CID 11399949

C40H37BClCoN8 — CID 11399949

IUPAC—
SMILESCc1cc(-c2ccccc2)n[nH]1.Cc1cc(-c2ccccc2)nn1[B-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.Cl[Co+]
InChIInChI=1S/C30H27BN6.C10H10N2.ClH.Co/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;1-8-7-10(12-11-8)9-5-3-2-4-6-9;;/h4-21H,1-3H3;2-7H,1H3,(H,11,12);1H;/q-1;;;+2/p-1
InChIKeyPSWLQSSLVJKWDG-UHFFFAOYSA-M
MW734.99 g/mol
LogP9.20
Rot. Bonds7

About CID 11399949

CID 11399949 (PubChem CID 11399949) has the molecular formula C40H37BClCoN8 and a molecular weight of 734.99 g/mol.

Molecular Properties

Compound NameCID 11399949
PubChem CID11399949
Molecular FormulaC40H37BClCoN8
Molecular Weight734.99 g/mol
Exact Mass734.23
IUPAC Name—
SMILESCc1cc(-c2ccccc2)n[nH]1.Cc1cc(-c2ccccc2)nn1[B-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.Cl[Co+]
InChIInChI=1S/C30H27BN6.C10H10N2.ClH.Co/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;1-8-7-10(12-11-8)9-5-3-2-4-6-9;;/h4-21H,1-3H3;2-7H,1H3,(H,11,12);1H;/q-1;;;+2/p-1
InChIKeyPSWLQSSLVJKWDG-UHFFFAOYSA-M
XLogP9.20
TPSA82.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.99
LogP ≤ 59.20
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 11399949?
The IUPAC name of CID 11399949 (CID 11399949) is not available.
What is the SMILES notation for CID 11399949?
The canonical SMILES for CID 11399949 is Cc1cc(-c2ccccc2)n[nH]1.Cc1cc(-c2ccccc2)nn1[B-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.Cl[Co+].
What is the InChIKey of CID 11399949?
The InChIKey is PSWLQSSLVJKWDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H27BN6.C10H10N2.ClH.Co/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;1-8-7-10(12-11-8)9-5-3-2-4-6-9;;/h4-21H,1-3H3;2-7H,1H3,(H,11,12);1H;/q-1;;;+2/p-1.
What are the key properties of CID 11399949?
CID 11399949 has a molecular weight of 734.99 g/mol, XLogP of 9.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11399949 is sourced from PubChem (CID 11399949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).