CID 174115255

C55H34BN2O2 — CID 174115255

IUPAC—
SMILESCc1ccc(Nc2cc3c(cc2-c2cc(-c4ccccc4-c4ccccc4)c4c5ccccc5n5c4c2[B]c2cc4oc6ccccc6c4cc2-5)oc2ccccc23)cc1
InChIInChI=1S/C55H34BN2O2/c1-32-23-25-34(26-24-32)57-46-28-41-37-17-8-11-21-49(37)59-51(41)30-40(46)44-27-43(36-16-6-5-15-35(36)33-13-3-2-4-14-33)53-39-19-7-10-20-47(39)58-48-29-42-38-18-9-12-22-50(38)60-52(42)31-45(48)56-54(44)55(53)58/h2-31,57H,1H3
InChIKeyKNEJOIGRPFAAHZ-UHFFFAOYSA-N
MW765.70 g/mol
LogP13.60
Rot. Bonds5

About CID 174115255

CID 174115255 (PubChem CID 174115255) has the molecular formula C55H34BN2O2 and a molecular weight of 765.70 g/mol.

Molecular Properties

Compound NameCID 174115255
PubChem CID174115255
Molecular FormulaC55H34BN2O2
Molecular Weight765.70 g/mol
Exact Mass765.27
IUPAC Name—
SMILESCc1ccc(Nc2cc3c(cc2-c2cc(-c4ccccc4-c4ccccc4)c4c5ccccc5n5c4c2[B]c2cc4oc6ccccc6c4cc2-5)oc2ccccc23)cc1
InChIInChI=1S/C55H34BN2O2/c1-32-23-25-34(26-24-32)57-46-28-41-37-17-8-11-21-49(37)59-51(41)30-40(46)44-27-43(36-16-6-5-15-35(36)33-13-3-2-4-14-33)53-39-19-7-10-20-47(39)58-48-29-42-38-18-9-12-22-50(38)60-52(42)31-45(48)56-54(44)55(53)58/h2-31,57H,1H3
InChIKeyKNEJOIGRPFAAHZ-UHFFFAOYSA-N
XLogP13.60
TPSA43.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.70
LogP ≤ 513.60
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

CID 174114184
CID 174114184
CID 174114002
CID 174114002
CID 174114150
CID 174114150
CID 174113746
CID 174113746
CID 174114204
CID 174114204
CID 174114849
CID 174114849
CID 174114295
CID 174114295
CID 174122534
CID 174122534
CID 174114922
CID 174114922
CID 174119493
CID 174119493
CID 174115080
CID 174115080
CID 174122238
CID 174122238

Frequently Asked Questions

What is the IUPAC name of CID 174115255?
The IUPAC name of CID 174115255 (CID 174115255) is not available.
What is the SMILES notation for CID 174115255?
The canonical SMILES for CID 174115255 is Cc1ccc(Nc2cc3c(cc2-c2cc(-c4ccccc4-c4ccccc4)c4c5ccccc5n5c4c2[B]c2cc4oc6ccccc6c4cc2-5)oc2ccccc23)cc1.
What is the InChIKey of CID 174115255?
The InChIKey is KNEJOIGRPFAAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34BN2O2/c1-32-23-25-34(26-24-32)57-46-28-41-37-17-8-11-21-49(37)59-51(41)30-40(46)44-27-43(36-16-6-5-15-35(36)33-13-3-2-4-14-33)53-39-19-7-10-20-47(39)58-48-29-42-38-18-9-12-22-50(38)60-52(42)31-45(48)56-54(44)55(53)58/h2-31,57H,1H3.
What are the key properties of CID 174115255?
CID 174115255 has a molecular weight of 765.70 g/mol, XLogP of 13.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174115255 is sourced from PubChem (CID 174115255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).