CID 164999683

C56H52B2ClN4O2- — CID 164999683

IUPAC—
SMILESC.C.CC1(C)OB(c2ccc3c(c2)c2cccc4c5ccccc5n3c42)OC1(C)C.Cc1ccc(-c2ccc3c(c2)c2cccc4c5ccccc5n3c42)nc1.Cc1ccc(Cl)nc1.[B-]
InChIInChI=1S/C24H22BNO2.C24H16N2.C6H6ClN.2CH4.B/c1-23(2)24(3,4)28-25(27-23)15-12-13-21-19(14-15)18-10-7-9-17-16-8-5-6-11-20(16)26(21)22(17)18;1-15-9-11-21(25-14-15)16-10-12-23-20(13-16)19-7-4-6-18-17-5-2-3-8-22(17)26(23)24(18)19;1-5-2-3-6(7)8-4-5;;;/h5-14H,1-4H3;2-14H,1H3;2-4H,1H3;2*1H4;/q;;;;;-1
InChIKeyKJNWXHAUSXGLSJ-UHFFFAOYSA-N
MW870.14 g/mol
LogP14.28
Rot. Bonds2

About CID 164999683

CID 164999683 (PubChem CID 164999683) has the molecular formula C56H52B2ClN4O2- and a molecular weight of 870.14 g/mol.

Molecular Properties

Compound NameCID 164999683
PubChem CID164999683
Molecular FormulaC56H52B2ClN4O2-
Molecular Weight870.14 g/mol
Exact Mass869.40
IUPAC Name—
SMILESC.C.CC1(C)OB(c2ccc3c(c2)c2cccc4c5ccccc5n3c42)OC1(C)C.Cc1ccc(-c2ccc3c(c2)c2cccc4c5ccccc5n3c42)nc1.Cc1ccc(Cl)nc1.[B-]
InChIInChI=1S/C24H22BNO2.C24H16N2.C6H6ClN.2CH4.B/c1-23(2)24(3,4)28-25(27-23)15-12-13-21-19(14-15)18-10-7-9-17-16-8-5-6-11-20(16)26(21)22(17)18;1-15-9-11-21(25-14-15)16-10-12-23-20(13-16)19-7-4-6-18-17-5-2-3-8-22(17)26(23)24(18)19;1-5-2-3-6(7)8-4-5;;;/h5-14H,1-4H3;2-14H,1H3;2-4H,1H3;2*1H4;/q;;;;;-1
InChIKeyKJNWXHAUSXGLSJ-UHFFFAOYSA-N
XLogP14.28
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.14
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 164999683?
The IUPAC name of CID 164999683 (CID 164999683) is not available.
What is the SMILES notation for CID 164999683?
The canonical SMILES for CID 164999683 is C.C.CC1(C)OB(c2ccc3c(c2)c2cccc4c5ccccc5n3c42)OC1(C)C.Cc1ccc(-c2ccc3c(c2)c2cccc4c5ccccc5n3c42)nc1.Cc1ccc(Cl)nc1.[B-].
What is the InChIKey of CID 164999683?
The InChIKey is KJNWXHAUSXGLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BNO2.C24H16N2.C6H6ClN.2CH4.B/c1-23(2)24(3,4)28-25(27-23)15-12-13-21-19(14-15)18-10-7-9-17-16-8-5-6-11-20(16)26(21)22(17)18;1-15-9-11-21(25-14-15)16-10-12-23-20(13-16)19-7-4-6-18-17-5-2-3-8-22(17)26(23)24(18)19;1-5-2-3-6(7)8-4-5;;;/h5-14H,1-4H3;2-14H,1H3;2-4H,1H3;2*1H4;/q;;;;;-1.
What are the key properties of CID 164999683?
CID 164999683 has a molecular weight of 870.14 g/mol, XLogP of 14.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164999683 is sourced from PubChem (CID 164999683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).