CID 139171117

C30H52BCoN7O- — CID 139171117

IUPAC—
SMILESCC(C)c1cc(C(C)(C)C)nn1[BH-](n1nc(C(C)(C)C)cc1C(C)C)n1nc(C(C)(C)C)cc1C(C)C.[Co].[N]=O
InChIInChI=1S/C30H52BN6.Co.NO/c1-19(2)22-16-25(28(7,8)9)32-35(22)31(36-23(20(3)4)17-26(33-36)29(10,11)12)37-24(21(5)6)18-27(34-37)30(13,14)15;;1-2/h16-21,31H,1-15H3;;/q-1;;
InChIKeyZHRGPULNTVFGLX-UHFFFAOYSA-N
MW596.54 g/mol
LogP6.75
Rot. Bonds6

About CID 139171117

CID 139171117 (PubChem CID 139171117) has the molecular formula C30H52BCoN7O- and a molecular weight of 596.54 g/mol.

Molecular Properties

Compound NameCID 139171117
PubChem CID139171117
Molecular FormulaC30H52BCoN7O-
Molecular Weight596.54 g/mol
Exact Mass596.37
IUPAC Name—
SMILESCC(C)c1cc(C(C)(C)C)nn1[BH-](n1nc(C(C)(C)C)cc1C(C)C)n1nc(C(C)(C)C)cc1C(C)C.[Co].[N]=O
InChIInChI=1S/C30H52BN6.Co.NO/c1-19(2)22-16-25(28(7,8)9)32-35(22)31(36-23(20(3)4)17-26(33-36)29(10,11)12)37-24(21(5)6)18-27(34-37)30(13,14)15;;1-2/h16-21,31H,1-15H3;;/q-1;;
InChIKeyZHRGPULNTVFGLX-UHFFFAOYSA-N
XLogP6.75
TPSA92.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.54
LogP ≤ 56.75
H-Bond Donors ≤ 50
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 139171117?
The IUPAC name of CID 139171117 (CID 139171117) is not available.
What is the SMILES notation for CID 139171117?
The canonical SMILES for CID 139171117 is CC(C)c1cc(C(C)(C)C)nn1[BH-](n1nc(C(C)(C)C)cc1C(C)C)n1nc(C(C)(C)C)cc1C(C)C.[Co].[N]=O.
What is the InChIKey of CID 139171117?
The InChIKey is ZHRGPULNTVFGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52BN6.Co.NO/c1-19(2)22-16-25(28(7,8)9)32-35(22)31(36-23(20(3)4)17-26(33-36)29(10,11)12)37-24(21(5)6)18-27(34-37)30(13,14)15;;1-2/h16-21,31H,1-15H3;;/q-1;;.
What are the key properties of CID 139171117?
CID 139171117 has a molecular weight of 596.54 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139171117 is sourced from PubChem (CID 139171117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).