CID 139133997

C48H36B2CoN12 — CID 139133997

IUPAC—
SMILES[Co+2].c1ccc2cc(-c3ccn([B-](n4ccc(-c5ccc6ccccc6c5)n4)n4ccc(-c5ccc6ccccc6c5)n4)n3)ccc2c1.c1cnn([B-](n2cccn2)n2cccn2)c1
InChIInChI=1S/C39H27BN6.C9H9BN6.Co/c1-4-10-31-25-34(16-13-28(31)7-1)37-19-22-44(41-37)40(45-23-20-38(42-45)35-17-14-29-8-2-5-11-32(29)26-35)46-24-21-39(43-46)36-18-15-30-9-3-6-12-33(30)27-36;1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;/h1-27H;1-9H;/q2*-1;+2
InChIKeyKWOMURNJDACAFQ-UHFFFAOYSA-N
MW861.46 g/mol
LogP8.87
Rot. Bonds9

About CID 139133997

CID 139133997 (PubChem CID 139133997) has the molecular formula C48H36B2CoN12 and a molecular weight of 861.46 g/mol.

Molecular Properties

Compound NameCID 139133997
PubChem CID139133997
Molecular FormulaC48H36B2CoN12
Molecular Weight861.46 g/mol
Exact Mass861.27
IUPAC Name—
SMILES[Co+2].c1ccc2cc(-c3ccn([B-](n4ccc(-c5ccc6ccccc6c5)n4)n4ccc(-c5ccc6ccccc6c5)n4)n3)ccc2c1.c1cnn([B-](n2cccn2)n2cccn2)c1
InChIInChI=1S/C39H27BN6.C9H9BN6.Co/c1-4-10-31-25-34(16-13-28(31)7-1)37-19-22-44(41-37)40(45-23-20-38(42-45)35-17-14-29-8-2-5-11-32(29)26-35)46-24-21-39(43-46)36-18-15-30-9-3-6-12-33(30)27-36;1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;/h1-27H;1-9H;/q2*-1;+2
InChIKeyKWOMURNJDACAFQ-UHFFFAOYSA-N
XLogP8.87
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.46
LogP ≤ 58.87
H-Bond Donors ≤ 50
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 139133997?
The IUPAC name of CID 139133997 (CID 139133997) is not available.
What is the SMILES notation for CID 139133997?
The canonical SMILES for CID 139133997 is [Co+2].c1ccc2cc(-c3ccn([B-](n4ccc(-c5ccc6ccccc6c5)n4)n4ccc(-c5ccc6ccccc6c5)n4)n3)ccc2c1.c1cnn([B-](n2cccn2)n2cccn2)c1.
What is the InChIKey of CID 139133997?
The InChIKey is KWOMURNJDACAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27BN6.C9H9BN6.Co/c1-4-10-31-25-34(16-13-28(31)7-1)37-19-22-44(41-37)40(45-23-20-38(42-45)35-17-14-29-8-2-5-11-32(29)26-35)46-24-21-39(43-46)36-18-15-30-9-3-6-12-33(30)27-36;1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;/h1-27H;1-9H;/q2*-1;+2.
What are the key properties of CID 139133997?
CID 139133997 has a molecular weight of 861.46 g/mol, XLogP of 8.87, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139133997 is sourced from PubChem (CID 139133997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).