CID 174133024

C62H50BN2O — CID 174133024

IUPAC—
SMILESCC1(C)CCC(C)(C)c2cc(N3c4ccc(-c5ccccc5)cc4[B]c4c(-c5ccc(-c6ccccc6)cc5Nc5cccc(-c6ccccc6)c5)cc5oc6ccccc6c5c43)ccc21
InChIInChI=1S/C62H50BN2O/c1-61(2)33-34-62(3,4)52-38-47(29-31-51(52)61)65-55-32-28-44(41-19-10-6-11-20-41)36-53(55)63-59-50(39-57-58(60(59)65)49-25-14-15-26-56(49)66-57)48-30-27-45(42-21-12-7-13-22-42)37-54(48)64-46-24-16-23-43(35-46)40-17-8-5-9-18-40/h5-32,35-39,64H,33-34H2,1-4H3
InChIKeyJZMIKVOLADWSPV-UHFFFAOYSA-N
MW849.91 g/mol
LogP15.78
Rot. Bonds7

About CID 174133024

CID 174133024 (PubChem CID 174133024) has the molecular formula C62H50BN2O and a molecular weight of 849.91 g/mol.

Molecular Properties

Compound NameCID 174133024
PubChem CID174133024
Molecular FormulaC62H50BN2O
Molecular Weight849.91 g/mol
Exact Mass849.40
IUPAC Name—
SMILESCC1(C)CCC(C)(C)c2cc(N3c4ccc(-c5ccccc5)cc4[B]c4c(-c5ccc(-c6ccccc6)cc5Nc5cccc(-c6ccccc6)c5)cc5oc6ccccc6c5c43)ccc21
InChIInChI=1S/C62H50BN2O/c1-61(2)33-34-62(3,4)52-38-47(29-31-51(52)61)65-55-32-28-44(41-19-10-6-11-20-41)36-53(55)63-59-50(39-57-58(60(59)65)49-25-14-15-26-56(49)66-57)48-30-27-45(42-21-12-7-13-22-42)37-54(48)64-46-24-16-23-43(35-46)40-17-8-5-9-18-40/h5-32,35-39,64H,33-34H2,1-4H3
InChIKeyJZMIKVOLADWSPV-UHFFFAOYSA-N
XLogP15.78
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.91
LogP ≤ 515.78
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

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Frequently Asked Questions

What is the IUPAC name of CID 174133024?
The IUPAC name of CID 174133024 (CID 174133024) is not available.
What is the SMILES notation for CID 174133024?
The canonical SMILES for CID 174133024 is CC1(C)CCC(C)(C)c2cc(N3c4ccc(-c5ccccc5)cc4[B]c4c(-c5ccc(-c6ccccc6)cc5Nc5cccc(-c6ccccc6)c5)cc5oc6ccccc6c5c43)ccc21.
What is the InChIKey of CID 174133024?
The InChIKey is JZMIKVOLADWSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50BN2O/c1-61(2)33-34-62(3,4)52-38-47(29-31-51(52)61)65-55-32-28-44(41-19-10-6-11-20-41)36-53(55)63-59-50(39-57-58(60(59)65)49-25-14-15-26-56(49)66-57)48-30-27-45(42-21-12-7-13-22-42)37-54(48)64-46-24-16-23-43(35-46)40-17-8-5-9-18-40/h5-32,35-39,64H,33-34H2,1-4H3.
What are the key properties of CID 174133024?
CID 174133024 has a molecular weight of 849.91 g/mol, XLogP of 15.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174133024 is sourced from PubChem (CID 174133024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).