CID 174113523

C48H37BN3 — CID 174113523

IUPAC—
SMILESCC1(C)c2ccccc2N(c2cc(-c3ccccc3Nc3ccccc3)c3c4c2c2cccc5c2n4-c2c(cccc2C5(C)C)[B]3)c2ccccc21
InChIInChI=1S/C48H37BN3/c1-47(2)33-20-9-12-26-39(33)51(40-27-13-10-21-34(40)47)41-28-32(30-18-8-11-25-38(30)50-29-16-6-5-7-17-29)43-46-42(41)31-19-14-22-35-44(31)52(46)45-36(48(35,3)4)23-15-24-37(45)49-43/h5-28,50H,1-4H3
InChIKeyGFZUGSRRYURCMC-UHFFFAOYSA-N
MW666.66 g/mol
LogP10.91
Rot. Bonds4

About CID 174113523

CID 174113523 (PubChem CID 174113523) has the molecular formula C48H37BN3 and a molecular weight of 666.66 g/mol.

Molecular Properties

Compound NameCID 174113523
PubChem CID174113523
Molecular FormulaC48H37BN3
Molecular Weight666.66 g/mol
Exact Mass666.31
IUPAC Name—
SMILESCC1(C)c2ccccc2N(c2cc(-c3ccccc3Nc3ccccc3)c3c4c2c2cccc5c2n4-c2c(cccc2C5(C)C)[B]3)c2ccccc21
InChIInChI=1S/C48H37BN3/c1-47(2)33-20-9-12-26-39(33)51(40-27-13-10-21-34(40)47)41-28-32(30-18-8-11-25-38(30)50-29-16-6-5-7-17-29)43-46-42(41)31-19-14-22-35-44(31)52(46)45-36(48(35,3)4)23-15-24-37(45)49-43/h5-28,50H,1-4H3
InChIKeyGFZUGSRRYURCMC-UHFFFAOYSA-N
XLogP10.91
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.66
LogP ≤ 510.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 174113523 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 174113481
CID 174113481
CID 174113325
CID 174113325
CID 174114373
CID 174114373
CID 174127386
CID 174127386
CID 174147504
CID 174147504
CID 174113633
CID 174113633
CID 174015503
CID 174015503
CID 174017976
CID 174017976
CID 174014459
CID 174014459
CID 174113883
CID 174113883
CID 174017585
CID 174017585
CID 174113746
CID 174113746

Frequently Asked Questions

What is the IUPAC name of CID 174113523?
The IUPAC name of CID 174113523 (CID 174113523) is not available.
What is the SMILES notation for CID 174113523?
The canonical SMILES for CID 174113523 is CC1(C)c2ccccc2N(c2cc(-c3ccccc3Nc3ccccc3)c3c4c2c2cccc5c2n4-c2c(cccc2C5(C)C)[B]3)c2ccccc21.
What is the InChIKey of CID 174113523?
The InChIKey is GFZUGSRRYURCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37BN3/c1-47(2)33-20-9-12-26-39(33)51(40-27-13-10-21-34(40)47)41-28-32(30-18-8-11-25-38(30)50-29-16-6-5-7-17-29)43-46-42(41)31-19-14-22-35-44(31)52(46)45-36(48(35,3)4)23-15-24-37(45)49-43/h5-28,50H,1-4H3.
What are the key properties of CID 174113523?
CID 174113523 has a molecular weight of 666.66 g/mol, XLogP of 10.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174113523 is sourced from PubChem (CID 174113523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).