CID 139133998

C54H48B2CoN12 — CID 139133998

IUPAC—
SMILESCc1cc(C)n([B-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[Co+2].c1ccc2c(-c3ccn([B-](n4ccc(-c5cccc6ccccc56)n4)n4ccc(-c5cccc6ccccc56)n4)n3)cccc2c1
InChIInChI=1S/C39H27BN6.C15H21BN6.Co/c1-4-16-31-28(10-1)13-7-19-34(31)37-22-25-44(41-37)40(45-26-23-38(42-45)35-20-8-14-29-11-2-5-17-32(29)35)46-27-24-39(43-46)36-21-9-15-30-12-3-6-18-33(30)36;1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;/h1-27H;7-9H,1-6H3;/q2*-1;+2
InChIKeyBDKGPFFGSFMZRM-UHFFFAOYSA-N
MW945.62 g/mol
LogP10.72
Rot. Bonds9

About CID 139133998

CID 139133998 (PubChem CID 139133998) has the molecular formula C54H48B2CoN12 and a molecular weight of 945.62 g/mol.

Molecular Properties

Compound NameCID 139133998
PubChem CID139133998
Molecular FormulaC54H48B2CoN12
Molecular Weight945.62 g/mol
Exact Mass945.36
IUPAC Name—
SMILESCc1cc(C)n([B-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[Co+2].c1ccc2c(-c3ccn([B-](n4ccc(-c5cccc6ccccc56)n4)n4ccc(-c5cccc6ccccc56)n4)n3)cccc2c1
InChIInChI=1S/C39H27BN6.C15H21BN6.Co/c1-4-16-31-28(10-1)13-7-19-34(31)37-22-25-44(41-37)40(45-26-23-38(42-45)35-20-8-14-29-11-2-5-17-32(29)35)46-27-24-39(43-46)36-21-9-15-30-12-3-6-18-33(30)36;1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;/h1-27H;7-9H,1-6H3;/q2*-1;+2
InChIKeyBDKGPFFGSFMZRM-UHFFFAOYSA-N
XLogP10.72
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.62
LogP ≤ 510.72
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 139133998?
The IUPAC name of CID 139133998 (CID 139133998) is not available.
What is the SMILES notation for CID 139133998?
The canonical SMILES for CID 139133998 is Cc1cc(C)n([B-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[Co+2].c1ccc2c(-c3ccn([B-](n4ccc(-c5cccc6ccccc56)n4)n4ccc(-c5cccc6ccccc56)n4)n3)cccc2c1.
What is the InChIKey of CID 139133998?
The InChIKey is BDKGPFFGSFMZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27BN6.C15H21BN6.Co/c1-4-16-31-28(10-1)13-7-19-34(31)37-22-25-44(41-37)40(45-26-23-38(42-45)35-20-8-14-29-11-2-5-17-32(29)35)46-27-24-39(43-46)36-21-9-15-30-12-3-6-18-33(30)36;1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;/h1-27H;7-9H,1-6H3;/q2*-1;+2.
What are the key properties of CID 139133998?
CID 139133998 has a molecular weight of 945.62 g/mol, XLogP of 10.72, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139133998 is sourced from PubChem (CID 139133998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).