CID 87784180

C31H27AsBrN6O3 — CID 87784180

IUPAC—
SMILESCNC(=O)Nc1ccc(Oc2ccc(C(=O)Nc3ccc(Br)cc3)cc2[As]c2ncnc3nc(C(C)C)ccc23)cc1
InChIInChI=1S/C31H27AsBrN6O3/c1-18(2)26-14-13-24-28(35-17-36-29(24)39-26)32-25-16-19(30(40)37-21-7-5-20(33)6-8-21)4-15-27(25)42-23-11-9-22(10-12-23)38-31(41)34-3/h4-18H,1-3H3,(H,37,40)(H2,34,38,41)
InChIKeyDADBXMJVMIHWEC-UHFFFAOYSA-N
MW686.42 g/mol
LogP5.36
Rot. Bonds8

About CID 87784180

CID 87784180 (PubChem CID 87784180) has the molecular formula C31H27AsBrN6O3 and a molecular weight of 686.42 g/mol.

Molecular Properties

Compound NameCID 87784180
PubChem CID87784180
Molecular FormulaC31H27AsBrN6O3
Molecular Weight686.42 g/mol
Exact Mass685.05
IUPAC Name—
SMILESCNC(=O)Nc1ccc(Oc2ccc(C(=O)Nc3ccc(Br)cc3)cc2[As]c2ncnc3nc(C(C)C)ccc23)cc1
InChIInChI=1S/C31H27AsBrN6O3/c1-18(2)26-14-13-24-28(35-17-36-29(24)39-26)32-25-16-19(30(40)37-21-7-5-20(33)6-8-21)4-15-27(25)42-23-11-9-22(10-12-23)38-31(41)34-3/h4-18H,1-3H3,(H,37,40)(H2,34,38,41)
InChIKeyDADBXMJVMIHWEC-UHFFFAOYSA-N
XLogP5.36
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.42
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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4-(4-aminophenoxy)-N-(4-bromophenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 24757709
tert-butyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenoxy]phenyl]carbamate
CID 67040297
N-(4-bromophenyl)-4-(4-carbamoylphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 69023068
4-(4-aminophenyl)sulfanyl-N-(4-bromophenyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 67040834
3-(dimethylamino)propyl N-[4-[4-[(4-bromophenyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate
CID 67040636
4-bromo-N-[4-(2,6-dimethylphenoxy)phenyl]benzamide
CID 4686155
4-(4-aminophenyl)sulfanyl-N-(4-bromophenyl)-3-[methyl-(7-propan-2-ylpyrido[2,3-d]pyrimidin-3-ium-4-yl)amino]benzamide
CID 91039957
N-(4-bromophenyl)-3,4-dimethoxybenzamide
CID 855033
N-[4-[4-[(4-bromophenyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]pyrrolidine-2-carboxamide
CID 67040369
3-bromo-N-(4-bromophenyl)-4-(3-methylbutoxy)benzamide
CID 17339332
3-bromo-4-(3-methylbutoxy)-N-(4-phenoxyphenyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of CID 87784180?
The IUPAC name of CID 87784180 (CID 87784180) is not available.
What is the SMILES notation for CID 87784180?
The canonical SMILES for CID 87784180 is CNC(=O)Nc1ccc(Oc2ccc(C(=O)Nc3ccc(Br)cc3)cc2[As]c2ncnc3nc(C(C)C)ccc23)cc1.
What is the InChIKey of CID 87784180?
The InChIKey is DADBXMJVMIHWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27AsBrN6O3/c1-18(2)26-14-13-24-28(35-17-36-29(24)39-26)32-25-16-19(30(40)37-21-7-5-20(33)6-8-21)4-15-27(25)42-23-11-9-22(10-12-23)38-31(41)34-3/h4-18H,1-3H3,(H,37,40)(H2,34,38,41).
What are the key properties of CID 87784180?
CID 87784180 has a molecular weight of 686.42 g/mol, XLogP of 5.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87784180 is sourced from PubChem (CID 87784180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).