CID 174113325

C45H32BN2 — CID 174113325

IUPAC—
SMILESCC1(C)c2ccccc2-c2cccc(-c3cc(-c4ccccc4Nc4ccccc4)c4c5c3c3ccccc3n5-c3ccccc3[B]4)c21
InChIInChI=1S/C45H32BN2/c1-45(2)36-22-9-6-17-29(36)31-20-14-21-32(42(31)45)34-27-35(30-18-7-11-24-38(30)47-28-15-4-3-5-16-28)43-44-41(34)33-19-8-12-25-39(33)48(44)40-26-13-10-23-37(40)46-43/h3-27,47H,1-2H3
InChIKeyQUYGHWTZFYTGJH-UHFFFAOYSA-N
MW611.58 g/mol
LogP10.14
Rot. Bonds4

About CID 174113325

CID 174113325 (PubChem CID 174113325) has the molecular formula C45H32BN2 and a molecular weight of 611.58 g/mol.

Molecular Properties

Compound NameCID 174113325
PubChem CID174113325
Molecular FormulaC45H32BN2
Molecular Weight611.58 g/mol
Exact Mass611.27
IUPAC Name—
SMILESCC1(C)c2ccccc2-c2cccc(-c3cc(-c4ccccc4Nc4ccccc4)c4c5c3c3ccccc3n5-c3ccccc3[B]4)c21
InChIInChI=1S/C45H32BN2/c1-45(2)36-22-9-6-17-29(36)31-20-14-21-32(42(31)45)34-27-35(30-18-7-11-24-38(30)47-28-15-4-3-5-16-28)43-44-41(34)33-19-8-12-25-39(33)48(44)40-26-13-10-23-37(40)46-43/h3-27,47H,1-2H3
InChIKeyQUYGHWTZFYTGJH-UHFFFAOYSA-N
XLogP10.14
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.58
LogP ≤ 510.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 174113325 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 174114373
CID 174114373
CID 174113481
CID 174113481
CID 174113633
CID 174113633
CID 174113523
CID 174113523
CID 174114184
CID 174114184
CID 174113746
CID 174113746
CID 174113421
CID 174113421
CID 174113883
CID 174113883
CID 174115255
CID 174115255
CID 174115151
CID 174115151
N-[4-(4-carbazol-9-ylnaphthalen-2-yl)phenyl]-9,9-dimethylfluoren-1-amine
CID 139568438
CID 174114111
CID 174114111

Frequently Asked Questions

What is the IUPAC name of CID 174113325?
The IUPAC name of CID 174113325 (CID 174113325) is not available.
What is the SMILES notation for CID 174113325?
The canonical SMILES for CID 174113325 is CC1(C)c2ccccc2-c2cccc(-c3cc(-c4ccccc4Nc4ccccc4)c4c5c3c3ccccc3n5-c3ccccc3[B]4)c21.
What is the InChIKey of CID 174113325?
The InChIKey is QUYGHWTZFYTGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32BN2/c1-45(2)36-22-9-6-17-29(36)31-20-14-21-32(42(31)45)34-27-35(30-18-7-11-24-38(30)47-28-15-4-3-5-16-28)43-44-41(34)33-19-8-12-25-39(33)48(44)40-26-13-10-23-37(40)46-43/h3-27,47H,1-2H3.
What are the key properties of CID 174113325?
CID 174113325 has a molecular weight of 611.58 g/mol, XLogP of 10.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174113325 is sourced from PubChem (CID 174113325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).