CID 174017585

C54H42BN2O — CID 174017585

IUPAC—
SMILESCc1cc(C)c(-c2cc(-c3cc(-c4ccccc4)ccc3Nc3cccc4c3oc3ccccc34)c3c(c2)N2c4ccccc4C(C)(C)c4cccc(c42)[B]3)c(C)c1
InChIInChI=1S/C54H42BN2O/c1-32-27-33(2)50(34(3)28-32)37-30-41(51-48(31-37)57-47-23-11-10-19-42(47)54(4,5)43-20-14-21-44(55-51)52(43)57)40-29-36(35-15-7-6-8-16-35)25-26-45(40)56-46-22-13-18-39-38-17-9-12-24-49(38)58-53(39)46/h6-31,56H,1-5H3
InChIKeyLCHJATSRACHBAO-UHFFFAOYSA-N
MW745.76 g/mol
LogP13.33
Rot. Bonds5

About CID 174017585

CID 174017585 (PubChem CID 174017585) has the molecular formula C54H42BN2O and a molecular weight of 745.76 g/mol.

Molecular Properties

Compound NameCID 174017585
PubChem CID174017585
Molecular FormulaC54H42BN2O
Molecular Weight745.76 g/mol
Exact Mass745.34
IUPAC Name—
SMILESCc1cc(C)c(-c2cc(-c3cc(-c4ccccc4)ccc3Nc3cccc4c3oc3ccccc34)c3c(c2)N2c4ccccc4C(C)(C)c4cccc(c42)[B]3)c(C)c1
InChIInChI=1S/C54H42BN2O/c1-32-27-33(2)50(34(3)28-32)37-30-41(51-48(31-37)57-47-23-11-10-19-42(47)54(4,5)43-20-14-21-44(55-51)52(43)57)40-29-36(35-15-7-6-8-16-35)25-26-45(40)56-46-22-13-18-39-38-17-9-12-24-49(38)58-53(39)46/h6-31,56H,1-5H3
InChIKeyLCHJATSRACHBAO-UHFFFAOYSA-N
XLogP13.33
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.76
LogP ≤ 513.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 174017585 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 174016669
CID 174016669
CID 174014459
CID 174014459
CID 174017976
CID 174017976
CID 174017423
CID 174017423
CID 174147504
CID 174147504
CID 174017495
CID 174017495
CID 174127386
CID 174127386
N-[4-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 170656832
CID 174133044
CID 174133044
CID 174016334
CID 174016334
CID 174017549
CID 174017549
N-[9,9-bis(2,4,6-trimethylphenyl)fluoren-4-yl]dibenzofuran-4-amine
CID 177114189

Frequently Asked Questions

What is the IUPAC name of CID 174017585?
The IUPAC name of CID 174017585 (CID 174017585) is not available.
What is the SMILES notation for CID 174017585?
The canonical SMILES for CID 174017585 is Cc1cc(C)c(-c2cc(-c3cc(-c4ccccc4)ccc3Nc3cccc4c3oc3ccccc34)c3c(c2)N2c4ccccc4C(C)(C)c4cccc(c42)[B]3)c(C)c1.
What is the InChIKey of CID 174017585?
The InChIKey is LCHJATSRACHBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42BN2O/c1-32-27-33(2)50(34(3)28-32)37-30-41(51-48(31-37)57-47-23-11-10-19-42(47)54(4,5)43-20-14-21-44(55-51)52(43)57)40-29-36(35-15-7-6-8-16-35)25-26-45(40)56-46-22-13-18-39-38-17-9-12-24-49(38)58-53(39)46/h6-31,56H,1-5H3.
What are the key properties of CID 174017585?
CID 174017585 has a molecular weight of 745.76 g/mol, XLogP of 13.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017585 is sourced from PubChem (CID 174017585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).