CID 157495902

C41H38BBr4F10IN5O2S — CID 157495902

IUPAC—
SMILESCC.CC(C)(C)OC(=O)NC(C)(C)c1cc(F)c(Br)c(F)c1.Fc1cc(I)cc(F)c1Br.N#Cc1cc(F)c(Br)c(F)c1.Nc1cc(F)c(Br)c(F)c1.Nc1cc(F)cc(F)c1.[B]=NS
InChIInChI=1S/C14H18BrF2NO2.C7H2BrF2N.C6H2BrF2I.C6H4BrF2N.C6H5F2N.C2H6.BHNS/c1-13(2,3)20-12(19)18-14(4,5)8-6-9(16)11(15)10(17)7-8;8-7-5(9)1-4(3-11)2-6(7)10;2*7-6-4(8)1-3(10)2-5(6)9;7-4-1-5(8)3-6(9)2-4;1-2;1-2-3/h6-7H,1-5H3,(H,18,19);1-2H;1-2H;1-2H,10H2;1-3H,9H2;1-2H3;3H
InChIKeyRIQSMEPUWTZJQL-UHFFFAOYSA-N
MW1312.17 g/mol
LogP15.48
Rot. Bonds2

About CID 157495902

CID 157495902 (PubChem CID 157495902) has the molecular formula C41H38BBr4F10IN5O2S and a molecular weight of 1312.17 g/mol.

Molecular Properties

Compound NameCID 157495902
PubChem CID157495902
Molecular FormulaC41H38BBr4F10IN5O2S
Molecular Weight1312.17 g/mol
Exact Mass1307.85
IUPAC Name—
SMILESCC.CC(C)(C)OC(=O)NC(C)(C)c1cc(F)c(Br)c(F)c1.Fc1cc(I)cc(F)c1Br.N#Cc1cc(F)c(Br)c(F)c1.Nc1cc(F)c(Br)c(F)c1.Nc1cc(F)cc(F)c1.[B]=NS
InChIInChI=1S/C14H18BrF2NO2.C7H2BrF2N.C6H2BrF2I.C6H4BrF2N.C6H5F2N.C2H6.BHNS/c1-13(2,3)20-12(19)18-14(4,5)8-6-9(16)11(15)10(17)7-8;8-7-5(9)1-4(3-11)2-6(7)10;2*7-6-4(8)1-3(10)2-5(6)9;7-4-1-5(8)3-6(9)2-4;1-2;1-2-3/h6-7H,1-5H3,(H,18,19);1-2H;1-2H;1-2H,10H2;1-3H,9H2;1-2H3;3H
InChIKeyRIQSMEPUWTZJQL-UHFFFAOYSA-N
XLogP15.48
TPSA126.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001312.17
LogP ≤ 515.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze CID 157495902 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-(3,5-difluorophenyl)propan-2-yl]carbamate
CID 118336731
tert-butyl N-[(4-cyano-2-fluorobenzoyl)amino]carbamate
CID 171840016
tert-butyl N-[2-(4-iodophenyl)propan-2-yl]carbamate
CID 133062885
tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate
CID 115599033
tert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate
CID 86651093
tert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate
CID 162439866
tert-butyl N-(3-tert-butyl-5-cyanophenyl)carbamate
CID 58902321
tert-butyl N-[3-(3-cyano-5-fluorophenyl)prop-2-enyl]carbamate
CID 169467509
tert-butyl N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]carbamate
CID 107166170
tert-butyl N-[2-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate
CID 103388659
tert-butyl N-[3-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate
CID 103821802
tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
CID 141083538

Frequently Asked Questions

What is the IUPAC name of CID 157495902?
The IUPAC name of CID 157495902 (CID 157495902) is not available.
What is the SMILES notation for CID 157495902?
The canonical SMILES for CID 157495902 is CC.CC(C)(C)OC(=O)NC(C)(C)c1cc(F)c(Br)c(F)c1.Fc1cc(I)cc(F)c1Br.N#Cc1cc(F)c(Br)c(F)c1.Nc1cc(F)c(Br)c(F)c1.Nc1cc(F)cc(F)c1.[B]=NS.
What is the InChIKey of CID 157495902?
The InChIKey is RIQSMEPUWTZJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2NO2.C7H2BrF2N.C6H2BrF2I.C6H4BrF2N.C6H5F2N.C2H6.BHNS/c1-13(2,3)20-12(19)18-14(4,5)8-6-9(16)11(15)10(17)7-8;8-7-5(9)1-4(3-11)2-6(7)10;2*7-6-4(8)1-3(10)2-5(6)9;7-4-1-5(8)3-6(9)2-4;1-2;1-2-3/h6-7H,1-5H3,(H,18,19);1-2H;1-2H;1-2H,10H2;1-3H,9H2;1-2H3;3H.
What are the key properties of CID 157495902?
CID 157495902 has a molecular weight of 1312.17 g/mol, XLogP of 15.48, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157495902 is sourced from PubChem (CID 157495902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).