CID 157268184

C47H48B3Br2ClN6O4VW — CID 157268184

IUPAC—
SMILESNc1ccc(N2CCN(c3ccc(Br)cc3)CC2)cc1.O=C(Cl)Oc1ccccc1.O=C(Nc1ccc(N2CCN(c3ccc(Br)cc3)CC2)cc1)Oc1ccccc1.[B].[B].[B]C.[V].[W]
InChIInChI=1S/C23H22BrN3O2.C16H18BrN3.C7H5ClO2.CH3B.2B.V.W/c24-18-6-10-20(11-7-18)26-14-16-27(17-15-26)21-12-8-19(9-13-21)25-23(28)29-22-4-2-1-3-5-22;17-13-1-5-15(6-2-13)19-9-11-20(12-10-19)16-7-3-14(18)4-8-16;8-7(9)10-6-4-2-1-3-5-6;1-2;;;;/h1-13H,14-17H2,(H,25,28);1-8H,9-12,18H2;1-5H;1H3;;;;
InChIKeyKIKMEKMDLCPZAL-UHFFFAOYSA-N
MW1223.42 g/mol
LogP10.61
Rot. Bonds7

About CID 157268184

CID 157268184 (PubChem CID 157268184) has the molecular formula C47H48B3Br2ClN6O4VW and a molecular weight of 1223.42 g/mol.

Molecular Properties

Compound NameCID 157268184
PubChem CID157268184
Molecular FormulaC47H48B3Br2ClN6O4VW
Molecular Weight1223.42 g/mol
Exact Mass1221.10
IUPAC Name—
SMILESNc1ccc(N2CCN(c3ccc(Br)cc3)CC2)cc1.O=C(Cl)Oc1ccccc1.O=C(Nc1ccc(N2CCN(c3ccc(Br)cc3)CC2)cc1)Oc1ccccc1.[B].[B].[B]C.[V].[W]
InChIInChI=1S/C23H22BrN3O2.C16H18BrN3.C7H5ClO2.CH3B.2B.V.W/c24-18-6-10-20(11-7-18)26-14-16-27(17-15-26)21-12-8-19(9-13-21)25-23(28)29-22-4-2-1-3-5-22;17-13-1-5-15(6-2-13)19-9-11-20(12-10-19)16-7-3-14(18)4-8-16;8-7(9)10-6-4-2-1-3-5-6;1-2;;;;/h1-13H,14-17H2,(H,25,28);1-8H,9-12,18H2;1-5H;1H3;;;;
InChIKeyKIKMEKMDLCPZAL-UHFFFAOYSA-N
XLogP10.61
TPSA103.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001223.42
LogP ≤ 510.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 159108394
[4-[4-[4-(phenoxycarbonylamino)phenyl]piperazin-1-yl]phenyl] acetate
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phenyl N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamate
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methanamine;phenyl carbonochloridate
CID 91260916
methyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate
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phenyl N-(4-carbamoylphenyl)carbamate
CID 60631229
2-[4-(4-aminophenyl)piperazin-1-yl]-N-(4-anilinophenyl)acetamide
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(4-acetamidophenyl) N-phenylcarbamate
CID 58706000

Frequently Asked Questions

What is the IUPAC name of CID 157268184?
The IUPAC name of CID 157268184 (CID 157268184) is not available.
What is the SMILES notation for CID 157268184?
The canonical SMILES for CID 157268184 is Nc1ccc(N2CCN(c3ccc(Br)cc3)CC2)cc1.O=C(Cl)Oc1ccccc1.O=C(Nc1ccc(N2CCN(c3ccc(Br)cc3)CC2)cc1)Oc1ccccc1.[B].[B].[B]C.[V].[W].
What is the InChIKey of CID 157268184?
The InChIKey is KIKMEKMDLCPZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O2.C16H18BrN3.C7H5ClO2.CH3B.2B.V.W/c24-18-6-10-20(11-7-18)26-14-16-27(17-15-26)21-12-8-19(9-13-21)25-23(28)29-22-4-2-1-3-5-22;17-13-1-5-15(6-2-13)19-9-11-20(12-10-19)16-7-3-14(18)4-8-16;8-7(9)10-6-4-2-1-3-5-6;1-2;;;;/h1-13H,14-17H2,(H,25,28);1-8H,9-12,18H2;1-5H;1H3;;;;.
What are the key properties of CID 157268184?
CID 157268184 has a molecular weight of 1223.42 g/mol, XLogP of 10.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157268184 is sourced from PubChem (CID 157268184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).