CID 174016956

C57H48BN2 — CID 174016956

IUPAC—
SMILESCC1(C)CCCc2cc3c(cc21)C(C)(C)c1cccc2c1N3c1cc(-c3ccccc3)cc(-c3cc(-c4ccccc4)ccc3Nc3cccc(-c4ccccc4)c3)c1[B]2
InChIInChI=1S/C57H48BN2/c1-56(2)30-16-24-42-34-52-49(36-48(42)56)57(3,4)47-26-15-27-50-55(47)60(52)53-35-43(39-21-12-7-13-22-39)33-46(54(53)58-50)45-32-41(38-19-10-6-11-20-38)28-29-51(45)59-44-25-14-23-40(31-44)37-17-8-5-9-18-37/h5-15,17-23,25-29,31-36,59H,16,24,30H2,1-4H3
InChIKeyYGEWICXBIMLEAI-UHFFFAOYSA-N
MW771.84 g/mol
LogP13.79
Rot. Bonds6

About CID 174016956

CID 174016956 (PubChem CID 174016956) has the molecular formula C57H48BN2 and a molecular weight of 771.84 g/mol.

Molecular Properties

Compound NameCID 174016956
PubChem CID174016956
Molecular FormulaC57H48BN2
Molecular Weight771.84 g/mol
Exact Mass771.39
IUPAC Name—
SMILESCC1(C)CCCc2cc3c(cc21)C(C)(C)c1cccc2c1N3c1cc(-c3ccccc3)cc(-c3cc(-c4ccccc4)ccc3Nc3cccc(-c4ccccc4)c3)c1[B]2
InChIInChI=1S/C57H48BN2/c1-56(2)30-16-24-42-34-52-49(36-48(42)56)57(3,4)47-26-15-27-50-55(47)60(52)53-35-43(39-21-12-7-13-22-39)33-46(54(53)58-50)45-32-41(38-19-10-6-11-20-38)28-29-51(45)59-44-25-14-23-40(31-44)37-17-8-5-9-18-37/h5-15,17-23,25-29,31-36,59H,16,24,30H2,1-4H3
InChIKeyYGEWICXBIMLEAI-UHFFFAOYSA-N
XLogP13.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.84
LogP ≤ 513.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 174016956 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 174017495
CID 174017495
CID 174014459
CID 174014459
CID 174147504
CID 174147504
CID 174017585
CID 174017585
CID 174017976
CID 174017976
CID 174014927
CID 174014927
CID 174018433
CID 174018433
CID 174016669
CID 174016669
CID 174015503
CID 174015503
CID 174127386
CID 174127386
CID 174017613
CID 174017613
2-(9,9-dimethylfluoren-4-yl)-N-(3-phenylphenyl)-4-[9-(4-phenylphenyl)carbazol-3-yl]aniline
CID 121343863

Frequently Asked Questions

What is the IUPAC name of CID 174016956?
The IUPAC name of CID 174016956 (CID 174016956) is not available.
What is the SMILES notation for CID 174016956?
The canonical SMILES for CID 174016956 is CC1(C)CCCc2cc3c(cc21)C(C)(C)c1cccc2c1N3c1cc(-c3ccccc3)cc(-c3cc(-c4ccccc4)ccc3Nc3cccc(-c4ccccc4)c3)c1[B]2.
What is the InChIKey of CID 174016956?
The InChIKey is YGEWICXBIMLEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H48BN2/c1-56(2)30-16-24-42-34-52-49(36-48(42)56)57(3,4)47-26-15-27-50-55(47)60(52)53-35-43(39-21-12-7-13-22-39)33-46(54(53)58-50)45-32-41(38-19-10-6-11-20-38)28-29-51(45)59-44-25-14-23-40(31-44)37-17-8-5-9-18-37/h5-15,17-23,25-29,31-36,59H,16,24,30H2,1-4H3.
What are the key properties of CID 174016956?
CID 174016956 has a molecular weight of 771.84 g/mol, XLogP of 13.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174016956 is sourced from PubChem (CID 174016956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).