CID 174014459

C58H46BN2 — CID 174014459

IUPAC—
SMILESCc1cc(C)c(-c2cc(-c3ccccc3Nc3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3c(c2)N2c4ccc5ccccc5c4C(C)(C)c4cccc(c42)[B]3)c(C)c1
InChIInChI=1S/C58H46BN2/c1-36-29-37(2)54(38(3)30-36)44-34-48(47-23-14-15-26-51(47)60-45-32-42(39-17-8-6-9-18-39)31-43(33-45)40-19-10-7-11-20-40)56-53(35-44)61-52-28-27-41-21-12-13-22-46(41)55(52)58(4,5)49-24-16-25-50(59-56)57(49)61/h6-35,60H,1-5H3
InChIKeyZURYVVPITPXUCL-UHFFFAOYSA-N
MW781.83 g/mol
LogP14.25
Rot. Bonds6

About CID 174014459

CID 174014459 (PubChem CID 174014459) has the molecular formula C58H46BN2 and a molecular weight of 781.83 g/mol.

Molecular Properties

Compound NameCID 174014459
PubChem CID174014459
Molecular FormulaC58H46BN2
Molecular Weight781.83 g/mol
Exact Mass781.38
IUPAC Name—
SMILESCc1cc(C)c(-c2cc(-c3ccccc3Nc3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3c(c2)N2c4ccc5ccccc5c4C(C)(C)c4cccc(c42)[B]3)c(C)c1
InChIInChI=1S/C58H46BN2/c1-36-29-37(2)54(38(3)30-36)44-34-48(47-23-14-15-26-51(47)60-45-32-42(39-17-8-6-9-18-39)31-43(33-45)40-19-10-7-11-20-40)56-53(35-44)61-52-28-27-41-21-12-13-22-46(41)55(52)58(4,5)49-24-16-25-50(59-56)57(49)61/h6-35,60H,1-5H3
InChIKeyZURYVVPITPXUCL-UHFFFAOYSA-N
XLogP14.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.83
LogP ≤ 514.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 174014459 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 174017976
CID 174017976
CID 174017585
CID 174017585
CID 174017495
CID 174017495
CID 174127386
CID 174127386
CID 174147504
CID 174147504
CID 174016956
CID 174016956
CID 174016669
CID 174016669
CID 174017549
CID 174017549
CID 174113481
CID 174113481
CID 174113523
CID 174113523
CID 174018064
CID 174018064
CID 174017423
CID 174017423

Frequently Asked Questions

What is the IUPAC name of CID 174014459?
The IUPAC name of CID 174014459 (CID 174014459) is not available.
What is the SMILES notation for CID 174014459?
The canonical SMILES for CID 174014459 is Cc1cc(C)c(-c2cc(-c3ccccc3Nc3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3c(c2)N2c4ccc5ccccc5c4C(C)(C)c4cccc(c42)[B]3)c(C)c1.
What is the InChIKey of CID 174014459?
The InChIKey is ZURYVVPITPXUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46BN2/c1-36-29-37(2)54(38(3)30-36)44-34-48(47-23-14-15-26-51(47)60-45-32-42(39-17-8-6-9-18-39)31-43(33-45)40-19-10-7-11-20-40)56-53(35-44)61-52-28-27-41-21-12-13-22-46(41)55(52)58(4,5)49-24-16-25-50(59-56)57(49)61/h6-35,60H,1-5H3.
What are the key properties of CID 174014459?
CID 174014459 has a molecular weight of 781.83 g/mol, XLogP of 14.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174014459 is sourced from PubChem (CID 174014459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).