CID 10439149

C34H51BFeN6O2- — CID 10439149

IUPAC—
SMILESCC(C)c1cc(C(C)C)n([B-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.O=C(O)c1ccccc1.[Fe]
InChIInChI=1S/C27H45BN6.C7H6O2.Fe/c1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;8-7(9)6-4-2-1-3-5-6;/h13-21H,1-12H3;1-5H,(H,8,9);/q-1;;
InChIKeyMTUDQWHVWZYVLM-UHFFFAOYSA-N
MW642.48 g/mol
LogP8.33
Rot. Bonds10

About CID 10439149

CID 10439149 (PubChem CID 10439149) has the molecular formula C34H51BFeN6O2- and a molecular weight of 642.48 g/mol.

Molecular Properties

Compound NameCID 10439149
PubChem CID10439149
Molecular FormulaC34H51BFeN6O2-
Molecular Weight642.48 g/mol
Exact Mass642.35
IUPAC Name—
SMILESCC(C)c1cc(C(C)C)n([B-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.O=C(O)c1ccccc1.[Fe]
InChIInChI=1S/C27H45BN6.C7H6O2.Fe/c1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;8-7(9)6-4-2-1-3-5-6;/h13-21H,1-12H3;1-5H,(H,8,9);/q-1;;
InChIKeyMTUDQWHVWZYVLM-UHFFFAOYSA-N
XLogP8.33
TPSA90.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.48
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 10439149?
The IUPAC name of CID 10439149 (CID 10439149) is not available.
What is the SMILES notation for CID 10439149?
The canonical SMILES for CID 10439149 is CC(C)c1cc(C(C)C)n([B-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.O=C(O)c1ccccc1.[Fe].
What is the InChIKey of CID 10439149?
The InChIKey is MTUDQWHVWZYVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45BN6.C7H6O2.Fe/c1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;8-7(9)6-4-2-1-3-5-6;/h13-21H,1-12H3;1-5H,(H,8,9);/q-1;;.
What are the key properties of CID 10439149?
CID 10439149 has a molecular weight of 642.48 g/mol, XLogP of 8.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10439149 is sourced from PubChem (CID 10439149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).