CID 145132450

C63H64B3N6O6 — CID 145132450

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)cc(-c4nc5ccccc5n4-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)c3)nc3ccccc32)cc1
InChIInChI=1S/C63H64B3N6O6/c1-58(2,73)59(3,4)74-64-43-25-31-46(32-26-43)70-52-22-16-13-19-49(52)67-55(70)40-37-41(56-68-50-20-14-17-23-53(50)71(56)47-33-27-44(28-34-47)65-75-60(5,6)61(7,8)76-65)39-42(38-40)57-69-51-21-15-18-24-54(51)72(57)48-35-29-45(30-36-48)66-77-62(9,10)63(11,12)78-66/h13-39,73H,1-12H3
InChIKeyMEYHUIBVRGZEHE-UHFFFAOYSA-N
MW1033.68 g/mol
LogP11.11
Rot. Bonds12

About CID 145132450

CID 145132450 (PubChem CID 145132450) has the molecular formula C63H64B3N6O6 and a molecular weight of 1033.68 g/mol.

Molecular Properties

Compound NameCID 145132450
PubChem CID145132450
Molecular FormulaC63H64B3N6O6
Molecular Weight1033.68 g/mol
Exact Mass1033.52
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)cc(-c4nc5ccccc5n4-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)c3)nc3ccccc32)cc1
InChIInChI=1S/C63H64B3N6O6/c1-58(2,73)59(3,4)74-64-43-25-31-46(32-26-43)70-52-22-16-13-19-49(52)67-55(70)40-37-41(56-68-50-20-14-17-23-53(50)71(56)47-33-27-44(28-34-47)65-75-60(5,6)61(7,8)76-65)39-42(38-40)57-69-51-21-15-18-24-54(51)72(57)48-35-29-45(30-36-48)66-77-62(9,10)63(11,12)78-66/h13-39,73H,1-12H3
InChIKeyMEYHUIBVRGZEHE-UHFFFAOYSA-N
XLogP11.11
TPSA119.84 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.68
LogP ≤ 511.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 145132450?
The IUPAC name of CID 145132450 (CID 145132450) is not available.
What is the SMILES notation for CID 145132450?
The canonical SMILES for CID 145132450 is CC(C)(O)C(C)(C)O[B]c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)cc(-c4nc5ccccc5n4-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)c3)nc3ccccc32)cc1.
What is the InChIKey of CID 145132450?
The InChIKey is MEYHUIBVRGZEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H64B3N6O6/c1-58(2,73)59(3,4)74-64-43-25-31-46(32-26-43)70-52-22-16-13-19-49(52)67-55(70)40-37-41(56-68-50-20-14-17-23-53(50)71(56)47-33-27-44(28-34-47)65-75-60(5,6)61(7,8)76-65)39-42(38-40)57-69-51-21-15-18-24-54(51)72(57)48-35-29-45(30-36-48)66-77-62(9,10)63(11,12)78-66/h13-39,73H,1-12H3.
What are the key properties of CID 145132450?
CID 145132450 has a molecular weight of 1033.68 g/mol, XLogP of 11.11, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145132450 is sourced from PubChem (CID 145132450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).