CID 139137456

C60H52B2N12Ni2O2 — CID 139137456

IUPAC—
SMILESCc1cc(-c2ccccc2)nn1[B-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2[O-])cc1C.Cc1cc(-c2ccccc2)nn1[B-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2[O-])cc1C.[Ni+2].[Ni+2]
InChIInChI=1S/2C30H27BN6O.2Ni/c2*1-21-18-27(24-12-6-4-7-13-24)32-35(21)31(36-22(2)19-28(33-36)25-14-8-5-9-15-25)37-23(3)20-29(34-37)26-16-10-11-17-30(26)38;;/h2*4-20,38H,1-3H3;;/q2*-1;2*+2/p-2
InChIKeyUQHUYLMGVQNZRF-UHFFFAOYSA-L
MW1112.17 g/mol
LogP10.41
Rot. Bonds12

About CID 139137456

CID 139137456 (PubChem CID 139137456) has the molecular formula C60H52B2N12Ni2O2 and a molecular weight of 1112.17 g/mol.

Molecular Properties

Compound NameCID 139137456
PubChem CID139137456
Molecular FormulaC60H52B2N12Ni2O2
Molecular Weight1112.17 g/mol
Exact Mass1110.32
IUPAC Name—
SMILESCc1cc(-c2ccccc2)nn1[B-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2[O-])cc1C.Cc1cc(-c2ccccc2)nn1[B-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2[O-])cc1C.[Ni+2].[Ni+2]
InChIInChI=1S/2C30H27BN6O.2Ni/c2*1-21-18-27(24-12-6-4-7-13-24)32-35(21)31(36-22(2)19-28(33-36)25-14-8-5-9-15-25)37-23(3)20-29(34-37)26-16-10-11-17-30(26)38;;/h2*4-20,38H,1-3H3;;/q2*-1;2*+2/p-2
InChIKeyUQHUYLMGVQNZRF-UHFFFAOYSA-L
XLogP10.41
TPSA153.04 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.17
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 139137456?
The IUPAC name of CID 139137456 (CID 139137456) is not available.
What is the SMILES notation for CID 139137456?
The canonical SMILES for CID 139137456 is Cc1cc(-c2ccccc2)nn1[B-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2[O-])cc1C.Cc1cc(-c2ccccc2)nn1[B-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2[O-])cc1C.[Ni+2].[Ni+2].
What is the InChIKey of CID 139137456?
The InChIKey is UQHUYLMGVQNZRF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C30H27BN6O.2Ni/c2*1-21-18-27(24-12-6-4-7-13-24)32-35(21)31(36-22(2)19-28(33-36)25-14-8-5-9-15-25)37-23(3)20-29(34-37)26-16-10-11-17-30(26)38;;/h2*4-20,38H,1-3H3;;/q2*-1;2*+2/p-2.
What are the key properties of CID 139137456?
CID 139137456 has a molecular weight of 1112.17 g/mol, XLogP of 10.41, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139137456 is sourced from PubChem (CID 139137456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).