CID 142308542

C64H72BN2O2 — CID 142308542

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1cc(-c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)C(C)(C)C4(C)C)nc2)cc(-c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)C(C)(C)C4(C)C)nc2)c1
InChIInChI=1S/C64H72BN2O2/c1-57(2)51-29-25-40(36-53(51)59(5,6)61(57,9)10)55-31-27-42(38-66-55)47-21-17-19-23-49(47)44-33-45(35-46(34-44)65-69-64(15,16)63(13,14)68)50-24-20-18-22-48(50)43-28-32-56(67-39-43)41-26-30-52-54(37-41)60(7,8)62(11,12)58(52,3)4/h17-39,68H,1-16H3
InChIKeyVNWKODKSWBEQLB-UHFFFAOYSA-N
MW912.10 g/mol
LogP15.48
Rot. Bonds10

About CID 142308542

CID 142308542 (PubChem CID 142308542) has the molecular formula C64H72BN2O2 and a molecular weight of 912.10 g/mol.

Molecular Properties

Compound NameCID 142308542
PubChem CID142308542
Molecular FormulaC64H72BN2O2
Molecular Weight912.10 g/mol
Exact Mass911.57
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1cc(-c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)C(C)(C)C4(C)C)nc2)cc(-c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)C(C)(C)C4(C)C)nc2)c1
InChIInChI=1S/C64H72BN2O2/c1-57(2)51-29-25-40(36-53(51)59(5,6)61(57,9)10)55-31-27-42(38-66-55)47-21-17-19-23-49(47)44-33-45(35-46(34-44)65-69-64(15,16)63(13,14)68)50-24-20-18-22-48(50)43-28-32-56(67-39-43)41-26-30-52-54(37-41)60(7,8)62(11,12)58(52,3)4/h17-39,68H,1-16H3
InChIKeyVNWKODKSWBEQLB-UHFFFAOYSA-N
XLogP15.48
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.10
LogP ≤ 515.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 142308542?
The IUPAC name of CID 142308542 (CID 142308542) is not available.
What is the SMILES notation for CID 142308542?
The canonical SMILES for CID 142308542 is CC(C)(O)C(C)(C)O[B]c1cc(-c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)C(C)(C)C4(C)C)nc2)cc(-c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)C(C)(C)C4(C)C)nc2)c1.
What is the InChIKey of CID 142308542?
The InChIKey is VNWKODKSWBEQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H72BN2O2/c1-57(2)51-29-25-40(36-53(51)59(5,6)61(57,9)10)55-31-27-42(38-66-55)47-21-17-19-23-49(47)44-33-45(35-46(34-44)65-69-64(15,16)63(13,14)68)50-24-20-18-22-48(50)43-28-32-56(67-39-43)41-26-30-52-54(37-41)60(7,8)62(11,12)58(52,3)4/h17-39,68H,1-16H3.
What are the key properties of CID 142308542?
CID 142308542 has a molecular weight of 912.10 g/mol, XLogP of 15.48, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142308542 is sourced from PubChem (CID 142308542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).