CID 56981937

C44H56B2N2 — CID 56981937

IUPAC—
SMILESCC(C)N(C([B]CCCC[B]C(=C(c1ccccc1)c1ccccc1)N(C(C)C)C(C)C)=C(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C44H56B2N2/c1-33(2)47(34(3)4)43(41(37-23-13-9-14-24-37)38-25-15-10-16-26-38)45-31-21-22-32-46-44(48(35(5)6)36(7)8)42(39-27-17-11-18-28-39)40-29-19-12-20-30-40/h9-20,23-30,33-36H,21-22,31-32H2,1-8H3
InChIKeyBLUPWZMCFNGMLK-UHFFFAOYSA-N
MW634.57 g/mol
LogP11.08
Rot. Bonds17

About CID 56981937

CID 56981937 (PubChem CID 56981937) has the molecular formula C44H56B2N2 and a molecular weight of 634.57 g/mol.

Molecular Properties

Compound NameCID 56981937
PubChem CID56981937
Molecular FormulaC44H56B2N2
Molecular Weight634.57 g/mol
Exact Mass634.46
IUPAC Name—
SMILESCC(C)N(C([B]CCCC[B]C(=C(c1ccccc1)c1ccccc1)N(C(C)C)C(C)C)=C(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C44H56B2N2/c1-33(2)47(34(3)4)43(41(37-23-13-9-14-24-37)38-25-15-10-16-26-38)45-31-21-22-32-46-44(48(35(5)6)36(7)8)42(39-27-17-11-18-28-39)40-29-19-12-20-30-40/h9-20,23-30,33-36H,21-22,31-32H2,1-8H3
InChIKeyBLUPWZMCFNGMLK-UHFFFAOYSA-N
XLogP11.08
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.57
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 56981937?
The IUPAC name of CID 56981937 (CID 56981937) is not available.
What is the SMILES notation for CID 56981937?
The canonical SMILES for CID 56981937 is CC(C)N(C([B]CCCC[B]C(=C(c1ccccc1)c1ccccc1)N(C(C)C)C(C)C)=C(c1ccccc1)c1ccccc1)C(C)C.
What is the InChIKey of CID 56981937?
The InChIKey is BLUPWZMCFNGMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56B2N2/c1-33(2)47(34(3)4)43(41(37-23-13-9-14-24-37)38-25-15-10-16-26-38)45-31-21-22-32-46-44(48(35(5)6)36(7)8)42(39-27-17-11-18-28-39)40-29-19-12-20-30-40/h9-20,23-30,33-36H,21-22,31-32H2,1-8H3.
What are the key properties of CID 56981937?
CID 56981937 has a molecular weight of 634.57 g/mol, XLogP of 11.08, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 56981937 is sourced from PubChem (CID 56981937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).