CID 174115080

C53H34BN2O — CID 174115080

IUPAC—
SMILESCc1ccc(Nc2ccccc2-c2c3c4c(c5ccccc25)c2c5ccccc5ccc2n4-c2cc4c(-c5ccccc5)c(-c5ccccc5)oc4cc2[B]3)cc1
InChIInChI=1S/C53H34BN2O/c1-32-24-27-36(28-25-32)55-43-23-13-12-22-40(43)48-38-20-10-11-21-39(38)50-49-37-19-9-8-14-33(37)26-29-44(49)56-45-30-41-46(31-42(45)54-51(48)52(50)56)57-53(35-17-6-3-7-18-35)47(41)34-15-4-2-5-16-34/h2-31,55H,1H3
InChIKeyRRIPDGCKFXSZGC-UHFFFAOYSA-N
MW725.68 g/mol
LogP12.86
Rot. Bonds5

About CID 174115080

CID 174115080 (PubChem CID 174115080) has the molecular formula C53H34BN2O and a molecular weight of 725.68 g/mol.

Molecular Properties

Compound NameCID 174115080
PubChem CID174115080
Molecular FormulaC53H34BN2O
Molecular Weight725.68 g/mol
Exact Mass725.28
IUPAC Name—
SMILESCc1ccc(Nc2ccccc2-c2c3c4c(c5ccccc25)c2c5ccccc5ccc2n4-c2cc4c(-c5ccccc5)c(-c5ccccc5)oc4cc2[B]3)cc1
InChIInChI=1S/C53H34BN2O/c1-32-24-27-36(28-25-32)55-43-23-13-12-22-40(43)48-38-20-10-11-21-39(38)50-49-37-19-9-8-14-33(37)26-29-44(49)56-45-30-41-46(31-42(45)54-51(48)52(50)56)57-53(35-17-6-3-7-18-35)47(41)34-15-4-2-5-16-34/h2-31,55H,1H3
InChIKeyRRIPDGCKFXSZGC-UHFFFAOYSA-N
XLogP12.86
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.68
LogP ≤ 512.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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CID 174131617

Frequently Asked Questions

What is the IUPAC name of CID 174115080?
The IUPAC name of CID 174115080 (CID 174115080) is not available.
What is the SMILES notation for CID 174115080?
The canonical SMILES for CID 174115080 is Cc1ccc(Nc2ccccc2-c2c3c4c(c5ccccc25)c2c5ccccc5ccc2n4-c2cc4c(-c5ccccc5)c(-c5ccccc5)oc4cc2[B]3)cc1.
What is the InChIKey of CID 174115080?
The InChIKey is RRIPDGCKFXSZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34BN2O/c1-32-24-27-36(28-25-32)55-43-23-13-12-22-40(43)48-38-20-10-11-21-39(38)50-49-37-19-9-8-14-33(37)26-29-44(49)56-45-30-41-46(31-42(45)54-51(48)52(50)56)57-53(35-17-6-3-7-18-35)47(41)34-15-4-2-5-16-34/h2-31,55H,1H3.
What are the key properties of CID 174115080?
CID 174115080 has a molecular weight of 725.68 g/mol, XLogP of 12.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174115080 is sourced from PubChem (CID 174115080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).