CID 174016669

C55H36BN2O2 — CID 174016669

IUPAC—
SMILESCC1(C)c2cc3ccccc3cc2N2c3cc4c(oc5ccccc54)c(-c4cc(-c5ccccc5)ccc4Nc4cccc5c4oc4ccccc45)c3[B]c3cccc1c32
InChIInChI=1S/C55H36BN2O2/c1-55(2)41-21-13-22-43-52(41)58(46-30-34-17-7-6-16-33(34)29-42(46)55)47-31-39-37-19-9-11-25-49(37)60-54(39)50(51(47)56-43)40-28-35(32-14-4-3-5-15-32)26-27-44(40)57-45-23-12-20-38-36-18-8-10-24-48(36)59-53(38)45/h3-31,57H,1-2H3
InChIKeyMJNHMPLACADPOA-UHFFFAOYSA-N
MW767.72 g/mol
LogP13.79
Rot. Bonds4

About CID 174016669

CID 174016669 (PubChem CID 174016669) has the molecular formula C55H36BN2O2 and a molecular weight of 767.72 g/mol.

Molecular Properties

Compound NameCID 174016669
PubChem CID174016669
Molecular FormulaC55H36BN2O2
Molecular Weight767.72 g/mol
Exact Mass767.29
IUPAC Name—
SMILESCC1(C)c2cc3ccccc3cc2N2c3cc4c(oc5ccccc54)c(-c4cc(-c5ccccc5)ccc4Nc4cccc5c4oc4ccccc45)c3[B]c3cccc1c32
InChIInChI=1S/C55H36BN2O2/c1-55(2)41-21-13-22-43-52(41)58(46-30-34-17-7-6-16-33(34)29-42(46)55)47-31-39-37-19-9-11-25-49(37)60-54(39)50(51(47)56-43)40-28-35(32-14-4-3-5-15-32)26-27-44(40)57-45-23-12-20-38-36-18-8-10-24-48(36)59-53(38)45/h3-31,57H,1-2H3
InChIKeyMJNHMPLACADPOA-UHFFFAOYSA-N
XLogP13.79
TPSA41.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.72
LogP ≤ 513.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 174016334
26,26-dimethyl-16-phenyl-19-(4-phenylphenyl)-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene
CID 174016479
CID 174018290
CID 174018290
CID 174017878
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CID 174016956
CID 174016956
2-dibenzofuran-4-yl-9,9-dimethyl-7-phenyl-10-(4-phenylphenyl)acridine
CID 70936203
CID 174017886
CID 174017886

Frequently Asked Questions

What is the IUPAC name of CID 174016669?
The IUPAC name of CID 174016669 (CID 174016669) is not available.
What is the SMILES notation for CID 174016669?
The canonical SMILES for CID 174016669 is CC1(C)c2cc3ccccc3cc2N2c3cc4c(oc5ccccc54)c(-c4cc(-c5ccccc5)ccc4Nc4cccc5c4oc4ccccc45)c3[B]c3cccc1c32.
What is the InChIKey of CID 174016669?
The InChIKey is MJNHMPLACADPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36BN2O2/c1-55(2)41-21-13-22-43-52(41)58(46-30-34-17-7-6-16-33(34)29-42(46)55)47-31-39-37-19-9-11-25-49(37)60-54(39)50(51(47)56-43)40-28-35(32-14-4-3-5-15-32)26-27-44(40)57-45-23-12-20-38-36-18-8-10-24-48(36)59-53(38)45/h3-31,57H,1-2H3.
What are the key properties of CID 174016669?
CID 174016669 has a molecular weight of 767.72 g/mol, XLogP of 13.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174016669 is sourced from PubChem (CID 174016669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).