CID 174112636

C33H23BN4O2 — CID 174112636

IUPAC—
SMILES[B]c1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(OC(=O)c5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C33H23BN4O2/c34-27-12-18-30(19-13-27)37-35-28-14-8-24(9-15-28)6-7-25-10-16-29(17-11-25)36-38-31-20-22-32(23-21-31)40-33(39)26-4-2-1-3-5-26/h1-23H/b7-6+,37-35+,38-36+
InChIKeyDKZSNRUDSHWPTE-NTULVJAHSA-N
MW518.39 g/mol
LogP8.70
Rot. Bonds8

About CID 174112636

CID 174112636 (PubChem CID 174112636) has the molecular formula C33H23BN4O2 and a molecular weight of 518.39 g/mol.

Molecular Properties

Compound NameCID 174112636
PubChem CID174112636
Molecular FormulaC33H23BN4O2
Molecular Weight518.39 g/mol
Exact Mass518.19
IUPAC Name—
SMILES[B]c1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(OC(=O)c5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C33H23BN4O2/c34-27-12-18-30(19-13-27)37-35-28-14-8-24(9-15-28)6-7-25-10-16-29(17-11-25)36-38-31-20-22-32(23-21-31)40-33(39)26-4-2-1-3-5-26/h1-23H/b7-6+,37-35+,38-36+
InChIKeyDKZSNRUDSHWPTE-NTULVJAHSA-N
XLogP8.70
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.39
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[3,5,6-tris[2-(4-benzoyloxyphenyl)ethenyl]pyrazin-2-yl]ethenyl]phenyl] benzoate
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[4-[(1E,6E)-7-(4-benzoyloxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate
CID 45276598
[4-(hydroxyiminomethyl)phenyl] benzoate
CID 880956
[4-[(4-chlorophenyl)iminomethyl]phenyl] benzoate
CID 691027
phenyl 4-[(E)-2-bromoethenyl]benzoate
CID 102410543
(4-methylphenyl) 4-[(4-formylphenyl)diazenyl]benzoate
CID 145376836
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
[4-(2,2,2-trifluoroethyldiazenyl)phenyl] benzoate
CID 122398247
[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate
CID 122206762
ethane;[4-[(4-methylphenyl)diazenyl]phenyl] 4-methylbenzoate
CID 145376493
[3-hydroxy-5-[(E)-2-phenylethenyl]phenyl] benzoate
CID 15940306

Frequently Asked Questions

What is the IUPAC name of CID 174112636?
The IUPAC name of CID 174112636 (CID 174112636) is not available.
What is the SMILES notation for CID 174112636?
The canonical SMILES for CID 174112636 is [B]c1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(OC(=O)c5ccccc5)cc4)cc3)cc2)cc1.
What is the InChIKey of CID 174112636?
The InChIKey is DKZSNRUDSHWPTE-NTULVJAHSA-N. The full InChI is InChI=1S/C33H23BN4O2/c34-27-12-18-30(19-13-27)37-35-28-14-8-24(9-15-28)6-7-25-10-16-29(17-11-25)36-38-31-20-22-32(23-21-31)40-33(39)26-4-2-1-3-5-26/h1-23H/b7-6+,37-35+,38-36+.
What are the key properties of CID 174112636?
CID 174112636 has a molecular weight of 518.39 g/mol, XLogP of 8.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174112636 is sourced from PubChem (CID 174112636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).