-[4-[[1-(1,3-benzodioxol-5-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460592
potassium;3-[2-[4-[[1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173052973
2-[4-[[4-butyl-2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)-6-oxopyrimidin-5-yl]methyl]phenyl]-N-hydroxy-N'-methylbenzenecarboximidamide;formaldehyde
CID 143886473
3-[2-[4-[[4-butyl-1-(3,4-dimethylphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135955812
methyl N-[1-[2-[4-[[5-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]ethenyl]carbamate
CID 89272316
2-[4-[[4-butyl-1-(3-hydroxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460522
2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 10815565
N-[(Z)-N-hydroxy-C-[2-[4-[(2-methyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]phenyl]carbonimidoyl]formamide
CID 143886424
2-[4-[[4-butyl-1-(3-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460510

Frequently Asked Questions

What is the IUPAC name of CID 173484664?
The IUPAC name of CID 173484664 (CID 173484664) is not available.
What is the SMILES notation for CID 173484664?
The canonical SMILES for CID 173484664 is [H]/N=C(\NC([B])=O)c1ccccc1-c1ccc(Cc2c(CCCC)nc(C)n(-c3ccc4c(c3)CCC(C)(C)O4)c2=O)cc1.
What is the InChIKey of CID 173484664?
The InChIKey is LELYJHIZDDWZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37BN4O3/c1-5-6-11-30-29(20-23-12-14-24(15-13-23)27-9-7-8-10-28(27)32(37)39-34(36)42)33(41)40(22(2)38-30)26-16-17-31-25(21-26)18-19-35(3,4)43-31/h7-10,12-17,21H,5-6,11,18-20H2,1-4H3,(H2,37,39,42).
What are the key properties of CID 173484664?
CID 173484664 has a molecular weight of 572.52 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173484664 is sourced from PubChem (CID 173484664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).