CID 159753537

C56H71BBrN6O2 — CID 159753537

IUPAC—
SMILESCCCCCCCCc1ccc(/N=N/c2ccc(-c3ccc(N(C)C)cc3)cc2)cc1.CCCCCCCCc1ccc(/N=N/c2ccc(Br)cc2)cc1.CN(C)c1ccc(O[B]O)cc1
InChIInChI=1S/C28H35N3.C20H25BrN2.C8H11BNO2/c1-4-5-6-7-8-9-10-23-11-17-26(18-12-23)29-30-27-19-13-24(14-20-27)25-15-21-28(22-16-25)31(2)3;1-2-3-4-5-6-7-8-17-9-13-19(14-10-17)22-23-20-15-11-18(21)12-16-20;1-10(2)7-3-5-8(6-4-7)12-9-11/h11-22H,4-10H2,1-3H3;9-16H,2-8H2,1H3;3-6,11H,1-2H3/b30-29+;23-22+;
InChIKeyQCUUJKVRJPHPNJ-FEIQWABQSA-N
MW950.94 g/mol
LogP17.16
Rot. Bonds23

About CID 159753537

CID 159753537 (PubChem CID 159753537) has the molecular formula C56H71BBrN6O2 and a molecular weight of 950.94 g/mol.

Molecular Properties

Compound NameCID 159753537
PubChem CID159753537
Molecular FormulaC56H71BBrN6O2
Molecular Weight950.94 g/mol
Exact Mass949.49
IUPAC Name—
SMILESCCCCCCCCc1ccc(/N=N/c2ccc(-c3ccc(N(C)C)cc3)cc2)cc1.CCCCCCCCc1ccc(/N=N/c2ccc(Br)cc2)cc1.CN(C)c1ccc(O[B]O)cc1
InChIInChI=1S/C28H35N3.C20H25BrN2.C8H11BNO2/c1-4-5-6-7-8-9-10-23-11-17-26(18-12-23)29-30-27-19-13-24(14-20-27)25-15-21-28(22-16-25)31(2)3;1-2-3-4-5-6-7-8-17-9-13-19(14-10-17)22-23-20-15-11-18(21)12-16-20;1-10(2)7-3-5-8(6-4-7)12-9-11/h11-22H,4-10H2,1-3H3;9-16H,2-8H2,1H3;3-6,11H,1-2H3/b30-29+;23-22+;
InChIKeyQCUUJKVRJPHPNJ-FEIQWABQSA-N
XLogP17.16
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.94
LogP ≤ 517.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 159753537?
The IUPAC name of CID 159753537 (CID 159753537) is not available.
What is the SMILES notation for CID 159753537?
The canonical SMILES for CID 159753537 is CCCCCCCCc1ccc(/N=N/c2ccc(-c3ccc(N(C)C)cc3)cc2)cc1.CCCCCCCCc1ccc(/N=N/c2ccc(Br)cc2)cc1.CN(C)c1ccc(O[B]O)cc1.
What is the InChIKey of CID 159753537?
The InChIKey is QCUUJKVRJPHPNJ-FEIQWABQSA-N. The full InChI is InChI=1S/C28H35N3.C20H25BrN2.C8H11BNO2/c1-4-5-6-7-8-9-10-23-11-17-26(18-12-23)29-30-27-19-13-24(14-20-27)25-15-21-28(22-16-25)31(2)3;1-2-3-4-5-6-7-8-17-9-13-19(14-10-17)22-23-20-15-11-18(21)12-16-20;1-10(2)7-3-5-8(6-4-7)12-9-11/h11-22H,4-10H2,1-3H3;9-16H,2-8H2,1H3;3-6,11H,1-2H3/b30-29+;23-22+;.
What are the key properties of CID 159753537?
CID 159753537 has a molecular weight of 950.94 g/mol, XLogP of 17.16, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159753537 is sourced from PubChem (CID 159753537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).