CID 174018276

C62H50BN2O — CID 174018276

IUPAC—
SMILESCc1cc(-c2cc3c(cc2Nc2ccc(-c4ccccc4)cc2)C(C)(C)c2ccccc2-3)c2c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(oc3c1ccc1ccccc13)[B]2
InChIInChI=1S/C62H50BN2O/c1-38-33-51(50-36-49-46-23-15-16-24-52(46)62(5,6)53(49)37-54(50)64-44-29-25-40(26-30-44)39-17-9-7-10-18-39)57-56(34-38)65(55-32-28-43(61(2,3)4)35-48(55)41-19-11-8-12-20-41)58-47-31-27-42-21-13-14-22-45(42)59(47)66-60(58)63-57/h7-37,64H,1-6H3
InChIKeyAZZXIJZUJPFZCT-UHFFFAOYSA-N
MW849.91 g/mol
LogP15.68
Rot. Bonds6

About CID 174018276

CID 174018276 (PubChem CID 174018276) has the molecular formula C62H50BN2O and a molecular weight of 849.91 g/mol.

Molecular Properties

Compound NameCID 174018276
PubChem CID174018276
Molecular FormulaC62H50BN2O
Molecular Weight849.91 g/mol
Exact Mass849.40
IUPAC Name—
SMILESCc1cc(-c2cc3c(cc2Nc2ccc(-c4ccccc4)cc2)C(C)(C)c2ccccc2-3)c2c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(oc3c1ccc1ccccc13)[B]2
InChIInChI=1S/C62H50BN2O/c1-38-33-51(50-36-49-46-23-15-16-24-52(46)62(5,6)53(49)37-54(50)64-44-29-25-40(26-30-44)39-17-9-7-10-18-39)57-56(34-38)65(55-32-28-43(61(2,3)4)35-48(55)41-19-11-8-12-20-41)58-47-31-27-42-21-13-14-22-45(42)59(47)66-60(58)63-57/h7-37,64H,1-6H3
InChIKeyAZZXIJZUJPFZCT-UHFFFAOYSA-N
XLogP15.68
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.91
LogP ≤ 515.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 174018276 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 174126446
CID 174126446
CID 174133481
CID 174133481
CID 174018290
CID 174018290
CID 174132427
CID 174132427
CID 174127363
CID 174127363
CID 174017886
CID 174017886
CID 174018023
CID 174018023
N-(4-tert-butyl-2-phenylphenyl)-N-[3-[9,9-dimethyl-2-(4-phenylanilino)fluoren-3-yl]-5-phenylphenyl]-1-benzothiophen-3-amine
CID 170250157
N-(4-tert-butyl-2-phenylphenyl)-9,9-dimethylfluoren-3-amine
CID 164550755
CID 174124117
CID 174124117
CID 174132436
CID 174132436

Frequently Asked Questions

What is the IUPAC name of CID 174018276?
The IUPAC name of CID 174018276 (CID 174018276) is not available.
What is the SMILES notation for CID 174018276?
The canonical SMILES for CID 174018276 is Cc1cc(-c2cc3c(cc2Nc2ccc(-c4ccccc4)cc2)C(C)(C)c2ccccc2-3)c2c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(oc3c1ccc1ccccc13)[B]2.
What is the InChIKey of CID 174018276?
The InChIKey is AZZXIJZUJPFZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50BN2O/c1-38-33-51(50-36-49-46-23-15-16-24-52(46)62(5,6)53(49)37-54(50)64-44-29-25-40(26-30-44)39-17-9-7-10-18-39)57-56(34-38)65(55-32-28-43(61(2,3)4)35-48(55)41-19-11-8-12-20-41)58-47-31-27-42-21-13-14-22-45(42)59(47)66-60(58)63-57/h7-37,64H,1-6H3.
What are the key properties of CID 174018276?
CID 174018276 has a molecular weight of 849.91 g/mol, XLogP of 15.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174018276 is sourced from PubChem (CID 174018276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).