CID 174017614

C47H39BN3 — CID 174017614

IUPAC—
SMILESCCCCCc1cc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2Nc2ccccc2)c2c(c1)-n1c3ccccc3c3cccc(c31)[B]2
InChIInChI=1S/C47H39BN3/c1-2-3-7-17-33-30-41(46-45(31-33)51-44-27-15-14-24-39(44)40-25-16-26-42(48-46)47(40)51)38-29-28-37(32-43(38)49-34-18-8-4-9-19-34)50(35-20-10-5-11-21-35)36-22-12-6-13-23-36/h4-6,8-16,18-32,49H,2-3,7,17H2,1H3
InChIKeyUAIQTVTYMCBQFP-UHFFFAOYSA-N
MW656.66 g/mol
LogP11.37
Rot. Bonds10

About CID 174017614

CID 174017614 (PubChem CID 174017614) has the molecular formula C47H39BN3 and a molecular weight of 656.66 g/mol.

Molecular Properties

Compound NameCID 174017614
PubChem CID174017614
Molecular FormulaC47H39BN3
Molecular Weight656.66 g/mol
Exact Mass656.32
IUPAC Name—
SMILESCCCCCc1cc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2Nc2ccccc2)c2c(c1)-n1c3ccccc3c3cccc(c31)[B]2
InChIInChI=1S/C47H39BN3/c1-2-3-7-17-33-30-41(46-45(31-33)51-44-27-15-14-24-39(44)40-25-16-26-42(48-46)47(40)51)38-29-28-37(32-43(38)49-34-18-8-4-9-19-34)50(35-20-10-5-11-21-35)36-22-12-6-13-23-36/h4-6,8-16,18-32,49H,2-3,7,17H2,1H3
InChIKeyUAIQTVTYMCBQFP-UHFFFAOYSA-N
XLogP11.37
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.66
LogP ≤ 511.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174018371
CID 174018371
CID 174114612
CID 174114612
CID 174018237
CID 174018237
CID 174017618
CID 174017618
CID 174114058
CID 174114058
CID 174113325
CID 174113325
CID 174017719
CID 174017719
CID 174019962
CID 174019962
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-hexyl-N,N-diphenylaniline
CID 20525221
4-octadecyl-N,N-diphenylaniline
CID 162035815
CID 174113452
CID 174113452

Frequently Asked Questions

What is the IUPAC name of CID 174017614?
The IUPAC name of CID 174017614 (CID 174017614) is not available.
What is the SMILES notation for CID 174017614?
The canonical SMILES for CID 174017614 is CCCCCc1cc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2Nc2ccccc2)c2c(c1)-n1c3ccccc3c3cccc(c31)[B]2.
What is the InChIKey of CID 174017614?
The InChIKey is UAIQTVTYMCBQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39BN3/c1-2-3-7-17-33-30-41(46-45(31-33)51-44-27-15-14-24-39(44)40-25-16-26-42(48-46)47(40)51)38-29-28-37(32-43(38)49-34-18-8-4-9-19-34)50(35-20-10-5-11-21-35)36-22-12-6-13-23-36/h4-6,8-16,18-32,49H,2-3,7,17H2,1H3.
What are the key properties of CID 174017614?
CID 174017614 has a molecular weight of 656.66 g/mol, XLogP of 11.37, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017614 is sourced from PubChem (CID 174017614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).