CID 174016747

C62H47BN3 — CID 174016747

IUPAC—
SMILESCc1ccccc1-c1cc(-c2ccccc2Nc2cccc(-c3ccccc3)c2)c2c(c1)N(c1ccc(-c3ccccc3)cc1C)c1ccc(N(c3ccccc3)c3ccccc3)cc1[B]2
InChIInChI=1S/C62H47BN3/c1-43-20-15-16-31-54(43)49-40-56(55-32-17-18-33-58(55)64-50-26-19-25-47(39-50)45-21-7-3-8-22-45)62-61(41-49)66(59-36-34-48(38-44(59)2)46-23-9-4-10-24-46)60-37-35-53(42-57(60)63-62)65(51-27-11-5-12-28-51)52-29-13-6-14-30-52/h3-42,64H,1-2H3
InChIKeyBMOJZISAURYSPN-UHFFFAOYSA-N
MW844.89 g/mol
LogP15.62
Rot. Bonds10

About CID 174016747

CID 174016747 (PubChem CID 174016747) has the molecular formula C62H47BN3 and a molecular weight of 844.89 g/mol.

Molecular Properties

Compound NameCID 174016747
PubChem CID174016747
Molecular FormulaC62H47BN3
Molecular Weight844.89 g/mol
Exact Mass844.39
IUPAC Name—
SMILESCc1ccccc1-c1cc(-c2ccccc2Nc2cccc(-c3ccccc3)c2)c2c(c1)N(c1ccc(-c3ccccc3)cc1C)c1ccc(N(c3ccccc3)c3ccccc3)cc1[B]2
InChIInChI=1S/C62H47BN3/c1-43-20-15-16-31-54(43)49-40-56(55-32-17-18-33-58(55)64-50-26-19-25-47(39-50)45-21-7-3-8-22-45)62-61(41-49)66(59-36-34-48(38-44(59)2)46-23-9-4-10-24-46)60-37-35-53(42-57(60)63-62)65(51-27-11-5-12-28-51)52-29-13-6-14-30-52/h3-42,64H,1-2H3
InChIKeyBMOJZISAURYSPN-UHFFFAOYSA-N
XLogP15.62
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.89
LogP ≤ 515.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174018434
CID 174018434
CID 174147504
CID 174147504
CID 174133007
CID 174133007
CID 174133064
CID 174133064
CID 174133062
CID 174133062
N-[4-[3-(2-methylphenyl)phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 146556750
CID 174133031
CID 174133031
2-(2-methylphenyl)-N-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]aniline
CID 90454881
N-(3-phenylphenyl)-2-(4-phenylphenyl)aniline
CID 135167428
CID 174014459
CID 174014459
2-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline
CID 129300972
CID 174014927
CID 174014927

Frequently Asked Questions

What is the IUPAC name of CID 174016747?
The IUPAC name of CID 174016747 (CID 174016747) is not available.
What is the SMILES notation for CID 174016747?
The canonical SMILES for CID 174016747 is Cc1ccccc1-c1cc(-c2ccccc2Nc2cccc(-c3ccccc3)c2)c2c(c1)N(c1ccc(-c3ccccc3)cc1C)c1ccc(N(c3ccccc3)c3ccccc3)cc1[B]2.
What is the InChIKey of CID 174016747?
The InChIKey is BMOJZISAURYSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H47BN3/c1-43-20-15-16-31-54(43)49-40-56(55-32-17-18-33-58(55)64-50-26-19-25-47(39-50)45-21-7-3-8-22-45)62-61(41-49)66(59-36-34-48(38-44(59)2)46-23-9-4-10-24-46)60-37-35-53(42-57(60)63-62)65(51-27-11-5-12-28-51)52-29-13-6-14-30-52/h3-42,64H,1-2H3.
What are the key properties of CID 174016747?
CID 174016747 has a molecular weight of 844.89 g/mol, XLogP of 15.62, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174016747 is sourced from PubChem (CID 174016747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).